PHonon/0000755000700200004540000000000012053440273011256 5ustar marsamoscmPHonon/PH/0000755000700200004540000000000012053440276011570 5ustar marsamoscmPHonon/PH/transform_int_so.f900000644000700200004540000003151712053145632015503 0ustar marsamoscm! ! Copyright (C) 2006 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !---------------------------------------------------------------------------- SUBROUTINE transform_int1_so(int1,na,iflag) !---------------------------------------------------------------------------- ! ! This routine multiply int1 by the identity and the Pauli ! matrices, rotate it as appropriate for the spin-orbit case ! and saves it in int1_nc. ! USE kinds, ONLY : DP USE ions_base, ONLY : nat, ityp USE uspp_param, ONLY : nh, nhm USE noncollin_module, ONLY : npol, nspin_mag USE spin_orb, ONLY : fcoef, domag USE phus, ONLY : int1_nc ! IMPLICIT NONE INTEGER :: na, iflag COMPLEX(DP) :: int1(nhm,nhm,3,nat,nspin_mag) ! ! ... local variables ! INTEGER :: ih, jh, lh, kh, ipol, np, is1, is2, ijs COMPLEX(DP) :: fact(4) LOGICAL :: same_lj np=ityp(na) DO ih = 1, nh(np) DO kh = 1, nh(np) IF (same_lj(kh,ih,np)) THEN DO jh = 1, nh(np) DO lh= 1, nh(np) IF (same_lj(lh,jh,np)) THEN DO ipol=1,3 ijs=0 DO is1=1,npol DO is2=1,npol ijs=ijs+1 IF (iflag==0) THEN fact(1)=int1(kh,lh,ipol,na,1) ELSE fact(1)=CONJG(int1(kh,lh,ipol,na,1)) ENDIF int1_nc(ih,jh,ipol,na,ijs)= & int1_nc(ih,jh,ipol,na,ijs) + & fact(1)* & (fcoef(ih,kh,is1,1,np)*fcoef(lh,jh,1,is2,np) + & fcoef(ih,kh,is1,2,np)*fcoef(lh,jh,2,is2,np) ) IF (domag) THEN IF (iflag==0) THEN fact(2)=int1 (kh,lh,ipol,na,2) fact(3)=int1 (kh,lh,ipol,na,3) fact(4)=int1 (kh,lh,ipol,na,4) ELSE fact(2)=CONJG(int1 (kh,lh,ipol,na,2)) fact(3)=CONJG(int1 (kh,lh,ipol,na,3)) fact(4)=CONJG(int1 (kh,lh,ipol,na,4)) ENDIF int1_nc(ih,jh,ipol,na,ijs)= & int1_nc(ih,jh,ipol,na,ijs) + & fact(2)* & (fcoef(ih,kh,is1,1,np)*fcoef(lh,jh,2,is2,np)+ & fcoef(ih,kh,is1,2,np)*fcoef(lh,jh,1,is2,np))+& (0.D0,-1.D0) * fact(3)* & (fcoef(ih,kh,is1,1,np)*fcoef(lh,jh,2,is2,np)- & fcoef(ih,kh,is1,2,np)*fcoef(lh,jh,1,is2,np))+& fact(4)* & (fcoef(ih,kh,is1,1,np)*fcoef(lh,jh,1,is2,np)- & fcoef(ih,kh,is1,2,np)*fcoef(lh,jh,2,is2,np)) END IF END DO END DO END DO END IF END DO END DO END IF END DO END DO ! RETURN END SUBROUTINE transform_int1_so ! !---------------------------------------------------------------------------- SUBROUTINE transform_int2_so(int2,nb,iflag) !---------------------------------------------------------------------------- ! ! This routine rotates int2 as appropriate for the spin-orbit case ! and saves it in int2_so. ! USE kinds, ONLY : DP USE ions_base, ONLY : nat, ityp USE uspp_param, ONLY : nh, nhm USE noncollin_module, ONLY : npol USE spin_orb, ONLY : fcoef USE phus, ONLY : int2_so ! IMPLICIT NONE INTEGER :: nb, iflag COMPLEX(DP) :: int2(nhm,nhm,3,nat,nat) ! ! ... local variables ! INTEGER :: ih, jh, lh, kh, ijs, np, is1, is2, na, ipol COMPLEX(DP) :: fact LOGICAL :: same_lj np=ityp(nb) DO ih = 1, nh(np) DO kh = 1, nh(np) IF (same_lj(kh,ih,np)) THEN DO jh = 1, nh(np) DO lh= 1, nh(np) IF (same_lj(lh,jh,np)) THEN DO na=1,nat DO ipol=1,3 IF (iflag==0) THEN fact=int2(kh,lh,ipol,na,nb) ELSE fact=CONJG(int2(kh,lh,ipol,na,nb)) ENDIF ijs=0 DO is1=1,npol DO is2=1,npol ijs=ijs+1 int2_so(ih,jh,ipol,na,nb,ijs)= & int2_so(ih,jh,ipol,na,nb,ijs)+ & fact* & (fcoef(ih,kh,is1,1,np)*fcoef(lh,jh,1,is2,np) + & fcoef(ih,kh,is1,2,np)*fcoef(lh,jh,2,is2,np) ) END DO END DO END DO END DO END IF END DO END DO END IF END DO END DO ! RETURN END SUBROUTINE transform_int2_so ! !---------------------------------------------------------------------------- SUBROUTINE transform_int3_so(int3,na,npert) !---------------------------------------------------------------------------- ! ! This routine multiply int3 by the identity and the Pauli ! matrices, rotate it as appropriate for the spin-orbit case ! and saves it in int3_nc. ! USE kinds, ONLY : DP USE ions_base, ONLY : nat, ityp USE uspp_param, ONLY : nh, nhm USE noncollin_module, ONLY : npol, nspin_mag USE spin_orb, ONLY : fcoef, domag USE phus, ONLY : int3_nc ! IMPLICIT NONE COMPLEX(DP) :: int3(nhm,nhm,npert,nat,nspin_mag) INTEGER :: na ! ! ... local variables ! INTEGER :: ih, jh, lh, kh, ipol, np, npert, is1, is2, ijs LOGICAL :: same_lj np=ityp(na) DO ih = 1, nh(np) DO kh = 1, nh(np) IF (same_lj(kh,ih,np)) THEN DO jh = 1, nh(np) DO lh= 1, nh(np) IF (same_lj(lh,jh,np)) THEN DO ipol=1,npert ijs=0 DO is1=1,npol DO is2=1,npol ijs=ijs+1 int3_nc(ih,jh,ipol,na,ijs)= & int3_nc(ih,jh,ipol,na,ijs) + & int3 (kh,lh,ipol,na,1)* & (fcoef(ih,kh,is1,1,np)*fcoef(lh,jh,1,is2,np) + & fcoef(ih,kh,is1,2,np)*fcoef(lh,jh,2,is2,np) ) IF (domag) THEN int3_nc(ih,jh,ipol,na,ijs)= & int3_nc(ih,jh,ipol,na,ijs) + & int3(kh,lh,ipol,na,2)* & (fcoef(ih,kh,is1,1,np)*fcoef(lh,jh,2,is2,np)+ & fcoef(ih,kh,is1,2,np)*fcoef(lh,jh,1,is2,np))+& (0.D0,-1.D0) * int3(kh,lh,ipol,na,3)* & (fcoef(ih,kh,is1,1,np)*fcoef(lh,jh,2,is2,np)- & fcoef(ih,kh,is1,2,np)*fcoef(lh,jh,1,is2,np))+& int3 (kh,lh,ipol,na,4)* & (fcoef(ih,kh,is1,1,np)*fcoef(lh,jh,1,is2,np)- & fcoef(ih,kh,is1,2,np)*fcoef(lh,jh,2,is2,np)) END IF END DO END DO END DO END IF END DO END DO END IF END DO END DO ! RETURN END SUBROUTINE transform_int3_so ! !---------------------------------------------------------------------------- SUBROUTINE transform_int4_so(int4,na) !---------------------------------------------------------------------------- ! ! This routine multiply int4 by the identity and the Pauli ! matrices, rotate it as appropriate for the spin-orbit case ! and saves it in int4_nc. ! USE kinds, ONLY : DP USE ions_base, ONLY : nat, ityp USE uspp_param, ONLY : nh, nhm USE noncollin_module, ONLY : npol, nspin_mag USE uspp, ONLY : ijtoh USE spin_orb, ONLY : fcoef, domag USE phus, ONLY : int4_nc ! IMPLICIT NONE INTEGER :: na COMPLEX(DP) :: int4(nhm*(nhm+1)/2,3,3,nat,nspin_mag) ! ! ... local variables ! INTEGER :: ih, jh, lh, kh, ipol, jpol, np, is1, is2, ijs INTEGER :: ijh_l LOGICAL :: same_lj np=ityp(na) DO ih = 1, nh(np) DO kh = 1, nh(np) IF (same_lj(kh,ih,np)) THEN DO jh = 1, nh(np) DO lh= 1, nh(np) IF (same_lj(lh,jh,np)) THEN ijh_l=ijtoh(kh,lh,np) DO ipol=1,3 DO jpol=1,3 ijs=0 DO is1=1,npol DO is2=1,npol ijs=ijs+1 int4_nc(ih,jh,ipol,jpol,na,ijs)= & int4_nc(ih,jh,ipol,jpol,na,ijs) + & int4(ijh_l,ipol,jpol,na,1) * & (fcoef(ih,kh,is1,1,np)*fcoef(lh,jh,1,is2,np)+& fcoef(ih,kh,is1,2,np)*fcoef(lh,jh,2,is2,np)) IF (domag) THEN int4_nc(ih,jh,ipol,jpol,na,ijs)= & int4_nc(ih,jh,ipol,jpol,na,ijs) + & int4(ijh_l,ipol,jpol,na,2)* & (fcoef(ih,kh,is1,1,np)*fcoef(lh,jh,2,is2,np)+& fcoef(ih,kh,is1,2,np)*fcoef(lh,jh,1,is2,np))+& (0.D0,-1.D0) * int4(ijh_l,ipol,jpol,na,3) * & (fcoef(ih,kh,is1,1,np)*fcoef(lh,jh,2,is2,np)-& fcoef(ih,kh,is1,2,np)*fcoef(lh,jh,1,is2,np))+& int4(ijh_l,ipol,jpol,na,4)* & (fcoef(ih,kh,is1,1,np)*fcoef(lh,jh,1,is2,np)- & fcoef(ih,kh,is1,2,np)*fcoef(lh,jh,2,is2,np)) END IF END DO END DO END DO END DO END IF END DO END DO END IF END DO END DO ! RETURN END SUBROUTINE transform_int4_so !---------------------------------------------------------------------------- SUBROUTINE transform_int5_so(int5,nb) !---------------------------------------------------------------------------- ! ! This routine rotates int5 as appropriate for the spin-orbit case ! and saves it in int5_so. ! USE kinds, ONLY : DP USE ions_base, ONLY : nat, ityp USE uspp_param, ONLY : nh, nhm USE uspp, ONLY : ijtoh USE noncollin_module, ONLY : npol USE spin_orb, ONLY : fcoef USE phus, ONLY : int5_so ! IMPLICIT NONE INTEGER :: nb COMPLEX(DP) :: int5(nhm*(nhm+1)/2,3,3,nat,nat) ! ! ... local variables ! INTEGER :: ih, jh, lh, kh, ijs, np, is1, is2, na, ipol, jpol INTEGER :: ijh_l LOGICAL :: same_lj np=ityp(nb) DO ih = 1, nh(np) DO kh = 1, nh(np) IF (same_lj(kh,ih,np)) THEN DO jh = 1, nh(np) DO lh= 1, nh(np) IF (same_lj(lh,jh,np)) THEN ijh_l=ijtoh(kh,lh,np) DO na=1,nat DO ipol=1,3 DO jpol=1,3 ijs=0 DO is1=1,npol DO is2=1,npol ijs=ijs+1 int5_so(ih,jh,ipol,jpol,na,nb,ijs)= & int5_so(ih,jh,ipol,jpol,na,nb,ijs)+ & int5(ijh_l,ipol,jpol,na,nb)* & (fcoef(ih,kh,is1,1,np)*fcoef(lh,jh,1,is2,np) + & fcoef(ih,kh,is1,2,np)*fcoef(lh,jh,2,is2,np) ) END DO END DO END DO END DO END DO END IF END DO END DO END IF END DO END DO ! RETURN END SUBROUTINE transform_int5_so PHonon/PH/phonon.f900000644000700200004540000001161212053145632013410 0ustar marsamoscm! ! Copyright (C) 2001-2009 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- PROGRAM phonon !----------------------------------------------------------------------- ! ! ... This is the main driver of the phonon code. ! ... It reads all the quantities calculated by pwscf, it ! ... checks if some recover file is present and determines ! ... which calculation needs to be done. Finally, it makes ! ... a loop over the q points. At a generic q, if necessary it ! ... recalculates the band structure calling pwscf again. ! ... Then it can calculate the response to an atomic displacement, ! ... the dynamical matrix at that q, and the electron-phonon ! ... interaction at that q. At q=0 it can calculate the linear response ! ... to an electric field perturbation and hence the dielectric ! ... constant, the Born effective charges and the polarizability ! ... at imaginary frequencies. ! ... At q=0, from the second order response to an electric field, ! ... it can calculate also the electro-optic and the raman tensors. ! ... Presently implemented: ! ... dynamical matrix (q/=0) NC [4], US [4], PAW [4] ! ... dynamical matrix (q=0) NC [5], US [5], PAW [4] ! ... dielectric constant NC [5], US [5], PAW [3] ! ... born effective charges NC [5], US [5], PAW [3] ! ... polarizability (iu) NC [2], US [2] ! ... electron-phonon NC [3], US [3] ! ... electro-optic NC [1] ! ... raman tensor NC [1] ! ! NC = norm conserving pseudopotentials ! US = ultrasoft pseudopotentials ! PAW = projector augmented-wave ! [1] LDA, ! [2] [1] + GGA, ! [3] [2] + LSDA/sGGA, ! [4] [3] + Spin-orbit/nonmagnetic, ! [5] [4] + Spin-orbit/magnetic (experimental when available) ! ! Not implemented in ph.x: ! [6] [5] + constraints on the magnetization ! [7] [6] + Hubbard U ! [8] [7] + Hybrid functionals ! [9] ? + External Electric field ! [10] ? + nonperiodic boundary conditions. USE io_global, ONLY : stdout USE disp, ONLY : nqs USE control_ph, ONLY : epsil, trans, bands_computed USE el_phon, ONLY : elph, elph_mat, elph_simple USE output, ONLY : fildrho USE check_stop, ONLY : check_stop_init USE ph_restart, ONLY : ph_writefile, destroy_status_run USE save_ph, ONLY : clean_input_variables USE mp_global, ONLY: mp_startup, nimage USE image_io_routines, ONLY : io_image_start USE environment, ONLY: environment_start ! IMPLICIT NONE ! INTEGER :: iq LOGICAL :: do_band, do_iq, setup_pw CHARACTER (LEN=9) :: code = 'PHONON' CHARACTER (LEN=256) :: auxdyn ! ! Initialize MPI, clocks, print initial messages ! #ifdef __MPI CALL mp_startup ( start_images=.true. ) IF (nimage>1) CALL io_image_start() #endif CALL environment_start ( code ) ! WRITE( stdout, '(/5x,"Ultrasoft (Vanderbilt) Pseudopotentials")' ) ! ! ... and begin with the initialization part ! CALL phq_readin() ! CALL check_stop_init() ! ! ... Checking the status of the calculation and if necessary initialize ! ... the q mesh ! CALL check_initial_status(auxdyn) ! DO iq = 1, nqs ! CALL prepare_q(auxdyn, do_band, do_iq, setup_pw, iq) ! ! If this q is not done in this run, cycle ! IF (.NOT.do_iq) CYCLE ! ! If necessary the bands are recalculated ! IF (setup_pw) CALL run_pwscf(do_band) ! ! Initialize the quantities which do not depend on ! the linear response of the system ! CALL initialize_ph() ! ! electric field perturbation ! IF (epsil) CALL phescf() ! ! phonon perturbation ! IF ( trans ) THEN ! CALL phqscf() CALL dynmatrix_new(iq) ! END IF ! call rotate_dvscf_star(iq) ! ! electron-phonon interaction ! IF ( elph ) THEN ! IF ( .NOT. trans ) THEN ! CALL dvanqq() IF ( elph_mat ) then call ep_matrix_element_wannier() ELSE CALL elphon() END IF ! END IF ! IF ( elph_mat ) then call elphsum_wannier(iq) ELSEIF( elph_simple ) then CALL elphsum_simple() ELSE CALL elphsum() END IF ! END IF ! ! ... cleanup of the variables for the next q point ! CALL clean_pw_ph(iq) ! END DO CALL ph_writefile('init',0) CALL clean_input_variables() CALL collect_grid_files() CALL destroy_status_run() ! IF (bands_computed) CALL print_clock_pw() ! CALL stop_ph( .TRUE. ) ! STOP ! END PROGRAM phonon PHonon/PH/set_dvscf.f900000644000700200004540000000273512053145632014075 0ustar marsamoscm! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine set_dvscf (dvscfs) !----------------------------------------------------------------------- ! ! Read the variation of the charge and ! calculates the local part of the scf potential ! use kinds, only : DP USE gvecs, ONLY : doublegrid USE fft_base, ONLY : dfftp, dffts USE lsda_mod,ONLY : nspin USE units_ph, ONLY : iudrho, lrdrho USE output, ONLY : fildrho implicit none complex(DP) :: dvscfs (dffts%nnr,3) complex(DP) , allocatable :: derho (:,:) integer :: ipl ! counter on the polarizations allocate (derho ( dfftp%nnr, nspin)) if ( fildrho.eq.' ') call errore ('set_dvscf','where is fildrho?',1) ! do ipl = 1, 3 ! ! read from file the variation of the charge ! call davcio_drho (derho (1, 1), lrdrho, iudrho, ipl, -1) ! ! Calculates the local part of the scf potential ! call dv_of_drho (0, derho (1, 1), .false.) ! if (doublegrid) then call cinterpolate (derho (1, 1), dvscfs (1, ipl), -1) else call zcopy (dfftp%nnr, derho (1, 1), 1, dvscfs (1, ipl), 1) endif end do deallocate (derho) return end subroutine set_dvscf PHonon/PH/summarize.f900000644000700200004540000001203412053145632014122 0ustar marsamoscm! ! Copyright (C) 2009 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- SUBROUTINE summarize_epsilon() !----------------------------------------------------------------------- ! ! write the dielectric tensor on output ! USE kinds, only : DP USE io_global, ONLY : stdout USE constants, ONLY: fpi, bohr_radius_angs USE cell_base, ONLY: omega USE noncollin_module, ONLY : npol USE efield_mod, ONLY : epsilon USE control_ph, ONLY : lgamma_gamma, lrpa, lnoloc, done_epsil IMPLICIT NONE INTEGER :: ipol, jpol ! counter on polarizations ! counter on records ! counter on k points REAL(DP) :: chi(3,3) ! IF (.NOT. done_epsil) RETURN ! IF (lnoloc) THEN WRITE( stdout, '(/,10x,"Dielectric constant in cartesian axis (DV_Hxc=0)",/)') ELSE IF (lrpa) THEN WRITE( stdout, '(/,10x,"RPA dielectric constant in cartesian axis (DV_xc=0)",/)') ELSE WRITE( stdout, '(/,10x,"Dielectric constant in cartesian axis ",/)') ENDIF WRITE( stdout, '(10x,"(",3f18.9," )")') ((epsilon(ipol,jpol), ipol=1,3), jpol=1,3) IF (lgamma_gamma) THEN ! ! The system is probably a molecule. Try to estimate the polarizability ! DO ipol=1,3 DO jpol=1,3 IF (ipol == jpol) THEN chi(ipol,jpol) = (epsilon(ipol,jpol)-1.0_DP)*3.0_DP*omega/fpi & /(epsilon(ipol,jpol)+2.0_DP) ELSE chi(ipol,jpol) = epsilon(ipol,jpol)*omega/fpi END IF END DO END DO WRITE(stdout,'(/5x,"Polarizability (a.u.)^3",20x,"Polarizability (A^3)")') WRITE(stdout,'(3f10.2,5x,3f14.4)') ( (chi(ipol,jpol), jpol=1,3), & (chi(ipol,jpol)*bohr_radius_angs**3, jpol=1,3), ipol=1,3) ENDIF RETURN END SUBROUTINE summarize_epsilon ! !----------------------------------------------------------------------- SUBROUTINE summarize_zeu() !----------------------------------------------------------------------- ! ! write the zue effective charges on output ! USE kinds, ONLY : DP USE ions_base, ONLY : nat, ityp, atm USE io_global, ONLY : stdout USE efield_mod, ONLY : zstareu USE control_ph, ONLY : done_zeu IMPLICIT NONE INTEGER :: jpol, na ! counters ! IF (.NOT. done_zeu) RETURN WRITE( stdout, '(/,10x,"Effective charges (d Force / dE) in cartesian axis",/)') DO na = 1, nat WRITE( stdout, '(10x," atom ",i6, a6)') na, atm(ityp(na)) WRITE( stdout, '(6x,"Ex (",3f15.5," )")') (zstareu (1, jpol, na), & jpol = 1, 3) WRITE( stdout, '(6x,"Ey (",3f15.5," )")') (zstareu (2, jpol, na), & jpol = 1, 3) WRITE( stdout, '(6x,"Ez (",3f15.5," )")') (zstareu (3, jpol, na), & jpol = 1, 3) ENDDO RETURN END SUBROUTINE summarize_zeu !----------------------------------------------------------------------- SUBROUTINE summarize_zue !----------------------------------------------------------------------- ! ! Write the zue effective charges on output ! USE kinds, ONLY : DP USE ions_base, ONLY : nat, atm, ityp USE io_global, ONLY : stdout USE efield_mod, ONLY : zstarue USE control_ph, ONLY : done_zue IMPLICIT NONE INTEGER :: ipol, na ! counter on polarization ! counter on atoms ! IF (.NOT. done_zue) RETURN WRITE( stdout, '(/,10x,"Effective charges (d P / du) in cartesian axis ",/)') ! DO na = 1, nat WRITE( stdout, '(10x," atom ",i6,a6)') na, atm(ityp(na)) WRITE( stdout, '(6x,"Px (",3f15.5," )")') (zstarue (ipol, na, 1), & ipol = 1, 3) WRITE( stdout, '(6x,"Py (",3f15.5," )")') (zstarue (ipol, na, 2), & ipol = 1, 3) WRITE( stdout, '(6x,"Pz (",3f15.5," )")') (zstarue (ipol, na, 3), & ipol = 1, 3) ENDDO ! RETURN END SUBROUTINE summarize_zue ! !----------------------------------------------------------------------- SUBROUTINE summarize_elopt() !----------------------------------------------------------------------- ! ! write the electro-optic tensor on output ! USE io_global, ONLY : stdout USE ramanm, ONLY : eloptns, done_elop IMPLICIT NONE INTEGER :: ipa, ipb, ipc IF (.NOT. done_elop) RETURN WRITE(stdout, '(/,10x,'' Electro-optic tensor is defined as '')' ) WRITE(stdout, '(10x ,'' the derivative of the dielectric tensor '')' ) WRITE(stdout, '(10x ,'' with respect to one electric field '')' ) WRITE(stdout, '(10x ,'' units are Rydberg a.u. '',/)' ) WRITE(stdout, '(10x ,'' to obtain the static chi^2 multiply by 1/2 '',/)' ) WRITE(stdout, '(10x ,'' to convert to pm/Volt multiply per 2.7502 '',/)' ) WRITE(stdout, '(/,10x,''Electro-optic tensor in cartesian axis: '',/)' ) DO ipc = 1, 3 DO ipb = 1, 3 WRITE(stdout,'(10x,''('',3f18.9,'' )'')') & (eloptns (ipa, ipb, ipc), ipa = 1, 3) ENDDO WRITE(6,'(10x)') ENDDO RETURN END SUBROUTINE summarize_elopt PHonon/PH/localdos.f900000644000700200004540000004206112053145632013711 0ustar marsamoscm! ! Copyright (C) 2001-2007 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine localdos (ldos, ldoss, dos_ef) !----------------------------------------------------------------------- ! ! This routine compute the local and total density of state at Ef ! ! Note: this routine use psic as auxiliary variable. it should alread ! be defined ! ! NB: this routine works only with gamma ! ! USE kinds, only : DP USE cell_base, ONLY : omega USE ions_base, ONLY : nat, ityp, ntyp => nsp USE ener, ONLY : ef USE fft_base, ONLY: dffts, dfftp USE fft_interfaces, ONLY: invfft USE gvecs, ONLY : doublegrid, nls USE klist, ONLY : xk, wk, degauss, ngauss USE lsda_mod, ONLY : nspin, lsda, current_spin, isk USE noncollin_module, ONLY : noncolin, npol, nspin_mag USE wvfct, ONLY : nbnd, npw, npwx, igk, et USE becmod, ONLY: calbec, bec_type, allocate_bec_type, deallocate_bec_type USE wavefunctions_module, ONLY: evc, psic, psic_nc USE uspp, ONLY: okvan, nkb, vkb USE uspp_param, ONLY: upf, nh, nhm USE io_files, ONLY: iunigk USE qpoint, ONLY : nksq USE control_ph, ONLY : nbnd_occ USE units_ph, ONLY : iuwfc, lrwfc USE mp_global, ONLY : inter_pool_comm USE mp, ONLY : mp_sum implicit none complex(DP) :: ldos (dfftp%nnr, nspin_mag), ldoss (dffts%nnr, nspin_mag) ! output: the local density of states at Ef ! output: the local density of states at Ef without augmentation real(DP) :: dos_ef ! output: the density of states at Ef ! ! local variables for Ultrasoft PP's ! integer :: ikb, jkb, ijkb0, ih, jh, na, ijh, nt ! counters real(DP), allocatable :: becsum1 (:,:,:) complex(DP), allocatable :: becsum1_nc(:,:,:,:) TYPE(bec_type) :: becp ! ! local variables ! real(DP) :: weight, w1, wdelta ! weights real(DP), external :: w0gauss ! integer :: ik, is, ig, ibnd, j, is1, is2 ! counters integer :: ios ! status flag for i/o ! ! initialize ldos and dos_ef ! call start_clock ('localdos') allocate (becsum1( (nhm * (nhm + 1)) / 2, nat, nspin_mag)) IF (noncolin) THEN allocate (becsum1_nc( (nhm * (nhm + 1)) / 2, nat, npol, npol)) becsum1_nc=(0.d0,0.d0) ENDIF CALL allocate_bec_type(nkb, nbnd, becp) becsum1 (:,:,:) = 0.d0 ldos (:,:) = (0d0, 0.0d0) ldoss(:,:) = (0d0, 0.0d0) dos_ef = 0.d0 ! ! loop over kpoints ! if (nksq > 1) rewind (unit = iunigk) do ik = 1, nksq if (lsda) current_spin = isk (ik) if (nksq > 1) then read (iunigk, err = 100, iostat = ios) npw, igk 100 call errore ('solve_linter', 'reading igk', abs (ios) ) endif weight = wk (ik) ! ! unperturbed wfs in reciprocal space read from unit iuwfc ! if (nksq > 1) call davcio (evc, lrwfc, iuwfc, ik, - 1) call init_us_2 (npw, igk, xk (1, ik), vkb) ! call calbec ( npw, vkb, evc, becp) do ibnd = 1, nbnd_occ (ik) wdelta = w0gauss ( (ef-et(ibnd,ik)) / degauss, ngauss) / degauss w1 = weight * wdelta / omega ! ! unperturbed wf from reciprocal to real space ! IF (noncolin) THEN psic_nc = (0.d0, 0.d0) do ig = 1, npw psic_nc (nls (igk (ig)), 1 ) = evc (ig, ibnd) psic_nc (nls (igk (ig)), 2 ) = evc (ig+npwx, ibnd) enddo CALL invfft ('Smooth', psic_nc(:,1), dffts) CALL invfft ('Smooth', psic_nc(:,2), dffts) do j = 1, dffts%nnr ldoss (j, 1) = ldoss (j, 1) + & w1 * ( DBLE(psic_nc(j,1))**2+AIMAG(psic_nc(j,1))**2 + & DBLE(psic_nc(j,2))**2+AIMAG(psic_nc(j,2))**2) enddo IF (nspin_mag==4) THEN DO j = 1, dffts%nnr ! ldoss(j,2) = ldoss(j,2) + w1*2.0_DP* & (DBLE(psic_nc(j,1))* DBLE(psic_nc(j,2)) + & AIMAG(psic_nc(j,1))*AIMAG(psic_nc(j,2))) ldoss(j,3) = ldoss(j,3) + w1*2.0_DP* & (DBLE(psic_nc(j,1))*AIMAG(psic_nc(j,2)) - & DBLE(psic_nc(j,2))*AIMAG(psic_nc(j,1))) ldoss(j,4) = ldoss(j,4) + w1* & (DBLE(psic_nc(j,1))**2+AIMAG(psic_nc(j,1))**2 & -DBLE(psic_nc(j,2))**2-AIMAG(psic_nc(j,2))**2) ! END DO END IF ELSE psic (:) = (0.d0, 0.d0) do ig = 1, npw psic (nls (igk (ig) ) ) = evc (ig, ibnd) enddo CALL invfft ('Smooth', psic, dffts) do j = 1, dffts%nnr ldoss (j, current_spin) = ldoss (j, current_spin) + & w1 * ( DBLE ( psic (j) ) **2 + AIMAG (psic (j) ) **2) enddo END IF ! ! If we have a US pseudopotential we compute here the becsum term ! w1 = weight * wdelta ijkb0 = 0 do nt = 1, ntyp if (upf(nt)%tvanp ) then do na = 1, nat if (ityp (na) == nt) then ijh = 1 do ih = 1, nh (nt) ikb = ijkb0 + ih IF (noncolin) THEN DO is1=1,npol DO is2=1,npol becsum1_nc (ijh, na, is1, is2) = & becsum1_nc (ijh, na, is1, is2) + w1 * & (CONJG(becp%nc(ikb,is1,ibnd))* & becp%nc(ikb,is2,ibnd)) END DO END DO ELSE becsum1 (ijh, na, current_spin) = & becsum1 (ijh, na, current_spin) + w1 * & DBLE (CONJG(becp%k(ikb,ibnd))*becp%k(ikb,ibnd) ) ENDIF ijh = ijh + 1 do jh = ih + 1, nh (nt) jkb = ijkb0 + jh IF (noncolin) THEN DO is1=1,npol DO is2=1,npol becsum1_nc(ijh,na,is1,is2) = & becsum1_nc(ijh,na,is1,is2) + w1* & (CONJG(becp%nc(ikb,is1,ibnd))* & becp%nc(jkb,is2,ibnd) ) END DO END DO ELSE becsum1 (ijh, na, current_spin) = & becsum1 (ijh, na, current_spin) + w1 * 2.d0 * & DBLE(CONJG(becp%k(ikb,ibnd))*becp%k(jkb,ibnd) ) END IF ijh = ijh + 1 enddo enddo ijkb0 = ijkb0 + nh (nt) endif enddo else do na = 1, nat if (ityp (na) == nt) ijkb0 = ijkb0 + nh (nt) enddo endif enddo dos_ef = dos_ef + weight * wdelta enddo enddo if (doublegrid) then do is = 1, nspin_mag call cinterpolate (ldos (1, is), ldoss (1, is), 1) enddo else ldos (:,:) = ldoss (:,:) endif IF (noncolin.and.okvan) THEN DO nt = 1, ntyp IF ( upf(nt)%tvanp ) THEN DO na = 1, nat IF (ityp(na)==nt) THEN IF (upf(nt)%has_so) THEN CALL transform_becsum_so(becsum1_nc,becsum1,na) ELSE CALL transform_becsum_nc(becsum1_nc,becsum1,na) END IF END IF END DO END IF END DO END IF call addusldos (ldos, becsum1) #ifdef __MPI ! ! Collects partial sums on k-points from all pools ! call mp_sum ( ldoss, inter_pool_comm ) call mp_sum ( ldos, inter_pool_comm ) call mp_sum ( dos_ef, inter_pool_comm ) #endif !check ! check =0.d0 ! do is=1,nspin_mag ! call fwfft('Dense',ldos(:,is),dfftp) ! check = check + omega* DBLE(ldos(nl(1),is)) ! call invfft('Dense',ldos(:,is),dfftp) ! end do ! WRITE( stdout,*) ' check ', check, dos_ef !check ! deallocate(becsum1) IF (noncolin) deallocate(becsum1_nc) call deallocate_bec_type(becp) call stop_clock ('localdos') return end subroutine localdos !----------------------------------------------------------------------- subroutine localdos_paw (ldos, ldoss, becsum1, dos_ef) !----------------------------------------------------------------------- ! ! This routine compute the local and total density of state at Ef ! ! Note: this routine use psic as auxiliary variable. it should alread ! be defined ! ! NB: this routine works only with gamma ! ! USE kinds, only : DP USE cell_base, ONLY : omega USE ions_base, ONLY : nat, ityp, ntyp => nsp USE ener, ONLY : ef USE fft_base, ONLY : dffts, dfftp USE fft_interfaces, ONLY: invfft USE gvecs, ONLY : doublegrid, nls USE klist, ONLY : xk, wk, degauss, ngauss USE lsda_mod, ONLY : nspin, lsda, current_spin, isk USE noncollin_module, ONLY : noncolin, npol, nspin_mag USE wvfct, ONLY : nbnd, npw, npwx, igk, et USE becmod, ONLY: calbec, bec_type, allocate_bec_type, deallocate_bec_type USE wavefunctions_module, ONLY: evc, psic, psic_nc USE uspp, ONLY: okvan, nkb, vkb USE uspp_param, ONLY: upf, nh, nhm USE qpoint, ONLY : nksq USE control_ph, ONLY : nbnd_occ USE units_ph, ONLY : iuwfc, lrwfc USE io_files, ONLY: iunigk USE mp_global, ONLY : inter_pool_comm USE mp, ONLY : mp_sum implicit none complex(DP) :: ldos (dfftp%nnr, nspin_mag), ldoss (dffts%nnr, nspin_mag) ! output: the local density of states at Ef ! output: the local density of states at Ef without augmentation REAL(DP) :: becsum1 ((nhm * (nhm + 1))/2, nat, nspin_mag) ! output: the local becsum at ef real(DP) :: dos_ef ! output: the density of states at Ef ! ! local variables for Ultrasoft PP's ! integer :: ikb, jkb, ijkb0, ih, jh, na, ijh, nt ! counters complex(DP), allocatable :: becsum1_nc(:,:,:,:) TYPE(bec_type) :: becp ! ! local variables ! real(DP) :: weight, w1, wdelta ! weights real(DP), external :: w0gauss ! integer :: ik, is, ig, ibnd, j, is1, is2 ! counters integer :: ios ! status flag for i/o ! ! initialize ldos and dos_ef ! call start_clock ('localdos') IF (noncolin) THEN allocate (becsum1_nc( (nhm * (nhm + 1)) / 2, nat, npol, npol)) becsum1_nc=(0.d0,0.d0) ENDIF call allocate_bec_type (nkb, nbnd, becp) becsum1 (:,:,:) = 0.d0 ldos (:,:) = (0d0, 0.0d0) ldoss(:,:) = (0d0, 0.0d0) dos_ef = 0.d0 ! ! loop over kpoints ! if (nksq > 1) rewind (unit = iunigk) do ik = 1, nksq if (lsda) current_spin = isk (ik) if (nksq > 1) then read (iunigk, err = 100, iostat = ios) npw, igk 100 call errore ('solve_linter', 'reading igk', abs (ios) ) endif weight = wk (ik) ! ! unperturbed wfs in reciprocal space read from unit iuwfc ! if (nksq > 1) call davcio (evc, lrwfc, iuwfc, ik, - 1) call init_us_2 (npw, igk, xk (1, ik), vkb) ! call calbec ( npw, vkb, evc, becp) do ibnd = 1, nbnd_occ (ik) wdelta = w0gauss ( (ef-et(ibnd,ik)) / degauss, ngauss) / degauss w1 = weight * wdelta / omega ! ! unperturbed wf from reciprocal to real space ! IF (noncolin) THEN psic_nc = (0.d0, 0.d0) do ig = 1, npw psic_nc (nls (igk (ig)), 1 ) = evc (ig, ibnd) psic_nc (nls (igk (ig)), 2 ) = evc (ig+npwx, ibnd) enddo CALL invfft ('Smooth', psic_nc(:,1), dffts) CALL invfft ('Smooth', psic_nc(:,2), dffts) do j = 1, dffts%nnr ldoss (j, 1) = ldoss (j, 1) + & w1 * ( DBLE(psic_nc(j,1))**2+AIMAG(psic_nc(j,1))**2 + & DBLE(psic_nc(j,2))**2+AIMAG(psic_nc(j,2))**2) enddo IF (nspin_mag==4) THEN DO j = 1, dffts%nnr ! ldoss(j,2) = ldoss(j,2) + w1*2.0_DP* & (DBLE(psic_nc(j,1))* DBLE(psic_nc(j,2)) + & AIMAG(psic_nc(j,1))*AIMAG(psic_nc(j,2))) ldoss(j,3) = ldoss(j,3) + w1*2.0_DP* & (DBLE(psic_nc(j,1))*AIMAG(psic_nc(j,2)) - & DBLE(psic_nc(j,2))*AIMAG(psic_nc(j,1))) ldoss(j,4) = ldoss(j,4) + w1* & (DBLE(psic_nc(j,1))**2+AIMAG(psic_nc(j,1))**2 & -DBLE(psic_nc(j,2))**2-AIMAG(psic_nc(j,2))**2) ! END DO END IF ELSE psic (:) = (0.d0, 0.d0) do ig = 1, npw psic (nls (igk (ig) ) ) = evc (ig, ibnd) enddo CALL invfft ('Smooth', psic, dffts) do j = 1, dffts%nnr ldoss (j, current_spin) = ldoss (j, current_spin) + & w1 * ( DBLE ( psic (j) ) **2 + AIMAG (psic (j) ) **2) enddo END IF ! ! If we have a US pseudopotential we compute here the becsum term ! w1 = weight * wdelta ijkb0 = 0 do nt = 1, ntyp if (upf(nt)%tvanp ) then do na = 1, nat if (ityp (na) == nt) then ijh = 1 do ih = 1, nh (nt) ikb = ijkb0 + ih IF (noncolin) THEN DO is1=1,npol DO is2=1,npol becsum1_nc (ijh, na, is1, is2) = & becsum1_nc (ijh, na, is1, is2) + w1 * & (CONJG(becp%nc(ikb,is1,ibnd))* & becp%nc(ikb,is2,ibnd)) END DO END DO ELSE becsum1 (ijh, na, current_spin) = & becsum1 (ijh, na, current_spin) + w1 * & DBLE (CONJG(becp%k(ikb,ibnd))*becp%k(ikb,ibnd) ) ENDIF ijh = ijh + 1 do jh = ih + 1, nh (nt) jkb = ijkb0 + jh IF (noncolin) THEN DO is1=1,npol DO is2=1,npol becsum1_nc(ijh,na,is1,is2) = & becsum1_nc(ijh,na,is1,is2) + w1* & (CONJG(becp%nc(ikb,is1,ibnd))* & becp%nc(jkb,is2,ibnd) ) END DO END DO ELSE becsum1 (ijh, na, current_spin) = & becsum1 (ijh, na, current_spin) + w1 * 2.d0 * & DBLE(CONJG(becp%k(ikb,ibnd))*becp%k(jkb,ibnd) ) END IF ijh = ijh + 1 enddo enddo ijkb0 = ijkb0 + nh (nt) endif enddo else do na = 1, nat if (ityp (na) == nt) ijkb0 = ijkb0 + nh (nt) enddo endif enddo dos_ef = dos_ef + weight * wdelta enddo enddo if (doublegrid) then do is = 1, nspin_mag call cinterpolate (ldos (1, is), ldoss (1, is), 1) enddo else ldos (:,:) = ldoss (:,:) endif IF (noncolin.and.okvan) THEN DO nt = 1, ntyp IF ( upf(nt)%tvanp ) THEN DO na = 1, nat IF (ityp(na)==nt) THEN IF (upf(nt)%has_so) THEN CALL transform_becsum_so(becsum1_nc,becsum1,na) ELSE CALL transform_becsum_nc(becsum1_nc,becsum1,na) END IF END IF END DO END IF END DO END IF call addusldos (ldos, becsum1) #ifdef __MPI ! ! Collects partial sums on k-points from all pools ! call mp_sum ( ldoss, inter_pool_comm ) call mp_sum ( ldos, inter_pool_comm ) call mp_sum ( dos_ef, inter_pool_comm ) call mp_sum ( becsum1, inter_pool_comm ) #endif !check ! check =0.d0 ! do is=1,nspin_mag ! call fwfft('Dense',ldos(:,is),dfftp) ! check = check + omega* DBLE(ldos(nl(1),is)) ! call invfft('Dense',ldos(:,is),dfftp) ! end do ! WRITE( stdout,*) ' check ', check, dos_ef !check ! IF (noncolin) deallocate(becsum1_nc) call deallocate_bec_type(becp) call stop_clock ('localdos') return end subroutine localdos_paw PHonon/PH/find_equiv_sites.f900000644000700200004540000000241212053145632015445 0ustar marsamoscm! ! Copyright (C) 2003 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! subroutine find_equiv_sites (nat,nax,nsym,irt,has_equivalent, & n_diff_sites,n_equiv_atoms,equiv_atoms) ! implicit none integer :: nat, nax, nsym, na, nb, ns, n_diff_sites, irt(48,nat), & equiv_atoms(nax,nat), n_equiv_atoms(nax), has_equivalent(nax) ! n_diff_sites = 0 do na = 1,nat has_equivalent(na) = 0 end do ! do na = 1,nat if (has_equivalent(na).eq.0) then n_diff_sites = n_diff_sites + 1 n_equiv_atoms (n_diff_sites) = 1 equiv_atoms(n_diff_sites,1) = na ! do nb = na+1,nat do ns = 1, nsym if ( irt(ns,nb) .eq. na) then has_equivalent(nb) = 1 n_equiv_atoms (n_diff_sites) = & n_equiv_atoms (n_diff_sites) + 1 equiv_atoms(n_diff_sites, & n_equiv_atoms(n_diff_sites)) = nb go to 10 end if end do 10 continue end do end if end do ! return end subroutine find_equiv_sites PHonon/PH/openfilq.f900000644000700200004540000002046612053145632013733 0ustar marsamoscm! ! Copyright (C) 2001-2004 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !---------------------------------------------------------------------------- SUBROUTINE openfilq() !---------------------------------------------------------------------------- ! ! ... This subroutine opens all the files necessary for the phononq ! ... calculation. ! USE kinds, ONLY : DP USE control_flags, ONLY : modenum USE units_ph, ONLY : iuwfc, iudwf, iubar, iucom, iudvkb3, & iudrhous, iuebar, iudrho, iudyn, iudvscf, & lrwfc, lrdwf, lrbar, lrcom, lrdvkb3, & lrdrhous, lrebar, lrdrho, lint3paw, iuint3paw USE io_files, ONLY : tmp_dir, diropn, seqopn USE control_ph, ONLY : epsil, zue, ext_recover, trans, lgamma, & tmp_dir_phq, start_irr, last_irr, xmldyn, & all_done USE save_ph, ONLY : tmp_dir_save USE ions_base, ONLY : nat USE cell_base, ONLY : at USE qpoint, ONLY : xq, nksq USE output, ONLY : fildyn, fildvscf USE wvfct, ONLY : nbnd, npwx USE fft_base, ONLY : dfftp, dffts USE lsda_mod, ONLY : nspin USE uspp, ONLY : nkb, okvan USE uspp_param, ONLY : nhm USE io_files, ONLY : prefix, iunigk USE noncollin_module,ONLY : npol, nspin_mag USE paw_variables, ONLY : okpaw USE control_flags, ONLY : twfcollect USE mp_global, ONLY : me_pool USE io_global, ONLY : ionode,stdout USE ramanm, ONLY : lraman, elop, iuchf, iud2w, iuba2, lrchf, lrd2w, lrba2 USE acfdtest, ONLY : acfdt_is_active, acfdt_num_der USE input_parameters,ONLY : nk1, nk2, nk3 USE el_phon, ONLY : elph, elph_mat, iunwfcwann, lrwfcr USE dfile_star, ONLY : dvscf_star USE dfile_autoname, ONLY : dfile_name ! IMPLICIT NONE ! INTEGER :: ios ! integer variable for I/O control CHARACTER (len=256) :: filint, fildvscf_rot ! the name of the file LOGICAL :: exst ! logical variable to check file existe ! REAL(DP) :: edum(1,1), wdum(1,1) INTEGER :: ndr, ierr, iq_dummy INTEGER, EXTERNAL :: find_free_unit ! ! IF (LEN_TRIM(prefix) == 0) CALL errore ('openfilq', 'wrong prefix', 1) ! ! There are six direct access files to be opened in the tmp area ! ! The file with the wavefunctions. In the lgamma case reads those ! written by pw.x. In the other cases those calculated by ph.x ! tmp_dir=tmp_dir_phq !!!!!!!!!!!!!!!!!!!!!!!! ACFDT TEST !!!!!!!!!!!!!!!! IF (acfdt_is_active) THEN ! ACFDT -test always the wfc is read/written from/to file in tmp_dir_phq IF (.not.acfdt_num_der) then IF (lgamma.AND.modenum==0) tmp_dir=tmp_dir_save ENDIF ELSE ! this is the standard treatment IF (lgamma.AND.modenum==0.AND.nk1.eq.0.AND.nk2.eq.0.AND.nk3.eq.0) tmp_dir=tmp_dir_save ENDIF !!!!!!!!!!!!!!!!!!!!!!!! END OF ACFDT TEST !!!!!!!!!!!!!!!! iuwfc = 20 lrwfc = 2 * nbnd * npwx * npol CALL diropn (iuwfc, 'wfc', lrwfc, exst) IF (.NOT.exst.and..not.all_done) THEN CALL errore ('openfilq', 'file '//trim(prefix)//'.wfc not found', 1) END IF IF (elph_mat) then iunwfcwann=733 lrwfcr= 2 * dffts%nr1x*dffts%nr2x*dffts%nr3x *npol if(ionode) then CALL diropn (iunwfcwann, 'wfc_r', lrwfcr, exst, dvscf_star%dir) IF (.NOT.exst) THEN CALL errore ('openfilq', 'file '//trim(prefix)//'.wfc_r not found in Rotated_DVSCF', 1) END IF endif END IF ! ! From now on all files are written with the _ph prefix ! tmp_dir=tmp_dir_phq ! ! The file with deltaV_{bare} * psi ! iubar = 21 lrbar = 2 * nbnd * npwx * npol CALL diropn (iubar, 'bar', lrbar, exst) IF (ext_recover.AND..NOT.exst) & CALL errore ('openfilq','file '//trim(prefix)//'.bar not found', 1) ! ! The file with the solution delta psi ! iudwf = 22 lrdwf = 2 * nbnd * npwx * npol CALL diropn (iudwf, 'dwf', lrdwf, exst) IF (ext_recover.AND..NOT.exst) & CALL errore ('openfilq','file '//trim(prefix)//'.dwf not found', 1) ! ! open a file with the static change of the charge ! IF (okvan) THEN iudrhous = 25 lrdrhous = 2 * dfftp%nnr * nspin_mag CALL diropn (iudrhous, 'prd', lrdrhous, exst) IF (ext_recover.AND..NOT.exst) & CALL errore ('openfilq','file '//trim(prefix)//'.prd not found', 1) ENDIF ! ! Optional file(s) containing Delta\rho (opened and written in solve_e ! and solve_linter). Used for third-order calculations. ! iudrho = 23 lrdrho = 2 * dfftp%nr1x * dfftp%nr2x * dfftp%nr3x * nspin_mag ! ! ! Here the sequential files ! ! The igk at a given k (and k+q if q!=0) ! iunigk = 24 IF (nksq > 1) CALL seqopn (iunigk, 'igk', 'unformatted', exst) ! ! a formatted file which contains the dynamical matrix in cartesian ! coordinates is opened in the current directory ! ... by the first node only, other nodes write on unit 6 (i.e./dev/null ! exception: electron-phonon calculation from saved data ! (iudyn is read, not written, by all nodes) ! IF ( ( .NOT. ionode ) .AND. (.NOT.elph.OR.trans) ) THEN iudyn = 6 GOTO 400 ENDIF IF (((trans.AND.(start_irr/=0.OR.last_irr/=0)).OR.elph).AND..NOT.xmldyn) THEN iudyn = 26 OPEN (unit=iudyn, file=fildyn, status='unknown', err=100, iostat=ios) 100 CALL errore ('openfilq', 'opening file'//fildyn, ABS (ios) ) REWIND (iudyn) ELSE iudyn=0 ENDIF ! ! An optional file for electron-phonon calculations containing deltaVscf ! 400 IF (trim(fildvscf).NE.' ') THEN iudvscf = 27 IF ( me_pool == 0 ) THEN IF(trim(dvscf_star%ext).NE.' ' .and. elph_mat) THEN fildvscf_rot = dfile_name(xq, at, TRIM(dvscf_star%ext), & TRIM(dvscf_star%dir)//prefix, & generate=.false., index_q=iq_dummy, equiv=.false. ) WRITE(stdout,'(5x,5a)') "Opening dvscf file '",TRIM(fildvscf_rot), & "' (for reading) in directory '",trim(dvscf_star%dir),"'" CALL diropn (iudvscf, fildvscf_rot, lrdrho, exst, dvscf_star%dir) ELSE CALL diropn (iudvscf, fildvscf, lrdrho, exst ) ENDIF IF (okpaw) THEN filint=TRIM(fildvscf)//'_paw' lint3paw = 2 * nhm * nhm * 3 * nat * nspin_mag iuint3paw=34 ! IF(dvscf_dir.NE.' ') then ! CALL diropn (iuint3paw, filint, lint3paw, exst, dvscf_dir) ! ELSE CALL diropn (iuint3paw, filint, lint3paw, exst) ! ENDIF ENDIF END IF END IF ! ! In the USPP case we need two files for the Commutator, the first is ! given by filbar and a second which just contains P_c x |psi>, ! which is required for the calculation of the Born effective carges ! IF (okvan .AND. (epsil .OR. zue)) THEN iucom = 28 lrcom = 2 * nbnd * npwx * npol CALL diropn (iucom, 'com', lrcom, exst) IF (ext_recover.AND..NOT.exst) & CALL errore ('openfilq', 'file '//trim(prefix)//'.com not found', 1) ! ! In the USPP case we also need a file in order to store derivatives ! of kb projectors ! iudvkb3 = 29 lrdvkb3 = 2 * npwx * nkb * 3 CALL diropn (iudvkb3, 'dvkb3', lrdvkb3, exst) IF (ext_recover.AND..NOT.exst) & CALL errore ('openfilq', 'file '//trim(prefix)//'.dvkb3 not found', 1) ENDIF IF (epsil .OR. zue) THEN iuebar = 30 lrebar = 2 * nbnd * npwx * npol CALL diropn (iuebar, 'ebar', lrebar, exst) IF (ext_recover.AND..NOT.exst) & CALL errore ('openfilq','file '//trim(prefix)//'.ebar not found', 1) ENDIF ! ! files used by raman calculation ! IF (lraman .OR.elop) THEN iuchf = 31 lrchf = 2 * nbnd * npwx * npol CALL diropn (iuchf, 'cwf', lrchf, exst) iud2w = 32 lrd2w = 2 * nbnd * npwx * npol CALL diropn (iud2w, 'd2w', lrd2w, exst) iuba2 = 33 lrba2 = 2 * nbnd * npwx * npol CALL diropn(iuba2, 'ba2', lrba2, exst) ENDIF RETURN ! END SUBROUTINE openfilq PHonon/PH/el_opt.f900000644000700200004540000001353712053145632013401 0ustar marsamoscm! ! Copyright (C) 2001-2007 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine el_opt !----------------------------------------------------------------------- ! ! Calculates electro-optic tensor ! use kinds, only : DP USE cell_base, ONLY : omega, at, bg USE constants, ONLY : e2, fpi USE klist, ONLY : wk, ngk USE ions_base, ONLY : nat USE fft_base, ONLY : dfftp USE scf, ONLY : rho, rho_core USE symme, ONLY : symmatrix3 USE qpoint, ONLY : nksq USE wvfct, ONLY : nbnd, npw, npwx USE units_ph, ONLY : iudrho, lrdrho, lrdwf, iudwf USE control_ph, ONLY : nbnd_occ USE ramanm, ONLY : eloptns, jab, lrchf, iuchf, done_elop USE io_global, ONLY: ionode_id #ifdef __MPI USE mp, ONLY: mp_bcast, mp_sum USE mp_global, ONLY: my_pool_id, inter_pool_comm, intra_pool_comm, & intra_image_comm #endif implicit none logical wr_all integer :: ik, ir, ipa, ipb, ipc, nrec, ibnd, il, ntm real(DP) :: weight, fac, elop_ (3, 3, 3, 3), ps3 (3, 3, 3) real(DP) :: d2mxc, rhotot ! external function ! total charge on a point real(DP), allocatable :: d2muxc (:) complex(DP) :: ps(3, 6) complex(DP) , allocatable :: chif(:,:,:), depsi (:,:,:), aux3 (:,:) call start_clock('el_opt') elop_(:,:,:,:) = 0.0_dp allocate (depsi(npwx, nbnd, 3) ) allocate (chif (npwx, nbnd, 6) ) do ik = 1, nksq weight = wk(ik) npw = ngk(ik) do ipa = 1, 3 nrec = (ipa - 1) * nksq + ik call davcio (depsi(1,1,ipa), lrdwf, iudwf, nrec, -1) enddo do ipb = 1, 6 nrec = (ipb - 1) * nksq + ik call davcio (chif(1,1,ipb), lrchf, iuchf, nrec, -1) enddo ! ps (ipa,ipb) = \sum_i < depsi_i(ipa) | chif_i(ipb) > ! do ibnd = 1, nbnd_occ (ik) ! ps (ipa, ipb) = ps (ipa, ipb) + & ! zdotc (npw, depsi (1, ibnd, ipa), 1, & ! chif (1, ibnd, ipb), 1 ) ! end do CALL zgemm( 'C', 'N', 3, 6, npwx*nbnd_occ(ik), (1.0_dp,0.0_dp), & depsi, npwx*nbnd, chif, npwx*nbnd, & (0.0_dp,0.0_dp), ps, 3 ) do ipa = 1, 3 do ipb = 1, 3 do ipc = 1, 3 elop_ (ipa, ipb, ipc, 1) = elop_ (ipa, ipb, ipc, 1) + & weight * DBLE( ps(ipa, jab (ipb, ipc)) + & ps(ipb, jab (ipc, ipa)) + & ps(ipc, jab (ipa, ipb)) ) enddo enddo enddo enddo #ifdef __MPI call mp_sum( elop_ , intra_pool_comm) call mp_sum( elop_ , inter_pool_comm) #endif deallocate (chif ) deallocate (depsi ) ! ! Calculates the term depending on the third derivative of the ! Exchange-correlation energy ! allocate (d2muxc (dfftp%nnr)) allocate (aux3 (dfftp%nnr,3)) do ipa = 1, 3 call davcio_drho (aux3 (1, ipa), lrdrho, iudrho, ipa, -1) enddo #ifdef __MPI if (my_pool_id .ne. 0) goto 100 #endif d2muxc (:) = 0.0_dp do ir = 1, dfftp%nnr rhotot = rho%of_r(ir,1) + rho_core(ir) if ( rhotot.gt. 1.d-30 ) d2muxc(ir)= d2mxc( rhotot) if ( rhotot.lt.-1.d-30 ) d2muxc(ir)=-d2mxc(-rhotot) enddo do ipa = 1, 3 do ipb = 1, 3 do ipc = 1, 3 ps3 (ipa, ipb, ipc) = SUM ( DBLE ( d2muxc(:) * & aux3(:,ipa) * & aux3(:,ipb) * & aux3(:,ipc) ) ) * & omega / (dfftp%nr1*dfftp%nr2*dfftp%nr3) enddo enddo enddo #ifdef __MPI call mp_sum ( ps3, intra_pool_comm ) 100 continue call mp_bcast(ps3, ionode_id, intra_image_comm) #endif deallocate (d2muxc ) deallocate (aux3 ) elop_(:,:,:,2) = elop_(:,:,:,1) elop_(:,:,:,3) = ps3(:,:,:) elop_(:,:,:,1) = elop_(:,:,:,2) + elop_(:,:,:,3) ! ! Using fac=e2**1.5, calculates the third derivative of the ! energy with respect to electric fields. ! ! Using fac=e2**1.5*fpi/omega, calculates the derivative ! of the dielectric constants with respect to electric fields. ! NB: The result written in output is in Rydberg units, to convert ! to pico-meters/Volt you have to multiply per 2.7502 ! To obtain the static chi^2 multiply by 1/2 fac = -e2**1.5_dp * fpi / omega elop_(:,:,:,:) = elop_(:,:,:,:) * fac ! ! wr_all =.true. ==> writes separately the two contributions ! wr_all = .true. ntm = 1 if (wr_all ) ntm = 3 do il = 1, ntm ! ! Symmetrizes the Electro-optic tensor ! Note that the output matrix is in cartesians axis ! call symmatrix3 ( elop_(1, 1, 1, il) ) ! if (il.eq.1) then write(6,'(/,10x,'' Electro-optic tensor is defined as '')') write(6,'(10x ,'' the derivative of the dielectric tensor '')') write(6,'(10x ,'' with respect to one electric field '')') write(6,'(10x ,'' units are Rydberg a.u. '',/)') write(6,'(10x ,'' to obtain the static chi^2 multiply by 1/2 '',/)') write(6,'(10x ,'' to convert to pm/Volt multiply per 2.7502 '',/)') write(6,'(/,10x,''Electro-optic tensor in cartesian axis: '',/)') call dcopy (27, elop_, 1, eloptns, 1) else write(6,'(/,10x,''Electro-optic tensor: contribution # '',i3,/)') & il - 1 endif do ipc = 1, 3 do ipb = 1, 3 write(6,'(10x,''('',3f18.9,'' )'')') & (elop_ (ipa, ipb, ipc, il), ipa = 1, 3) enddo write(6,'(10x)') enddo enddo done_elop=.TRUE. call stop_clock('el_opt') return end subroutine el_opt PHonon/PH/psyme.f900000644000700200004540000000275512053145632013254 0ustar marsamoscm! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- SUBROUTINE psyme (dvtosym) !----------------------------------------------------------------------- ! ! ... p-symmetrize the charge density. ! USE kinds, ONLY : DP USE fft_base, ONLY : dfftp USE noncollin_module, ONLY : nspin_mag USE mp_global, ONLY : me_pool USE fft_base, ONLY : dfftp, cgather_sym ! IMPLICIT NONE ! COMPLEX(DP) :: dvtosym (dfftp%nnr, nspin_mag, 3) ! the potential to symmetrize !-local variable ! #if defined (__MPI) ! INTEGER :: i, is, iper, npp0 COMPLEX(DP), ALLOCATABLE :: ddvtosym (:,:,:) ! the potential to symmet ! ! ALLOCATE (ddvtosym ( dfftp%nr1x * dfftp%nr2x * dfftp%nr3x, nspin_mag, 3)) npp0 = 0 DO i = 1, me_pool npp0 = npp0 + dfftp%npp (i) ENDDO npp0 = npp0 * dfftp%nnp+1 DO iper = 1, 3 DO is = 1, nspin_mag CALL cgather_sym (dvtosym (:, is, iper), ddvtosym (:, is, iper) ) ENDDO ENDDO CALL syme (ddvtosym) DO iper = 1, 3 DO is = 1, nspin_mag CALL zcopy (dfftp%npp (me_pool+1) * dfftp%nnp, ddvtosym (npp0, is, iper), & 1, dvtosym (1, is, iper), 1) ENDDO ENDDO DEALLOCATE (ddvtosym) #endif RETURN END SUBROUTINE psyme PHonon/PH/dynmatcc.f900000644000700200004540000000665612053145632013725 0ustar marsamoscm! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !-------------------------------------------------------------------- subroutine dynmatcc !-------------------------------------------------------------------- ! ! diagonal (q-independent) NLCC contribution to the dynamical matrix ! ! USE kinds, ONLY : DP USE constants, ONLY : tpi USE cell_base, ONLY : tpiba2, omega USE ions_base, ONLY : nat, ityp, tau USE fft_base, ONLY : dfftp USE fft_interfaces, ONLY : fwfft USE gvect, ONLY : nl, ngm, g USE lsda_mod, ONLY : nspin use scf, ONLY : rho, rho_core, rhog_core USE modes, ONLY : u USE qpoint, ONLY : xq USE nlcc_ph, ONLY : nlcc_any, drc USE dynmat, ONLY : dyn USE mp_global, ONLY: intra_pool_comm USE mp, ONLY: mp_sum implicit none complex(DP) :: dynwrk (3 * nat, 3 * nat), wrk, exc complex(DP), allocatable :: vxc (:), work(:) ! exchange and correlation potential real(DP), allocatable :: v (:,:) real(DP) :: q0(3), arg, etxcd, vtxcd ! integer :: i, j, ir, is, isup, isdw, ig, na, nta, na_i, na_j, & na_icart, nb_jcart, nu_i, nu_j ! ! return immediately if nlcc is not present ! if (.not.nlcc_any) return call start_clock ('dynmatcc') ! ! allocate workspace ! allocate (vxc( dfftp%nnr)) allocate (v ( dfftp%nnr , nspin)) ! call v_xc (rho, rho_core, rhog_core, etxcd, vtxcd, v) ! if (nspin == 1 .OR. nspin==4) then is=1 do ir = 1, dfftp%nnr vxc(ir) = v(ir,is) end do else isup=1 isdw=2 do ir = 1, dfftp%nnr vxc (ir) = (v(ir,isup) + v(ir,isdw))*0.5d0 end do end if deallocate (v) ! CALL fwfft ('Dense', vxc, dfftp) ! ! vxc is the spin-averaged XC potential (in G-space) ! q0 = 0.d0 call set_drhoc (q0, drc) ! ! set_drhoc produces drc=Drho_core(G)/DG , without struct.fact. ! dynwrk (:,:) = (0.d0, 0.d0) allocate (work (dfftp%nnr)) do na = 1, nat nta = ityp (na) work (:) = (0.d0, 0.d0) do ig = 1, ngm arg = tpi * (g (1, ig) * tau (1, na) + g (2, ig) * tau (2, na) & + g (3, ig) * tau (3, na) ) exc = CMPLX(cos (arg), - sin (arg) ,kind=DP) * tpiba2 work (ig) = drc (ig, nta) * exc * CONJG(vxc (nl (ig) ) ) enddo do i = 1, 3 na_i = 3 * (na - 1) + i do j = 1, 3 na_j = 3 * (na - 1) + j do ig = 1, ngm dynwrk (na_i, na_j) = dynwrk (na_i, na_j) - g(i, ig) * g(j, ig) & * work (ig) enddo enddo enddo enddo #ifdef __MPI call mp_sum (dynwrk,intra_pool_comm) #endif ! dynwrk = dynwrk * omega ! ! calculate drc for later use in calculation of non diagonal term ! call set_drhoc (xq, drc) ! ! rotate in the pattern basis and add to dynmat ! do nu_i = 1, 3 * nat do nu_j = 1, 3 * nat wrk = (0.d0, 0.d0) do nb_jcart = 1, 3 * nat do na_icart = 1, 3 * nat wrk = wrk + CONJG(u (na_icart, nu_i) ) * dynwrk (na_icart, & nb_jcart) * u (nb_jcart, nu_j) enddo enddo dyn (nu_i, nu_j) = dyn (nu_i, nu_j) + wrk enddo enddo ! deallocate (work) deallocate (vxc) call stop_clock ('dynmatcc') return end subroutine dynmatcc PHonon/PH/adddvscf.f900000644000700200004540000000716112053145632013671 0ustar marsamoscm! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !---------------------------------------------------------------------- subroutine adddvscf (ipert, ik) !---------------------------------------------------------------------- ! ! This routine computes the contribution of the selfconsistent ! change of the potential to the known part of the linear ! system and adds it to dvpsi. ! It implements the second term in Eq. B30 of PRB 64, 235118 (2001). ! USE kinds, ONLY : DP USE uspp_param, ONLY : upf, nh USE uspp, ONLY : vkb, okvan ! modules from pwcom USE lsda_mod, ONLY : lsda, current_spin, isk USE ions_base, ONLY : ntyp => nsp, nat, ityp USE wvfct, ONLY : nbnd, npwx USE noncollin_module, ONLY : noncolin, npol ! modules from phcom USE qpoint, ONLY : npwq, ikks USE phus, ONLY : int3, int3_nc, becp1 USE eqv, ONLY : dvpsi implicit none ! ! The dummy variables ! integer :: ik, ipert ! input: the k point ! input: the perturbation ! ! And the local variables ! integer :: na, nt, ibnd, ih, jh, ijkb0, ikk, ikb, jkb, is, js, ijs ! counter on atoms ! counter on atomic types ! counter on bands ! counter on beta functions ! counter on beta functions ! auxiliary variable for indexing ! counter on the k points ! counter on vkb ! counter on vkb complex(DP) :: sum, sum_nc(npol) ! auxiliary variable if (.not.okvan) return call start_clock ('adddvscf') ikk = ikks(ik) if (lsda) current_spin = isk (ikk) ijkb0 = 0 do nt = 1, ntyp if (upf(nt)%tvanp ) then do na = 1, nat if (ityp (na) .eq.nt) then ! ! we multiply the integral for the becp term and the beta_n ! do ibnd = 1, nbnd do ih = 1, nh (nt) ikb = ijkb0 + ih IF (noncolin) THEN sum_nc = (0.d0, 0.d0) ELSE sum = (0.d0, 0.d0) END IF do jh = 1, nh (nt) jkb = ijkb0 + jh IF (noncolin) THEN ijs=0 do is=1,npol do js=1,npol ijs=ijs+1 sum_nc(is)=sum_nc(is)+ & int3_nc(ih,jh,ipert,na,ijs)* & becp1(ik)%nc(jkb, js, ibnd) enddo enddo ELSE sum = sum + int3 (ih, jh, ipert, na, current_spin)*& becp1(ik)%k(jkb, ibnd) END IF enddo IF (noncolin) THEN call zaxpy(npwq,sum_nc(1),vkb(1,ikb),1,dvpsi(1,ibnd),1) call zaxpy(npwq,sum_nc(2),vkb(1,ikb),1, & dvpsi(1+npwx,ibnd),1) ELSE call zaxpy(npwq,sum,vkb(1,ikb),1,dvpsi(1,ibnd),1) END IF enddo enddo ijkb0 = ijkb0 + nh (nt) endif enddo else do na = 1, nat if (ityp (na) .eq.nt) ijkb0 = ijkb0 + nh (nt) enddo endif enddo call stop_clock ('adddvscf') return end subroutine adddvscf PHonon/PH/dynmatrix.f900000644000700200004540000001775612053145632014145 0ustar marsamoscm! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine dynmatrix_new(iq_) !----------------------------------------------------------------------- ! ! This routine is a driver which computes the symmetrized dynamical ! matrix at q (and in the star of q) and diagonalizes it. ! It writes the result on a iudyn file and writes the eigenvalues on ! output. ! ! USE kinds, ONLY : DP USE constants, ONLY : FPI, BOHR_RADIUS_ANGS USE ions_base, ONLY : nat, ntyp => nsp, ityp, tau, atm, amass, zv USE io_global, ONLY : stdout USE control_flags, ONLY : modenum USE cell_base, ONLY : at, bg, celldm, ibrav, omega USE symm_base, ONLY : s, sr, irt, nsym, time_reversal, invs USE run_info, ONLY : title USE dynmat, ONLY : dyn, w2 USE qpoint, ONLY : xq USE noncollin_module, ONLY : nspin_mag USE modes, ONLY : u, nmodes, minus_q, irotmq, nsymq, & rtau, npert, nirr, name_rap_mode, num_rap_mode USE gamma_gamma, ONLY : nasr, asr, equiv_atoms, has_equivalent, & n_diff_sites USE efield_mod, ONLY : epsilon, zstareu, zstarue0, zstarue USE control_ph, ONLY : epsil, zue, lgamma, lgamma_gamma, search_sym, ldisp, & start_irr, last_irr, done_zue, where_rec, & rec_code, ldiag, done_epsil, done_zeu, xmldyn USE ph_restart, ONLY : ph_writefile USE partial, ONLY : all_comp, comp_irr, done_irr, nat_todo_input USE units_ph, ONLY : iudyn USE noncollin_module, ONLY : m_loc, nspin_mag USE output, ONLY : fildyn, fildrho, fildvscf USE io_dyn_mat, ONLY : write_dyn_mat_header USE ramanm, ONLY : lraman, ramtns USE dfile_star, ONLY : write_dfile_star, drho_star, dvscf_star !write_dfile_mq USE units_ph, ONLY : iudrho, iudvscf implicit none INTEGER, INTENT(IN) :: iq_ ! local variables ! integer :: nq, isq (48), imq, na, nt, imode0, jmode0, irr, jrr, & ipert, jpert, mu, nu, i, j, nqq ! nq : degeneracy of the star of q ! isq: index of q in the star of a given sym.op. ! imq: index of -q in the star of q (0 if not present) real(DP) :: sxq (3, 48), work(3) ! list of vectors in the star of q real(DP), allocatable :: zstar(:,:,:) integer :: icart, jcart, ierr logical :: ldiag_loc, opnd ! call start_clock('dynmatrix') ldiag_loc=ldiag.OR.(nat_todo_input > 0).OR.all_comp ! ! set all noncomputed elements to zero ! if (.not.lgamma_gamma) then imode0 = 0 do irr = 1, nirr jmode0 = 0 do jrr = 1, nirr if (done_irr (irr) .eq.0.and.done_irr (jrr) .eq.0) then do ipert = 1, npert (irr) mu = imode0 + ipert do jpert = 1, npert (jrr) nu = jmode0 + jpert dyn (mu, nu) = CMPLX(0.d0, 0.d0,kind=DP) enddo enddo elseif (done_irr (irr) .eq.0.and.done_irr (jrr) .ne.0) then do ipert = 1, npert (irr) mu = imode0 + ipert do jpert = 1, npert (jrr) nu = jmode0 + jpert dyn (mu, nu) = CONJG(dyn (nu, mu) ) enddo enddo endif jmode0 = jmode0 + npert (jrr) enddo imode0 = imode0 + npert (irr) enddo else do irr = 1, nirr if (comp_irr(irr)==0) then do nu=1,3*nat dyn(irr,nu)=(0.d0,0.d0) enddo endif enddo endif ! ! Symmetrizes the dynamical matrix w.r.t. the small group of q ! IF (lgamma_gamma) THEN CALL generate_dynamical_matrix (nat, nsym, s, invs, irt, at, bg, & n_diff_sites, equiv_atoms, has_equivalent, dyn) IF (asr) CALL set_asr_c(nat,nasr,dyn) ELSE CALL symdyn_munu_new (dyn, u, xq, s, invs, rtau, irt, at, bg, & nsymq, nat, irotmq, minus_q) ENDIF ! ! if only one mode is computed write the dynamical matrix and stop ! if (modenum .ne. 0) then WRITE( stdout, '(/,5x,"Dynamical matrix:")') do nu = 1, 3 * nat WRITE( stdout, '(5x,2i5,2f10.6)') modenum, nu, dyn (modenum, nu) enddo call stop_ph (.true.) endif IF ( .NOT. ldiag_loc ) THEN DO irr=0,nirr IF (done_irr(irr)==0) THEN IF (.not.ldisp) THEN WRITE(stdout, '(/,5x,"Stopping because representation", & & i5, " is not done")') irr CALL close_phq(.TRUE.) CALL stop_smoothly_ph(.TRUE.) ELSE WRITE(stdout, '(/5x,"Not diagonalizing because representation", & & i5, " is not done")') irr END IF RETURN ENDIF ENDDO ldiag_loc=.TRUE. ENDIF ! ! Generates the star of q ! call star_q (xq, at, bg, nsym, s, invs, nq, sxq, isq, imq, .TRUE. ) ! ! write on file information on the system ! IF (xmldyn) THEN nqq=nq IF (imq==0) nqq=2*nq IF (lgamma.AND.done_epsil.AND.done_zeu) THEN CALL write_dyn_mat_header( fildyn, ntyp, nat, ibrav, nspin_mag, & celldm, at, bg, omega, atm, amass, tau, ityp, m_loc, & nqq, epsilon, zstareu, lraman, ramtns) ELSE CALL write_dyn_mat_header( fildyn, ntyp, nat, ibrav, nspin_mag, & celldm, at, bg, omega, atm, amass, tau,ityp,m_loc,nqq) ENDIF ELSE CALL write_old_dyn_mat_head(iudyn) ENDIF ! ! Rotates and writes on iudyn the dynamical matrices of the star of q ! call q2qstar_ph (dyn, at, bg, nat, nsym, s, invs, irt, rtau, & nq, sxq, isq, imq, iudyn) ! ! Writes (if the case) results for quantities involving electric field ! if (epsil) call write_epsilon_and_zeu (zstareu, epsilon, nat, iudyn) IF (zue.AND..NOT.done_zue) THEN done_zue=.TRUE. IF (lgamma_gamma) THEN ALLOCATE(zstar(3,3,nat)) zstar(:,:,:) = 0.d0 DO jcart = 1, 3 DO mu = 1, 3 * nat na = (mu - 1) / 3 + 1 icart = mu - 3 * (na - 1) zstar(jcart, icart, na) = zstarue0 (mu, jcart) ENDDO DO na=1,nat work(:)=0.0_DP DO icart=1,3 work(icart)=zstar(jcart,1,na)*at(1,icart)+ & zstar(jcart,2,na)*at(2,icart)+ & zstar(jcart,3,na)*at(3,icart) ENDDO zstar(jcart,:,na)=work(:) ENDDO ENDDO CALL generate_effective_charges_c ( nat, nsym, s, invs, irt, at, bg, & n_diff_sites, equiv_atoms, has_equivalent, asr, nasr, zv, ityp, & ntyp, atm, zstar ) DO na=1,nat do icart=1,3 zstarue(:,na,icart)=zstar(:,icart,na) ENDDO ENDDO CALL summarize_zue() DEALLOCATE(zstar) ELSE CALL sym_and_write_zue ENDIF ELSEIF (lgamma) THEN IF (done_zue) CALL summarize_zue() ENDIF if (lraman) call write_ramtns (iudyn, ramtns) ! ! Diagonalizes the dynamical matrix at q ! IF (ldiag_loc) THEN call dyndia (xq, nmodes, nat, ntyp, ityp, amass, iudyn, dyn, w2) IF (search_sym) THEN CALL find_mode_sym_new (dyn, w2, tau, nat, nsymq, sr, irt, xq, & rtau, amass, ntyp, ityp, 1, lgamma_gamma, .FALSE., & num_rap_mode, ierr) CALL print_mode_sym(w2, num_rap_mode, lgamma) ENDIF END IF ! ! Here we save the dynamical matrix and the effective charges dP/du on ! the recover file. If a recover file with this very high recover code ! is found only the final result is rewritten on output. ! rec_code=30 where_rec='dynmatrix.' CALL ph_writefile('data',0) call stop_clock('dynmatrix') return end subroutine dynmatrix_new PHonon/PH/ef_shift.f900000644000700200004540000002434412053145632013704 0ustar marsamoscm! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . !----------------------------------------------------------------------- subroutine ef_shift (drhoscf, ldos, ldoss, dos_ef, irr, npe, flag) !----------------------------------------------------------------------- ! This routine takes care of the effects of a shift of Ef, due to the ! perturbation, that can take place in a metal at q=0 ! USE kinds, ONLY : DP USE io_global, ONLY : stdout USE wavefunctions_module, ONLY : evc USE cell_base, ONLY : omega USE fft_base, ONLY : dfftp, dffts USE fft_interfaces, ONLY : fwfft, invfft USE gvect, ONLY : gg, nl USE lsda_mod, ONLY : nspin USE wvfct, ONLY : npw, npwx, et USE klist, ONLY : degauss, ngauss, ngk USE ener, ONLY : ef USE noncollin_module, ONLY : nspin_mag, nspin_lsda ! modules from phcom USE qpoint, ONLY : nksq USE control_ph, ONLY : nbnd_occ, lgamma_gamma USE noncollin_module, ONLY : noncolin, npol USE units_ph, ONLY : lrwfc, iuwfc, lrdwf, iudwf USE eqv, ONLY : dpsi USE modes, ONLY : npert USE mp_global, ONLY : intra_pool_comm USE mp, ONLY : mp_sum implicit none ! ! input/output variables ! integer :: npe ! input: the number of perturbation complex(DP) :: drhoscf(dfftp%nnr,nspin_mag,npe), & ldos(dfftp%nnr,nspin_mag), ldoss(dffts%nnr,nspin_mag) ! inp/out:the change of the charge ! inp: local DOS at Ef ! inp: local DOS at Ef without augme real(DP) :: dos_ef ! inp: density of states at Ef integer :: irr ! inp: index of the current irr. rep. logical :: flag ! inp: if true the eigenfunctions are updated ! ! local variables ! !--> these quantities may be complex since perturbation may be complex(DP) :: delta_n, wfshift, def(3) ! the change in electron number ! the shift coefficient for the wavefunction ! the change of the Fermi energy for each pert. ! NB: def(3) should be def (npertx) but then it cannot be saved ! anyway at Gamma the dimension of irreps never exceeds 3 real(DP), external :: w0gauss ! the smeared delta function integer :: ibnd, ik, is, ipert, nrec, ikrec ! counter on occupied bands ! counter on k-point ! counter on spin polarizations ! counter on perturbations ! record number ! record position of wfc at k ! auxiliary for spin save def ! ! determines Fermi energy shift (such that each pertubation is neutral) ! call start_clock ('ef_shift') if (.not.flag) then WRITE( stdout, * ) do ipert = 1, npert (irr) delta_n = (0.d0, 0.d0) do is = 1, nspin_lsda CALL fwfft ('Dense', drhoscf(:,is,ipert), dfftp) if (gg(1).lt.1.0d-8) delta_n = delta_n + omega*drhoscf(nl(1),is,ipert) CALL invfft ('Dense', drhoscf(:,is,ipert), dfftp) enddo call mp_sum ( delta_n, intra_pool_comm ) def (ipert) = - delta_n / dos_ef enddo ! ! symmetrizes the Fermi energy shift ! if (.not.lgamma_gamma) call sym_def (def, irr) WRITE( stdout, '(5x,"Pert. #",i3,": Fermi energy shift (Ry) =", 2e15.4)') & (ipert, def (ipert) , ipert = 1, npert (irr) ) ! ! corrects the density response accordingly... ! do ipert = 1, npert (irr) call zaxpy (dfftp%nnr*nspin_mag, def(ipert), ldos, 1, drhoscf(1,1,ipert), 1) enddo else ! ! does the same for perturbed wfc ! do ik = 1, nksq npw = ngk (ik) ! ! reads unperturbed wavefuctions psi_k in G_space, for all bands ! ikrec = ik if (nksq.gt.1) call davcio (evc, lrwfc, iuwfc, ikrec, - 1) ! ! reads delta_psi from iunit iudwf, k=kpoint ! do ipert = 1, npert (irr) nrec = (ipert - 1) * nksq + ik if (nksq.gt.1.or.npert(irr).gt.1) & call davcio (dpsi, lrdwf, iudwf, nrec, -1) do ibnd = 1, nbnd_occ (ik) wfshift = 0.5d0 * def(ipert) * & w0gauss( (ef-et(ibnd,ik))/degauss, ngauss) / degauss IF (noncolin) THEN call zaxpy (npwx*npol,wfshift,evc(1,ibnd),1,dpsi(1,ibnd),1) ELSE call zaxpy (npw, wfshift, evc(1,ibnd), 1, dpsi(1,ibnd), 1) ENDIF enddo ! ! writes corrected delta_psi to iunit iudwf, k=kpoint, ! if (nksq.gt.1.or.npert(irr).gt.1) & call davcio (dpsi, lrdwf, iudwf, nrec, +1) enddo enddo do ipert = 1, npert (irr) do is = 1, nspin_mag call zaxpy (dffts%nnr, def(ipert), ldoss(1,is), 1, drhoscf(1,is,ipert), 1) enddo enddo endif call stop_clock ('ef_shift') return end subroutine ef_shift !----------------------------------------------------------------------- subroutine ef_shift_paw (drhoscf, dbecsum, ldos, ldoss, becsum1, & dos_ef, irr, npe, flag) !----------------------------------------------------------------------- ! This routine takes care of the effects of a shift of Ef, due to the ! perturbation, that can take place in a metal at q=0 ! This routine updates also dbecsum ! USE kinds, ONLY : DP USE io_global, ONLY : stdout USE ions_base, ONLY : nat USE wavefunctions_module, ONLY : evc USE cell_base, ONLY : omega USE fft_base, ONLY : dfftp, dffts USE fft_interfaces, ONLY : fwfft, invfft USE gvect, ONLY : gg, nl USE lsda_mod, ONLY : nspin USE uspp_param, ONLY : nhm USE wvfct, ONLY : npw, npwx, et USE klist, ONLY : degauss, ngauss, ngk USE ener, ONLY : ef ! modules from phcom USE qpoint, ONLY : nksq USE control_ph, ONLY : nbnd_occ, lgamma_gamma USE noncollin_module, ONLY : noncolin, npol, nspin_lsda, nspin_mag USE units_ph, ONLY : lrwfc, iuwfc, lrdwf, iudwf USE eqv, ONLY : dpsi USE modes, ONLY : npert USE mp_global, ONLY : intra_pool_comm USE mp, ONLY : mp_sum implicit none ! ! input/output variables ! integer :: npe ! input: the number of perturbation complex(DP) :: drhoscf(dfftp%nnr,nspin_mag,npe), & ldos(dfftp%nnr,nspin_mag), ldoss(dffts%nnr,nspin_mag), & dbecsum ( (nhm * (nhm + 1))/2 , nat , nspin_mag, npe) ! inp/out:the change of the charge ! inp: local DOS at Ef ! inp: local DOS at Ef without augme real(DP) :: becsum1 ( (nhm * (nhm + 1))/2 , nat , nspin_mag) ! real(DP) :: dos_ef ! inp: density of states at Ef integer :: irr ! inp: index of the current irr. rep. logical :: flag ! inp: if true the eigenfunctions are updated ! ! local variables ! !--> these quantities may be complex since perturbation may be complex(DP) :: delta_n, wfshift, def(3) ! the change in electron number ! the shift coefficient for the wavefunction ! the change of the Fermi energy for each pert. ! NB: def(3) should be def (npertx) but then it cannot be saved ! anyway at Gamma the dimension of irreps never exceeds 3 real(DP), external :: w0gauss ! the smeared delta function integer :: ibnd, ik, is, ipert, nrec, ikrec ! counter on occupied bands ! counter on k-point ! counter on spin polarizations ! counter on perturbations ! record number ! record position of wfc at k save def ! ! determines Fermi energy shift (such that each pertubation is neutral) ! call start_clock ('ef_shift') if (.not.flag) then WRITE( stdout, * ) do ipert = 1, npert (irr) delta_n = (0.d0, 0.d0) do is = 1, nspin_lsda CALL fwfft ('Dense', drhoscf(:,is,ipert), dfftp) if (gg(1).lt.1.0d-8) delta_n = delta_n + omega*drhoscf(nl(1),is,ipert) CALL invfft ('Dense', drhoscf(:,is,ipert), dfftp) enddo call mp_sum ( delta_n, intra_pool_comm ) def (ipert) = - delta_n / dos_ef enddo ! ! symmetrizes the Fermi energy shift ! if (.not.lgamma_gamma) call sym_def (def, irr) WRITE( stdout, '(5x,"Pert. #",i3,": Fermi energy shift (Ry) =", 2e15.4)') & (ipert, def (ipert) , ipert = 1, npert (irr) ) ! ! corrects the density response accordingly... ! do ipert = 1, npert (irr) drhoscf(:,:,ipert)=drhoscf(:,:,ipert)+def(ipert)*ldos(:,:) dbecsum(:,:,:,ipert)=dbecsum(:,:,:,ipert)+def(ipert)*& CMPLX(becsum1(:,:,:)*0.5_DP,0.0_DP,kind=DP) enddo else ! ! does the same for perturbed wfc ! do ik = 1, nksq npw = ngk (ik) ! ! reads unperturbed wavefuctions psi_k in G_space, for all bands ! ikrec = ik if (nksq.gt.1) call davcio (evc, lrwfc, iuwfc, ikrec, - 1) ! ! reads delta_psi from iunit iudwf, k=kpoint ! do ipert = 1, npert (irr) nrec = (ipert - 1) * nksq + ik if (nksq.gt.1.or.npert(irr).gt.1) & call davcio (dpsi, lrdwf, iudwf, nrec, -1) do ibnd = 1, nbnd_occ (ik) wfshift = 0.5d0 * def(ipert) * & w0gauss( (ef-et(ibnd,ik))/degauss, ngauss) / degauss IF (noncolin) THEN call zaxpy (npwx*npol,wfshift,evc(1,ibnd),1,dpsi(1,ibnd),1) ELSE call zaxpy (npw, wfshift, evc(1,ibnd), 1, dpsi(1,ibnd), 1) ENDIF enddo ! ! writes corrected delta_psi to iunit iudwf, k=kpoint, ! if (nksq.gt.1.or.npert(irr).gt.1) & call davcio (dpsi, lrdwf, iudwf, nrec, +1) enddo enddo do ipert = 1, npert (irr) do is = 1, nspin_mag call zaxpy (dffts%nnr, def(ipert), ldoss(1,is), 1, drhoscf(1,is,ipert), 1) enddo enddo endif call stop_clock ('ef_shift') return end subroutine ef_shift_paw PHonon/PH/sym_and_write_zue.f900000644000700200004540000000521012053145632015633 0ustar marsamoscm! ! Copyright (C) 2001-2010 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine sym_and_write_zue !----------------------------------------------------------------------- ! ! symmetrize the effective charges in the U-E case (Us=scf,E=bare) ! and write them on iudyn and standard output ! ! USE kinds, ONLY : DP USE ions_base, ONLY : nat, zv, atm, ityp USE io_global, ONLY : stdout USE cell_base, ONLY : at, bg USE symme, ONLY : symtensor USE efield_mod, ONLY : zstarue, zstarue0 USE modes, ONLY : u USE control_ph, ONLY : xmldyn USE units_ph, ONLY : iudyn implicit none integer :: ipol, jpol, icart, jcart, na, nu, mu ! counter on polarization ! counter on cartesian coordinates ! counter on atoms and modes ! counter on modes real(DP) :: work (3, 3, nat) ! auxiliary space (note the order of indices) ! zstarue(:,:,:) = 0.d0 do jcart = 1, 3 do mu = 1, 3 * nat na = (mu - 1) / 3 + 1 icart = mu - 3 * (na - 1) do nu = 1, 3 * nat zstarue (icart, na, jcart) = zstarue (icart, na, jcart) + & u (mu, nu) * zstarue0 (nu, jcart) enddo enddo enddo ! ! copy to work (a vector with E-U index order) and transform to ! cartesian axis (NOTA BENE: the E index is in crystal axis) ! work(:,:,:) = 0.d0 do jcart = 1, 3 do icart = 1, 3 work (jcart,icart,:) = zstarue(icart,:,1) * bg(jcart,1) + & zstarue(icart,:,2) * bg(jcart,2) + & zstarue(icart,:,3) * bg(jcart,3) enddo enddo ! ! symmetrize ! call symtensor (nat, work) ! ! back to U-E ordering ! do icart = 1, 3 do jcart = 1, 3 zstarue (icart, :, jcart) = work (jcart, icart, :) enddo enddo ! ! add the diagonal part ! do ipol = 1, 3 do na = 1, nat zstarue (ipol, na, ipol) = zstarue (ipol, na, ipol) + zv (ityp (na) ) enddo enddo ! ! write Z_{s,alpha}{beta} on iudyn ! IF (.NOT. xmldyn) THEN write (iudyn, '(/5x, & & "Effective Charges U-E: Z_{s,alpha}{beta}",/)') do na = 1, nat write (iudyn, '(5x,"atom # ",i4)') na write (iudyn, '(3e24.12)') ( (zstarue (ipol, na, jpol) , jpol = 1, & 3) , ipol = 1, 3) enddo ENDIF ! ! write Z_{s,alpha}{beta} on standard output ! CALL summarize_zue() return end subroutine sym_and_write_zue PHonon/PH/cch_psi_all.f900000644000700200004540000000702212053145632014347 0ustar marsamoscm! ! Copyright (C) 2001-2007 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine cch_psi_all (n, h, ah, e, ik, m) !----------------------------------------------------------------------- ! ! This routine applies the operator ( H - \epsilon S + alpha_pv P_v) ! to a vector h. The result is given in Ah. ! USE kinds, only : DP USE becmod, ONLY : becp, calbec USE uspp, ONLY: nkb, vkb USE wvfct, ONLY : npwx, nbnd USE noncollin_module, ONLY : noncolin, npol USE control_ph, ONLY : alpha_pv, nbnd_occ USE eqv, ONLY : evq USE qpoint, ONLY : ikqs USE mp_global, ONLY: intra_pool_comm USE mp, ONLY: mp_sum implicit none integer :: n, m, ik ! input: the dimension of h ! input: the number of bands ! input: the k point complex(kind=DP) :: e (m) ! input: the eigenvalue + iu complex(kind=DP) :: h (npwx*npol, m), ah (npwx*npol, m) ! input: the vector ! output: the operator applied to the vector ! ! local variables ! integer :: ibnd, ikq, ig ! counter on bands ! the point k+q ! counter on G vetors complex(kind=DP), allocatable :: ps (:,:), hpsi (:,:), spsi (:,:) ! scalar products ! the product of the Hamiltonian and h ! the product of the S matrix and h call start_clock ('ch_psi') allocate (ps ( nbnd , m)) allocate (hpsi( npwx * npol, m)) allocate (spsi( npwx * npol, m)) hpsi (:,:) = (0.d0, 0.d0) spsi (:,:) = (0.d0, 0.d0) ! ! compute the product of the hamiltonian with the h vector ! call h_psiq (npwx, n, m, h, hpsi, spsi) call start_clock ('last') ! ! then we compute the operator H-epsilon S ! ah=(0.0_DP, 0.0_DP) do ibnd = 1, m do ig = 1, n ah (ig, ibnd) = hpsi (ig, ibnd) - e (ibnd) * spsi (ig, ibnd) enddo IF (noncolin) THEN do ig = 1, n ah (ig+npwx, ibnd) = hpsi (ig+npwx, ibnd) - e (ibnd) * & spsi (ig+npwx, ibnd) enddo END IF enddo ! ! Here we compute the projector in the valence band ! ikq = ikqs(ik) ps (:,:) = (0.d0, 0.d0) IF (noncolin) THEN call zgemm ('C', 'N', nbnd_occ (ikq) , m, npwx*npol, (1.d0, 0.d0) , evq, & npwx*npol, spsi, npwx*npol, (0.d0, 0.d0) , ps, nbnd) ELSE call zgemm ('C', 'N', nbnd_occ (ikq) , m, n, (1.d0, 0.d0) , evq, & npwx, spsi, npwx, (0.d0, 0.d0) , ps, nbnd) ENDIF ps (:,:) = ps(:,:) * alpha_pv #ifdef __MPI call mp_sum (ps, intra_pool_comm) #endif hpsi (:,:) = (0.d0, 0.d0) IF (noncolin) THEN call zgemm ('N', 'N', npwx*npol, m, nbnd_occ (ikq) , (1.d0, 0.d0) , evq, & npwx*npol, ps, nbnd, (1.d0, 0.d0) , hpsi, npwx*npol) ELSE call zgemm ('N', 'N', n, m, nbnd_occ (ikq) , (1.d0, 0.d0) , evq, & npwx, ps, nbnd, (1.d0, 0.d0) , hpsi, npwx) END IF spsi(:,:) = hpsi(:,:) ! ! And apply S again ! call calbec (n, vkb, hpsi, becp, m) call s_psi (npwx, n, m, hpsi, spsi) do ibnd = 1, m do ig = 1, n ah (ig, ibnd) = ah (ig, ibnd) + spsi (ig, ibnd) enddo IF (noncolin) THEN do ig = 1, n ah (ig+npwx, ibnd) = ah (ig+npwx, ibnd) + spsi (ig+npwx, ibnd) enddo END IF enddo deallocate (spsi) deallocate (hpsi) deallocate (ps) call stop_clock ('last') call stop_clock ('ch_psi') return end subroutine cch_psi_all PHonon/PH/read_wfc_rspace_and_fwfft.f900000644000700200004540000000474212053145632017242 0ustar marsamoscm! ! This routine reads a wavefunction in real space and transform it in Fourier space ! ! Not tested for the non-collinear case. ! ! Matteo Calandra ! subroutine read_wfc_rspace_and_fwfft( evc , ik , lrec , iunit , n_plane_waves , igmap ) use kinds, ONLY : DP use wvfct, ONLY : npwx, nbnd USE noncollin_module, ONLY : noncolin, npol, nspin_mag USE fft_base, ONLY : dffts, cscatter_smooth USE fft_interfaces, ONLY : fwfft USE gvecs, ONLY : nls USE io_global, ONLY : ionode_id, ionode USE mp_global, ONLY : inter_pool_comm, mpime USE mp, ONLY : mp_bcast ! INTEGER, INTENT (IN) :: ik ! k-point to read INTEGER, INTENT (IN) :: lrec ! length of the record INTEGER, INTENT (IN) :: n_plane_waves ! number of plane waves INTEGER, INTENT (IN) :: iunit ! input iunit from where to read INTEGER, INTENT (IN) :: igmap(npwx) ! index for the mapping of the g COMPLEX(DP), INTENT (OUT) :: evc(npol*npwx,nbnd) ! wavefunction in g space ! internal INTEGER :: ibnd, ig COMPLEX(DP), ALLOCATABLE :: evc_r(:,:), dist_evc_r(:,:) allocate( evc_r( dffts%nnr, npol ) ) allocate( dist_evc_r( dffts%nr1x*dffts%nr2x*dffts%nr3x , nspin_mag) ) ! ! Fourier transform it in reciprocal space ! do ibnd=1,nbnd ! ! read wfc in real space ! #ifdef __MPI ! ! ... First task reads and broadcasts ddrho to all pools ! IF ( ionode ) & CALL davcio (dist_evc_r, lrec, iunit, (ik-1)*nbnd+ibnd, - 1) CALL mp_bcast( dist_evc_r, ionode_id, inter_pool_comm ) ! ! ... distributes ddrho between between the tasks of the pool ! DO is = 1, nspin_mag ! CALL cscatter_smooth ( dist_evc_r(:,is), evc_r(:,is) ) ! END DO ! ! call mp_bcast( evc_r, ionode_id, inter_pool_comm ) #else CALL davcio (evc_r, lrec, iunit, (ik-1)*nbnd+ibnd, - 1) #endif call fwfft('Wave',evc_r(:,1),dffts) do ig = 1, n_plane_waves evc (ig,ibnd) = evc_r (nls (igmap (ig) ), 1 ) enddo IF (noncolin) THEN CALL fwfft ('Wave', evc_r(:,2), dffts) DO ig = 1, n_plane_waves evc (ig+npwx,ibnd) = evc_r (nls(igmap(ig)),2) ENDDO ENDIF enddo deallocate( evc_r ) deallocate( dist_evc_r ) end subroutine read_wfc_rspace_and_fwfft PHonon/PH/drhodv.f900000644000700200004540000001217512053145632013402 0ustar marsamoscm! ! Copyright (C) 2001-2007 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine drhodv (nu_i0, nper, drhoscf) !----------------------------------------------------------------------- ! ! This subroutine computes the electronic term ! of the dynamical matrix. ! Eq. B35 of PRB 64, 235118 (2001). The contribution of ! the nonlocal potential is calculated in rhodvnl, the ! contribution of the local potential in drhodvloc. ! Note that drhoscf contain only the smooth part of the ! induced charge density, calculated in solve linter. ! ! USE kinds, ONLY : DP USE ions_base, ONLY : nat USE klist, ONLY : xk USE gvect, ONLY : g USE cell_base, ONLY : tpiba USE lsda_mod, ONLY : current_spin, lsda, isk, nspin USE wvfct, ONLY : npw, npwx, nbnd, igk USE uspp, ONLY : nkb, vkb USE becmod, ONLY : calbec, bec_type, becscal, allocate_bec_type, & deallocate_bec_type USE fft_base, ONLY : dfftp USE io_global, ONLY : stdout USE noncollin_module, ONLY : noncolin, npol, nspin_mag USE io_files, ONLY: iunigk USE dynmat, ONLY : dyn, dyn_rec USE modes, ONLY : u USE qpoint, ONLY : nksq, npwq, igkq, ikks, ikqs USE eqv, ONLY : dpsi USE units_ph, ONLY : lrdwf, iuwfc, iudwf USE control_ph, ONLY : lgamma USE mp_global, ONLY : inter_pool_comm, intra_pool_comm USE mp, ONLY : mp_sum implicit none integer :: nper, nu_i0 ! input: number of perturbations of this represent ! input: the initial position of the mode complex(DP) :: drhoscf (dfftp%nnr, nspin_mag, nper) ! the change of density due to perturbations integer :: mu, ik, ikq, ig, nu_i, nu_j, na_jcart, ibnd, nrec, & ipol, ikk, ipert ! counters ! ikk: record position for wfc at k complex(DP) :: fact, ps, dynwrk (3 * nat, 3 * nat), & wdyn (3 * nat, 3 * nat), zdotc complex(DP), allocatable :: aux (:,:) ! work space TYPE (bec_type), POINTER :: dbecq(:), dalpq(:,:) ! ! Initialize the auxiliary matrix wdyn ! call start_clock ('drhodv') ALLOCATE (dbecq(nper)) ALLOCATE (dalpq(3,nper)) DO ipert=1,nper call allocate_bec_type ( nkb, nbnd, dbecq(ipert) ) DO ipol=1,3 call allocate_bec_type ( nkb, nbnd, dalpq(ipol,ipert) ) ENDDO END DO allocate (aux ( npwx*npol , nbnd)) dynwrk(:,:) = (0.d0, 0.d0) wdyn (:,:) = (0.d0, 0.d0) ! ! We need a sum over all k points ... ! if (nksq > 1) rewind (unit = iunigk) do ik = 1, nksq if (nksq > 1) read (iunigk) npw, igk ikk = ikks(ik) ikq = ikqs(ik) if (lgamma) then npwq = npw else if (nksq > 1) read (iunigk) npwq, igkq endif if (lsda) current_spin = isk (ikk) call init_us_2 (npwq, igkq, xk (1, ikq), vkb) do mu = 1, nper nrec = (mu - 1) * nksq + ik if (nksq > 1 .or. nper > 1) call davcio(dpsi, lrdwf, iudwf, nrec,-1) call calbec (npwq, vkb, dpsi, dbecq(mu) ) do ipol = 1, 3 aux=(0.d0,0.d0) do ibnd = 1, nbnd do ig = 1, npwq aux (ig, ibnd) = dpsi (ig, ibnd) * & (xk (ipol, ikq) + g (ipol, igkq (ig) ) ) enddo if (noncolin) then do ig = 1, npwq aux (ig+npwx, ibnd) = dpsi (ig+npwx, ibnd) * & (xk (ipol, ikq) + g (ipol, igkq (ig) ) ) enddo endif enddo call calbec (npwq, vkb, aux, dalpq(ipol,mu) ) enddo enddo fact = CMPLX(0.d0, tpiba,kind=DP) DO ipert=1,nper DO ipol=1,3 CALL becscal(fact,dalpq(ipol,ipert),nkb,nbnd) ENDDO ENDDO call drhodvnl (ik, ikk, nper, nu_i0, dynwrk, dbecq, dalpq) enddo ! ! put in the basis of the modes ! do nu_i = 1, 3 * nat do nu_j = 1, 3 * nat ps = (0.0d0, 0.0d0) do na_jcart = 1, 3 * nat ps = ps + dynwrk (nu_i, na_jcart) * u (na_jcart, nu_j) enddo wdyn (nu_i, nu_j) = wdyn (nu_i, nu_j) + ps enddo enddo #ifdef __MPI ! ! collect contributions from all pools (sum over k-points) ! call mp_sum ( wdyn, inter_pool_comm ) #endif ! ! add the contribution of the local part of the perturbation ! call drhodvloc (nu_i0, nper, drhoscf, wdyn) ! ! add to the rest of the dynamical matrix ! ! WRITE( stdout,*) 'drhodv dyn, wdyn' ! call tra_write_matrix('drhodv dyn',dyn,u,nat) ! call tra_write_matrix('drhodv wdyn',wdyn,u,nat) dyn (:,:) = dyn (:,:) + wdyn (:,:) dyn_rec(:,:) = dyn_rec(:,:) + wdyn(:,:) deallocate (aux) do ipert=1,nper do ipol=1,3 call deallocate_bec_type ( dalpq(ipol,ipert) ) enddo end do deallocate (dalpq) do ipert=1,nper call deallocate_bec_type ( dbecq(ipert) ) end do deallocate(dbecq) call stop_clock ('drhodv') return end subroutine drhodv PHonon/PH/find_mode_sym.f900000644000700200004540000002400612053145632014724 0ustar marsamoscm! ! Copyright (C) 2006-2011 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! SUBROUTINE find_mode_sym_new (u, w2, tau, nat, nsym, sr, irt, xq, & rtau, amass, ntyp, ityp, flag, lmolecule, lstop, num_rap_mode, ierr) ! ! This subroutine finds the irreducible representations which give ! the transformation properties of eigenvectors of the dynamical ! matrix. It does NOT work at zone border in non symmorphic space groups. ! if flag=1 the true displacements are given in input, otherwise the ! eigenvalues of the dynamical matrix are given. ! The output of this routine is only num_rap_mode, the number of ! the irreducible representation for each mode. ! error conditions: ! num_rap_mode(i)= 0 ! the routine could not determine mode symmetry ! ! USE io_global, ONLY : stdout USE kinds, ONLY : DP USE constants, ONLY : amu_ry, RY_TO_CMM1 USE rap_point_group, ONLY : code_group, nclass, nelem, elem, which_irr, & char_mat, name_rap, name_class, gname, ir_ram USE rap_point_group_is, ONLY : gname_is IMPLICIT NONE INTEGER, INTENT(OUT) :: num_rap_mode ( 3 * nat ) INTEGER, INTENT(IN) :: & nat, & ! number of atoms nsym, & ! number of symmetries flag, & ! if 1 u are displacements, if 0 u are eigenvectors ntyp, & ! number of atomic types ityp(nat), & ! the type of each atom irt(48,nat) ! the rotated of each atom INTEGER, INTENT(OUT) :: ierr ! 0 if the routine determined mode symmetry REAL(DP), INTENT(IN) :: & xq(3), & ! the q vector of the modes tau(3,nat), & ! the atomic coordinates rtau(3,48,nat), & ! the R vector for each rotated atom amass(ntyp), & ! the mass of the atoms w2(3*nat), & ! the square of the frequencies sr(3,3,48) ! the rotation matrices in real space. COMPLEX(DP), INTENT(IN) :: & u(3*nat, 3*nat) ! The eigenvectors or the displacement pattern LOGICAL, INTENT(IN) :: lmolecule, & ! if .true. these are eigenvalues of an ! isolated system and do not find the ! symmetry of the first six eigenvectors, ! or five for a linear molecule. lstop ! if .true. the routine stops if it ! does not understand the symmetry of a ! mode REAL(DP), PARAMETER :: eps=1.d-5 INTEGER :: & ngroup, & ! number of different frequencies groups nmodes, & ! number of modes imode, & ! counter on modes igroup, & ! counter on groups nu_i, mu, & ! counters on modes irot, & ! select a rotation irap, & ! counter on representations iclass, & ! counter on classes na, & ! counter on atoms i ! generic counter INTEGER, ALLOCATABLE :: istart(:), dim_rap(:) COMPLEX(DP) :: times ! safe dimension ! in case of accidental degeneracy COMPLEX(DP), EXTERNAL :: zdotc REAL(DP), ALLOCATABLE :: w1(:) COMPLEX(DP), ALLOCATABLE :: rmode(:), trace(:,:), z(:,:) LOGICAL :: is_linear INTEGER :: counter, counter_s ! ! Divide the modes on the basis of the mode degeneracy. ! ierr=0 num_rap_mode=0 nmodes=3*nat ALLOCATE(istart(nmodes+1)) ALLOCATE(dim_rap(nmodes)) ALLOCATE(z(nmodes,nmodes)) ALLOCATE(w1(nmodes)) ALLOCATE(rmode(nmodes)) ALLOCATE(trace(48,nmodes)) IF (flag==1) THEN ! ! Find the eigenvalues of the dynmaical matrix ! Note that amass is in amu; amu_ry converts it to Ry au ! DO nu_i = 1, nmodes DO mu = 1, nmodes na = (mu - 1) / 3 + 1 z (mu, nu_i) = u (mu, nu_i) * SQRT (amu_ry*amass (ityp (na) ) ) END DO END DO ELSE z=u ENDIF ! ! Compute the mode frequency in cm-1. Two modes are considered degenerate ! if their frequency is lower 0.05 cm-1 ! w1(:)=SIGN(SQRT(ABS(w2(:)))*RY_TO_CMM1,w2(:)) ngroup=1 istart(ngroup)=1 ! ! The symmetry of these modes is not computed ! IF (lmolecule) THEN istart(1)=7 IF(is_linear(nat,tau)) istart(1)=6 ENDIF ! ! The other modes are divided into groups of degenerate modes ! DO imode=istart(1)+1,nmodes IF (ABS(w1(imode)-w1(imode-1)) > 5.0d-2) THEN ngroup=ngroup+1 istart(ngroup)=imode END IF END DO istart(ngroup+1)=nmodes+1 ! ! Find the character of one symmetry operation per class ! DO igroup=1,ngroup dim_rap(igroup)=istart(igroup+1)-istart(igroup) DO iclass=1,nclass irot=elem(1,iclass) trace(iclass,igroup)=(0.d0,0.d0) DO i=1,dim_rap(igroup) nu_i=istart(igroup)+i-1 CALL rotate_mod(z(1,nu_i),rmode,sr(1,1,irot),irt,rtau,xq,nat,irot) trace(iclass,igroup)=trace(iclass,igroup) + & zdotc(3*nat,z(1,nu_i),1,rmode,1) END DO ! write(6,*) igroup,iclass, trace(iclass,igroup) END DO END DO ! ! And now use the character table to identify the symmetry representation ! of each group of modes ! DO igroup=1,ngroup counter=istart(igroup) ! ! If the frequency is so small probably it has not been calculated. ! This value ! IF (ABS(w1(counter))<1.d-3) CYCLE DO irap=1,nclass times=(0.d0,0.d0) DO iclass=1,nclass times=times+CONJG(trace(iclass,igroup))*char_mat(irap, & which_irr(iclass))*nelem(iclass) ! write(6,*) igroup, irap, iclass, which_irr(iclass) ENDDO times=times/nsym ! ! times must be a positive integer or zero, otherwise some error occured ! somewhere ! IF ((ABS(NINT(ABS(DBLE(times)))-DBLE(times)) > 1.d-4).OR. & (ABS(AIMAG(times)) > eps) ) THEN IF (lstop) THEN CALL errore('find_mode_sym','unknown mode symmetry',1) ELSE counter=counter + dim_rap(igroup)-1 ierr=1 ENDIF ELSE ! ! If the code arrives here, no error occured and we can set the mode ! symmetry for all the modes of the group ! IF (ABS(times) > eps) THEN IF (ABS(NINT(DBLE(times))-DBLE(times)) < 1.d-4) THEN counter_s=counter DO imode=counter_s, counter_s+NINT(DBLE(times))*& NINT(DBLE(char_mat(irap,1)))-1 num_rap_mode(imode) = irap counter=counter+1 ENDDO END IF END IF END IF END DO END DO 100 CONTINUE DEALLOCATE(trace) DEALLOCATE(z) DEALLOCATE(w1) DEALLOCATE(rmode) DEALLOCATE(dim_rap) DEALLOCATE(istart) RETURN END SUBROUTINE find_mode_sym_new SUBROUTINE rotate_mod(mode,rmode,sr,irt,rtau,xq,nat,irot) USE kinds, ONLY : DP USE constants, ONLY: tpi IMPLICIT NONE INTEGER :: nat, irot, irt(48,nat) COMPLEX(DP) :: mode(3*nat), rmode(3*nat), phase REAL(DP) :: sr(3,3), rtau(3,48,nat), xq(3), arg INTEGER :: na, nb, ipol, kpol, mu_i, mu_k rmode=(0.d0,0.d0) DO na=1,nat nb=irt(irot,na) arg = ( xq(1)*rtau(1,irot,na) + xq(2)*rtau(2,irot,na)+ & xq(3)*rtau(3,irot,na) ) * tpi phase = CMPLX(cos(arg), sin(arg), kind=DP) DO ipol=1,3 mu_i=3*(na-1)+ipol DO kpol=1,3 mu_k=3*(nb-1)+kpol rmode(mu_i)=rmode(mu_i) + sr(kpol,ipol)*mode(mu_k)*phase END DO END DO END DO RETURN END SUBROUTINE rotate_mod FUNCTION is_linear(nat,tau) ! ! This function is true if the nat atoms are all on the same line ! USE kinds, ONLY : DP IMPLICIT NONE LOGICAL :: is_linear INTEGER, INTENT(IN) :: nat REAL(DP), INTENT(IN) :: tau(3,nat) REAL(DP) :: u(3), v(3), umod, vmod INTEGER :: na is_linear=.TRUE. IF (nat<=2) RETURN u(:)=tau(:,2)-tau(:,1) umod=sqrt(u(1)**2+u(2)**2+u(3)**2) DO na=3,nat v(:)=tau(:,na)-tau(:,1) vmod=sqrt(v(1)**2+v(2)**2+v(3)**2) is_linear=is_linear.AND.(abs(1.0_DP- & abs(u(1)*v(1)+u(2)*v(2)+u(3)*v(3))/umod/vmod)<1.d-4) ENDDO RETURN END FUNCTION is_linear SUBROUTINE print_mode_sym(w2, num_rap_mode, lir) ! ! This routine prints the eigenvalues of the dynamical matrix and the ! symmetry of their eigenvectors. If lir is true it writes also ! which modes are infrared and/or raman active. ! USE kinds, ONLY : DP USE constants, ONLY : ry_to_cmm1 USE noncollin_module, ONLY : nspin_mag USE ions_base, ONLY : nat USE io_global, ONLY : stdout USE rap_point_group, ONLY : char_mat, name_rap, gname, ir_ram USE rap_point_group_is, ONLY : gname_is IMPLICIT NONE REAL(DP), INTENT(IN) :: w2( 3*nat ) INTEGER, INTENT(IN) :: num_rap_mode( 3*nat ) LOGICAL, INTENT(IN) :: lir REAL(DP) :: w1( 3*nat ) INTEGER :: next, irap, imode CHARACTER(LEN=3) :: cdum ! ! Transform the frequencies to cm^-1 ! w1(:)=SIGN(SQRT(ABS(w2(:)))*ry_to_cmm1,w2(:)) ! ! prints the name of the point group ! IF ( nspin_mag == 4 ) THEN WRITE(stdout, & '(/,5x,"Mode symmetry, ",a11," [",a11,"] magnetic point group:",/)') & gname, gname_is ELSE WRITE(stdout,'(/,5x,"Mode symmetry, ",a11," point group:",/)') gname END IF ! ! for each mode, or group of degenerate modes, writes the name of the ! irreducible representation ! next=0 DO imode = 1, 3 * nat IF ( imode < next .OR. ABS(w1(imode)) < 1.d-3 ) CYCLE IF (num_rap_mode(imode) == 0) THEN WRITE(stdout,'(5x,"omega(",i3," -",i3,") = ",f12.1,2x,"[cm-1]",3x, "--> ?")') imode, imode, w1(imode) ELSE irap=num_rap_mode(imode) next = imode + NINT(DBLE(char_mat(irap,1))) cdum=" " IF (lir) cdum=TRIM(ir_ram(irap)) WRITE(stdout,'(5x,"omega(",i3," -",i3,") = ",f12.1,2x,"[cm-1]",3x,"--> ",a19)') & imode, next-1, w1(imode), name_rap(irap)//" "//cdum ENDIF ENDDO RETURN END SUBROUTINE print_mode_sym PHonon/PH/set_int12_nc.f900000644000700200004540000000555412053145632014407 0ustar marsamoscm! ! Copyright (C) 2007-2009 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . !---------------------------------------------------------------------------- SUBROUTINE set_int12_nc(iflag) !---------------------------------------------------------------------------- ! ! This is a driver to call the routines that rotate and multiply ! by the Pauli matrices the integrals. ! USE ions_base, ONLY : nat, ntyp => nsp, ityp USE spin_orb, ONLY : lspinorb USE uspp_param, only: upf USE phus, ONLY : int1, int2, int1_nc, int2_so IMPLICIT NONE INTEGER :: iflag INTEGER :: np, na int1_nc=(0.d0,0.d0) IF (lspinorb) int2_so=(0.d0,0.d0) DO np = 1, ntyp IF ( upf(np)%tvanp ) THEN DO na = 1, nat IF (ityp(na)==np) THEN IF (upf(np)%has_so) THEN CALL transform_int1_so(int1,na,iflag) CALL transform_int2_so(int2,na,iflag) ELSE CALL transform_int1_nc(int1,na,iflag) IF (lspinorb) CALL transform_int2_nc(int2,na,iflag) END IF END IF END DO END IF END DO END SUBROUTINE set_int12_nc !---------------------------------------------------------------------------- SUBROUTINE set_int3_nc(npe) !---------------------------------------------------------------------------- USE ions_base, ONLY : nat, ntyp => nsp, ityp USE uspp_param, only: upf USE phus, ONLY : int3, int3_nc IMPLICIT NONE INTEGER :: npe INTEGER :: np, na int3_nc=(0.d0,0.d0) DO np = 1, ntyp IF ( upf(np)%tvanp ) THEN DO na = 1, nat IF (ityp(na)==np) THEN IF (upf(np)%has_so) THEN CALL transform_int3_so(int3,na,npe) ELSE CALL transform_int3_nc(int3,na,npe) END IF END IF END DO END IF END DO END SUBROUTINE set_int3_nc ! !---------------------------------------------------------------------------- SUBROUTINE set_dbecsum_nc(dbecsum_nc, dbecsum, npe) !---------------------------------------------------------------------------- USE kinds, ONLY : DP USE ions_base, ONLY : nat, ntyp => nsp, ityp USE uspp_param, only: upf, nhm USE noncollin_module, ONLY : nspin_mag USE lsda_mod, ONLY : nspin IMPLICIT NONE INTEGER :: npe INTEGER :: np, na COMPLEX(DP), INTENT(IN) :: dbecsum_nc( nhm, nhm, nat, nspin, npe) COMPLEX(DP), INTENT(OUT) :: dbecsum( nhm*(nhm+1)/2, nat, nspin_mag, npe) DO np = 1, ntyp IF ( upf(np)%tvanp ) THEN DO na = 1, nat IF (ityp(na)==np) THEN IF (upf(np)%has_so) THEN CALL transform_dbecsum_so(dbecsum_nc,dbecsum,na, npe) ELSE CALL transform_dbecsum_nc(dbecsum_nc,dbecsum,na, npe) END IF END IF END DO END IF END DO RETURN END SUBROUTINE set_dbecsum_nc PHonon/PH/dfile_autoname.f900000644000700200004540000002601412053145632015065 0ustar marsamoscm! ! Copyright (C) 2011 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !---------------------------------------------------------------------- MODULE dfile_autoname !---------------------------------------------------------------------- USE kinds, ONLY : DP ! PUBLIC :: dfile_name, dfile_generate_name, dfile_get_qlist ! PRIVATE CHARACTER(len=12),PARAMETER :: dfile_directory_basename='.dfile_dir' ! CONTAINS !---------------------------------------------------------------------- FUNCTION dfile_directory_file(basename, prefix) !---------------------------------------------------------------------- IMPLICIT NONE CHARACTER(len=*),INTENT(in) :: basename CHARACTER(len=*),INTENT(in) :: prefix CHARACTER(len=512) :: dfile_directory_file dfile_directory_file = TRIM(prefix)//"."// & TRIM(basename)//dfile_directory_basename RETURN !---------------------------------------------------------------------- END FUNCTION dfile_directory_file !---------------------------------------------------------------------- ! !---------------------------------------------------------------------- FUNCTION open_dfile_directory(basename, prefix) !---------------------------------------------------------------------- USE io_files, ONLY : find_free_unit IMPLICIT NONE CHARACTER(len=*),INTENT(in) :: basename CHARACTER(len=*),INTENT(in) :: prefix ! directory where to operate INTEGER :: open_dfile_directory INTEGER :: ios CHARACTER(len=256) :: filename ! LOGICAL :: exst ! filename = dfile_directory_file(basename, prefix) !print*, "opening dir:", TRIM(filename) open_dfile_directory = find_free_unit() ! ! INQUIRE( FILE = TRIM(filename), EXIST = exst ) !IF(.not.exst) print*, "does not exist: >",TRIM(filename),"<" #ifdef __XLF OPEN(UNIT = open_dfile_directory, & ACCESS= 'sequential', & POSITION='append', & FILE = TRIM(filename), & FORM ='formatted', status='unknown', iostat=ios) #else OPEN(UNIT = open_dfile_directory, & ACCESS= 'append', & FILE = TRIM(filename), & FORM ='formatted', status='unknown', iostat=ios) #endif ! IF(ios/=0) CALL errore('open_dfile_directory','Cannot open: '//TRIM(filename),ABS(ios)) ! RETURN !---------------------------------------------------------------------- END FUNCTION open_dfile_directory !---------------------------------------------------------------------- ! !---------------------------------------------------------------------- FUNCTION scan_dfile_directory(iunit, xq, at, found, equiv) !---------------------------------------------------------------------- IMPLICIT NONE CHARACTER(len=256) :: scan_dfile_directory ! REAL(DP),INTENT(in) :: xq(3) REAL(DP),INTENT(in) :: at(3,3) INTEGER,INTENT(in) :: iunit LOGICAL,INTENT(out) :: found LOGICAL,INTENT(in),OPTIONAL :: equiv ! if .false. only look for exactly q ! if .true. any q+G is ok (default) ! INTEGER :: ios, iq_ REAL(DP) :: xp(3), aq(3), ap(3) CHARACTER(len=256) :: xp_name REAL(DP),PARAMETER :: gam(3) = (/ 0._dp, 0._dp, 0._dp /), accept = 1.e-5_dp ! LOGICAL :: equiv_ LOGICAL,EXTERNAL :: eqvect ! found=.false. scan_dfile_directory = '' ! equiv_ = .true. IF(present(equiv)) equiv_ = equiv ! xq in crystal coordinates: aq = xq CALL cryst_to_cart (1,aq,at,-1) ! REWIND(iunit) ios=0 ! SCAN_FILE : & DO WHILE(ios==0) READ(iunit,*,iostat=ios) xp, ap, iq_, xp_name ! ap = xp ! CALL cryst_to_cart (1,ap,at,-1) ! IF (equiv_) THEN IF (eqvect(aq,ap,gam,accept) .and. ios==0) THEN found=.true. scan_dfile_directory = TRIM(ADJUSTL(xp_name)) EXIT SCAN_FILE ENDIF ELSE IF ( ALL(ABS(ap-aq) "0" ! -4 --> "-4" ! 0.25 --> "1o4" ! -1.66666666667 -> "-5/3" ! !---------------------------------------------------------------------- FUNCTION real2frac(r) RESULT (f) !---------------------------------------------------------------------- IMPLICIT NONE REAL(DP),INTENT(in) :: r CHARACTER(len=64) :: f ! INTEGER :: d, n INTEGER,PARAMETER :: max_denominator = 48000 REAL(DP),PARAMETER :: accept = 1.d-6 CHARACTER(len=64) :: nc,dc ! IF(max_denominator*accept*20>1._dp) & CALL errore('real2frac', 'incompatible parameters', 2) ! Threat zero and integers separately: IF (ABS(r) max_denominator) CALL errore('real2frac', 'not a fraction', 1) ! IF (d > max_denominator) THEN WRITE(*, '("WARNING from real2frac:",e25.15," is not a fraction, falling back to hex." )') r WRITE(f,'(Z64)') r f='0x'//TRIM(ADJUSTL(f)) RETURN ENDIF ! n = NINT(r*d) ! WRITE(nc, '(i16)') n WRITE(dc, '(i16)') d ! f = TRIM(ADJUSTL(nc))//'o'//TRIM(ADJUSTL(dc)) ! RETURN ! !---------------------------------------------------------------------- END FUNCTION real2frac !---------------------------------------------------------------------- ! !---------------------------------------------------------------------- END MODULE dfile_autoname !---------------------------------------------------------------------- PHonon/PH/addusldos.f900000644000700200004540000000570312053145632014075 0ustar marsamoscm! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !---------------------------------------------------------------------- subroutine addusldos (ldos, becsum1) !---------------------------------------------------------------------- ! ! This routine adds to the local DOS the part which is due to ! the US augmentation. ! ! USE kinds, ONLY : DP USE ions_base, ONLY : nat, ityp, ntyp => nsp use fft_base, only: dfftp use fft_interfaces, only: invfft USE gvect, ONLY : nl, eigts1, eigts2, eigts3, mill, gg, g, ngm USE wavefunctions_module, ONLY: psic USE uspp, ONLY: okvan USE uspp_param, ONLY: upf, lmaxq, nh, nhm USE noncollin_module, ONLY : nspin_mag implicit none complex(DP) :: ldos (dfftp%nnr, nspin_mag) ! local density of states real(DP) :: becsum1 ( (nhm * (nhm + 1) ) / 2, nat, nspin_mag) ! input: the becsum1 ter ! ! here the local variables ! integer :: ig, na, nt, ih, jh, ijh, is ! counters real(DP), allocatable :: ylmk0 (:,:), qmod (:) ! the spherical harmonics ! the modulus of G complex(DP), allocatable :: aux (:,:), qgm (:) ! work space allocate (aux ( ngm , nspin_mag)) allocate (ylmk0(ngm , lmaxq * lmaxq)) allocate (qgm ( ngm)) allocate (qmod( ngm)) aux (:,:) = (0.d0,0.d0) call ylmr2 (lmaxq * lmaxq, ngm, g, gg, ylmk0) do ig = 1, ngm qmod (ig) = sqrt (gg (ig) ) enddo do nt = 1, ntyp if (upf(nt)%tvanp ) then ijh = 0 do ih = 1, nh (nt) do jh = ih, nh (nt) call qvan2 (ngm, ih, jh, nt, qmod, qgm, ylmk0) ijh = ijh + 1 do na = 1, nat if (ityp (na) .eq.nt) then ! ! Multiply becsum and qg with the correct structure factor ! do is = 1, nspin_mag do ig = 1, ngm aux (ig, is) = aux (ig, is) + & qgm (ig) * becsum1 (ijh, na, is) * & ( eigts1 (mill(1,ig), na) * & eigts2 (mill(2,ig), na) * & eigts3 (mill(3,ig), na) ) enddo enddo endif enddo enddo enddo endif enddo ! ! convert aux to real space and adds to the charge density ! if (okvan) then do is = 1, nspin_mag psic (:) = (0.d0,0.d0) do ig = 1, ngm psic (nl (ig) ) = aux (ig, is) enddo CALL invfft ('Dense', psic, dfftp) call daxpy (dfftp%nnr, 1.d0, psic, 2, ldos(1,is), 2 ) enddo endif deallocate (qmod) deallocate (qgm) deallocate (ylmk0) deallocate (aux) return end subroutine addusldos PHonon/PH/trntnsc.f900000644000700200004540000000335612053145632013610 0ustar marsamoscm! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine trntnsc (phi, at, bg, iflg) !----------------------------------------------------------------------- ! ! trasforms a COMPLEX tensor (like the dynamical matrix) ! from crystal to cartesian axis (iflg >= 1) or viceversa (iflg <= -1) ! USE kinds, only : DP implicit none integer :: iflg ! input: gives the versus of the trans. complex(DP) :: phi (3, 3) ! inp/out: the matrix to transform real(DP) :: at (3, 3), bg (3, 3) ! input: the direct lattice vectors ! input: the reciprocal lattice integer :: i, j, k, l ! ! counters on polarizations ! / !/ complex(DP) :: wrk (3, 3) ! a working array if (iflg.gt.0) then ! ! forward transformation (crystal to cartesian axis) ! call zcopy (9, phi, 1, wrk, 1) do i = 1, 3 do j = 1, 3 phi (i, j) = (0.d0, 0.d0) do k = 1, 3 do l = 1, 3 phi (i, j) = phi (i, j) + wrk (k, l) * bg (i, k) * bg (j, l) enddo enddo enddo enddo else ! ! backward transformation (cartesian to crystal axis) ! do i = 1, 3 do j = 1, 3 wrk (i, j) = (0.d0, 0.d0) do k = 1, 3 do l = 1, 3 wrk (i, j) = wrk (i, j) + phi (k, l) * at (k, i) * at (l, j) enddo enddo enddo enddo call zcopy (9, wrk, 1, phi, 1) endif return end subroutine trntnsc PHonon/PH/gmressolve_all.f900000644000700200004540000002357412053145632015137 0ustar marsamoscm! ! Copyright (C) 2001-2004 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !---------------------------------------------------------------------- subroutine gmressolve_all (h_psi, cg_psi, e, d0psi, dpsi, h_diag, & ndmx, ndim, ethr, ik, kter, conv_root, anorm, nbnd, m) !---------------------------------------------------------------------- ! ! iterative solution of the linear system by GMRES(m) method: ! ! ( h - e + Q ) * dpsi = d0psi (1) ! ! where h is a complex hermitean matrix, e is a complex sca ! dpsi and d0psi are complex vectors ! ! on input: ! h_psi EXTERNAL name of a subroutine: ! h_psi(ndim,psi,psip) ! Calculates H*psi products. ! Vectors psi and psip should be dimensined ! (ndmx,nvec). nvec=1 is used! ! ! cg_psi EXTERNAL name of a subroutine: ! g_psi(ndmx,ndim,notcnv,psi,e) ! which calculates (h-e)^-1 * psi, with ! some approximation, e.g. (diag(h)-e) ! ! e complex unperturbed eigenvalue plus ! imaginary frequency. ! ! dpsi contains an estimate of the solution ! vector. ! ! d0psi contains the right hand side vector ! of the system. ! ! ndmx integer row dimension of dpsi, ecc. ! ! ndim integer actual row dimension of dpsi ! ! ethr real convergence threshold. solution ! improvement is stopped when the error in ! eq (1), defined as l.h.s. - r.h.s., becomes ! less than ethr in norm. ! ! m integer # of basis vectors ! ! on output: dpsi contains the refined estimate of the ! solution vector. ! ! d0psi is corrupted on exit ! ! revised (extensively) 6 Apr 1997 by A. Dal Corso & F. Mauri ! revised (to reduce memory) 29 May 2004 by S. de Gironcoli ! USE kinds, only : DP USE mp_global, ONLY: intra_pool_comm USE mp, ONLY: mp_sum implicit none ! ! first the I/O variables ! integer :: ndmx, & ! input: the maximum dimension of the vectors ndim, & ! input: the actual dimension of the vectors kter, & ! output: counter on iterations nbnd, & ! input: the number of bands ik, & ! input: the k point m ! # of basic vector real(kind=DP) :: & anorm, & ! output: the norm of the error in the solution ethr ! input: the required precision complex(kind=DP) :: h_diag(ndmx,nbnd) ! input: an estimate of ( H - \epsilon - iu ) complex(kind=DP) :: & e(nbnd), & ! input: the actual eigenvalue plus imaginary freq. dpsi (ndmx, nbnd), & ! output: the solution of the linear syst d0psi (ndmx, nbnd) ! input: the known term logical :: conv_root ! output: if true the root is converged external h_psi ! input: the routine computing h_psi external cg_psi ! input: the routine computing cg_psi ! ! here the local variables ! integer, parameter :: maxter = 5000 ! the maximum number of iterations integer :: iter, ibnd, i, j, bnd ! counters on iteration, bands ! control variables integer , allocatable :: conv (:) ! if 1 the root is converged complex(kind=DP), allocatable :: r (:,:), v(:,:,:), w (:,:)!, zz(:,:), p(:,:), pp(:,:) ! the gradient of psi ! the preconditioned gradient ! the delta gradient ! the conjugate gradient ! work space complex(kind=DP) :: bk, ak ! the ratio between rho ! step length complex(kind=DP), external :: zdotc ! the scalar product real(kind=DP) :: t complex(kind=DP):: c, s, ei real(kind=DP), allocatable :: bet (:) real(kind=DP), allocatable :: res (:) complex(kind=DP) :: hm (m+1,m), & ! the Hessenberg matrix e1(m+1) ! unit vector complex(kind=DP) :: hm4para(1) ! temp variable for hm in paralell calculation ! real(kind=DP), allocatable :: rho (:), rhoold (:), eu (:), a(:), c(:) ! the residue ! auxiliary for h_diag real(kind=DP) :: kter_eff ! account the number of iterations with b ! coefficient of quadratic form ! integer :: lbnd ! ! ! call start_clock ('gmres_solve') ! if (m .lt. 1) then write(*,*) '# of basis vectors is less than 1. Stop' stop else if (m .gt. 30) then write(*,*) '# of basis vectors is too large. Stop' stop endif ! allocate ( r(ndmx,nbnd), v(ndmx,nbnd,m+1), w(ndmx,nbnd)) allocate (conv ( nbnd)) allocate (bet(nbnd), res(nbnd)) ! WRITE( stdout,*) g,t,h,hold kter_eff = 0.d0 do ibnd = 1, nbnd conv (ibnd) = 0 enddo ! do iter = 1, maxter ! !print*, 'iter=', iter do ibnd = 1, nbnd ! loop over bands ! if (conv(ibnd) .eq. 0) then ! ! preliminary step to construct the basis set ! ! r = H*dpsi call h_psi (ndim, dpsi(1,ibnd), r(1,ibnd), e(ibnd), ik, 1) !print*,'dpsi',sum(dpsi),sum(d0psi) ! ! r = H*dpsi - d0psi call zaxpy (ndim, (-1.d0,0.d0), d0psi(1,ibnd), 1, r(1,ibnd), 1) !print*,'r1',sum(dpsi),sum(d0psi) ! change the size of r : r = d0psi - H*dpsi call dscal (2 * ndim, - 1.d0, r (1, ibnd), 1) !print*,'r2',sum(dpsi),sum(d0psi) ! compute the preconditioned r : r = M^-1*r call cg_psi(ndmx, ndim, 1, r(1,ibnd), h_diag(1,ibnd), 1 ) !print*,'r3',sum(dpsi),sum(d0psi) ! norm of pre. r : bet = |r| bet(ibnd) = zdotc (ndim, r(1,ibnd), 1, r(1,ibnd), 1) #ifdef __MPI call mp_sum ( bet(ibnd), intra_pool_comm ) #endif bet(ibnd) = sqrt( bet(ibnd) ) ! endif ! enddo ! ! check the convergence ! lbnd = 0 do ibnd = 1, nbnd ! if ( conv(ibnd) .eq. 0 ) then lbnd = lbnd + 1 !if (mod(iter,10) .eq. 0) print*, iter, bet(ibnd), ethr if (bet(ibnd) .lt. ethr) conv(ibnd) = 1 endif ! enddo kter_eff = kter_eff + DBLE (lbnd) / DBLE (nbnd) ! conv_root = .true. do ibnd = 1, nbnd conv_root = conv_root .and. (conv (ibnd) .eq. 1) enddo if (conv_root) goto 100 ! ! ! do ibnd = 1, nbnd ! if ( conv(ibnd) .eq. 0 ) then ! hm (:,:) = (0.d0, 0.d0) ! normalize pre. r and keep in v(1) call dscal (2 * ndim, 1.d0/bet(ibnd), r (1, ibnd), 1) j = 1 call zcopy (ndim, r (1, ibnd), 1, v (1, ibnd, j), 1) !print*,'v',sum(r(1:ndim,ibnd)) ! ! ! loop to construct basis set ! ! do j = 1, m ! w = A*v call h_psi (ndim, v(1,ibnd,j), w(1,ibnd), e, ik, 1) ! NEED to be checked !print*,'w1',sum(w(:,ibnd)) ! ! compute w = M^-1*A*v call cg_psi(ndmx, ndim, 1, w(1,ibnd), h_diag(1,ibnd), 1 ) !print*,'w2',sum(w(:,ibnd)) !print*,'h_diag',sum(h_diag) ! do i = 1, j ! ! compute hm(i,j) ! hm(i,j) = zdotc (ndim, w(1,ibnd), 1, v(1,ibnd,i), 1) hm4para(1) = zdotc (ndim, w(1,ibnd), 1, v(1,ibnd,i), 1) #ifdef __MPI call mp_sum ( hm4para, intra_pool_comm ) #endif hm(i,j) = hm4para(1) ! w = w - hm_ij*v_i call zaxpy (ndim, -hm(i,j), v(1,ibnd,i), 1, w(1,ibnd), 1) ! enddo ! compute hm(j+1,j) ! hm(j+1,j) = zdotc (ndim, w(1,ibnd), 1, w(1,ibnd), 1) hm4para(1) = zdotc (ndim, w(1,ibnd), 1, w(1,ibnd), 1) #ifdef __MPI call mp_sum ( hm4para, intra_pool_comm ) #endif hm(j+1,j) = hm4para(1) ! compute v(j+1) call dscal (2 * ndim, 1.d0/real(hm(j+1,j)), w (1, ibnd), 1) call zcopy (ndim, w (1, ibnd), 1, v (1, ibnd, j+1), 1) ! enddo ! ! compute ym that minimize |beta*e_1 -hm*y| ! ! initilize vector e1 e1(1) = 1.d0 * bet(ibnd) e1(2:m+1) = 0.d0 ! ! transform hm to upper triangle matrix do i = 1, m ! t = sqrt( abs(hm(i,i))**2 + abs(hm(i+1,i))**2 ) c = hm(i,i) / t s = hm(i+1,i) / t ! do j = i, m ! ei = hm(i,j) hm(i,j) = hm(i,j) * c + hm(i+1,j) * s hm(i+1,j) = - s * ei + c * hm(i+1,j) enddo ! ei = e1(i) e1(i) = e1(i)*c + e1(i+1)*s e1(i+1) = - ei*s + e1(i+1)*c ! enddo ! res(ibnd) = e1(m+1) ! ! back subtitution to find ym (kept in e1) e1(m+1) = (0.d0, 0.d0) e1(m) = e1(m) / hm(m,m) ! do i = m-1, 1, -1 do j = m, i+1, -1 e1(i) = e1(i) - e1(j)*hm(i,j) enddo e1(i) = e1(i) / hm(i,i) enddo ! ! compute the new dpsi do i = 1, m do j = 1, ndmx dpsi(j, ibnd) = dpsi(j, ibnd) + e1(i)*v(j,ibnd,i) enddo enddo ! end if ! enddo ! of loop over bands ! enddo ! loop over iteration ! 100 continue kter = kter_eff ! deallocate (bet, res) deallocate (conv) deallocate (r, v, w) ! call stop_clock ('gmres_solve') ! return ! end subroutine gmressolve_all PHonon/PH/psyme2.f900000644000700200004540000000242612053145632013331 0ustar marsamoscm! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine psyme2 (dvtosym) !----------------------------------------------------------------------- ! p-symmetrize the second derivative of charge density. ! #ifdef __MPI use kinds, only : DP USE mp_global, ONLY: me_pool USE fft_base, ONLY: dfftp, cgather_sym implicit none complex(DP) :: dvtosym (dfftp%nnr, 6) ! the potential to symmetrize !-local variable integer :: i, iper, npp0 complex(DP), allocatable :: ddvtosym (:,:) ! the potential to symmetrize allocate (ddvtosym (dfftp%nr1x*dfftp%nr2x*dfftp%nr3x, 6)) npp0 = 0 do i = 1, me_pool npp0 = npp0 + dfftp%npp (i) enddo npp0 = npp0 * dfftp%nnp + 1 do iper = 1, 6 call cgather_sym (dvtosym (:, iper), ddvtosym (:, iper) ) enddo call syme2 (ddvtosym) do iper = 1, 6 call zcopy (dfftp%npp (me_pool+1) * dfftp%nnp, ddvtosym (npp0, iper), 1, & dvtosym (1, iper), 1) enddo deallocate (ddvtosym) #endif return end subroutine psyme2 PHonon/PH/chi_test.f900000644000700200004540000001207012053145632013710 0ustar marsamoscm! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine chi_test (dvscfs, chif, ik, depsi, auxr, auxg) !----------------------------------------------------------------------- ! ! This routine is just a debugging tool. Calculates the scalar product ! between the chi-wavefunction and Pc DH |psi> in two different ways. ! The results of the two procedures should be the same. ! USE kinds, ONLY : DP USE wvfct, ONLY : npwx, nbnd USE fft_base, ONLY : dffts use ramanm, ONLY : lrd2w, iud2w, jab USE units_ph, ONLY : iuwfc, lrdwf, iudwf USE qpoint, ONLY : npwq, nksq USE eqv, ONLY : dpsi, dvpsi USE control_ph, ONLY : nbnd_occ USE wavefunctions_module, ONLY: evc implicit none integer :: ik complex(DP) :: dvscfs(dffts%nnr,3), chif(npwx,nbnd,6), depsi(npwx,nbnd,3), & auxr(dffts%nnr), auxg(npwx) complex(DP) :: tmp complex(DP), EXTERNAL :: zdotc complex(DP) , allocatable :: ps1(:,:,:), ps2(:,:,:), & ps3(:,:,:,:), ps4(:,:,:), au2r(:) integer :: ip, jp, ib, jb, ipa, ipb, nrec, ir allocate (ps1 (nbnd,3,6) ) allocate (ps2 (nbnd,3,6) ) allocate (ps3 (nbnd,3,nbnd,3) ) allocate (ps4 (nbnd,3,nbnd) ) allocate (au2r (dffts%nnr) ) ! !---------------------------------------------------------- ! do ip = 1, 3 nrec = (ip - 1) * nksq + ik call davcio (depsi (1, 1, ip), lrdwf, iudwf, nrec, -1) enddo do jp = 1, 6 nrec = (jp - 1) * nksq + ik call davcio (dpsi, lrd2w, iud2w, nrec, -1) do ip = 1, 3 do ib = 1, nbnd_occ (ik) ps1 (ib, ip, jp) = & -zdotc (npwq, depsi (1, ib, ip), 1, & dpsi (1, ib), 1) enddo enddo enddo do ip = 1, 3 do ib = 1, nbnd_occ (ik) do jp = 1, 3 do jb = 1, nbnd_occ (ik) ps3(ib, ip, jb, jp) = & zdotc (npwq, depsi (1, ib, ip), 1, depsi (1, jb, jp), 1) enddo enddo enddo enddo do ib = 1, nbnd_occ (ik) call cft_wave ( evc (1, ib), au2r, +1 ) do ip = 1, 3 do ir = 1, dffts%nnr auxr (ir) = au2r (ir) * dvscfs (ir, ip) end do auxg (:) = (0.d0, 0.d0) call cft_wave (auxg, auxr, -1 ) do jb = 1, nbnd_occ (ik) ps4 (ib, ip, jb) = & zdotc (npwq, auxg, 1, evc (1, jb), 1) enddo enddo enddo do ip = 1, 3 do ib = 1, nbnd_occ (ik) do ipa = 1, 3 do ipb = 1, 3 tmp = CMPLX(0.d0, 0.d0,kind=DP) do jb = 1, nbnd_occ (ik) tmp = tmp + & ps3 (ib, ip, jb, ipa) * ps4 (jb, ipb, ib) enddo if (ipa.eq.ipb) tmp = tmp * 2.d0 ps1 (ib, ip, jab (ipa, ipb)) = & ps1 (ib, ip, jab (ipa, ipb)) - tmp enddo enddo enddo enddo do ip = 1, 3 do ib = 1, nbnd_occ (ik) call cft_wave (depsi (1, ib, ip), au2r, +1 ) do ipa = 1, 3 do ir = 1, dffts%nnr auxr (ir) = au2r (ir) * dvscfs (ir, ipa) enddo auxg (:) = (0.d0, 0.d0) call cft_wave (auxg, auxr, -1 ) do ipb = 1, 3 tmp = zdotc (npwq, auxg, 1, depsi (1, ib, ipb), 1) if (ipa.eq.ipb) tmp = tmp * 2.d0 ps1 (ib, ip, jab (ipa, ipb)) = & ps1 (ib, ip, jab (ipa, ipb)) + tmp enddo enddo enddo enddo ! !---------------------------------------------------------- ! do ip = 1, 3 dpsi (:,:) = (0.d0, 0.d0) call dvpsi_e (ik, ip) do ib = 1, nbnd_occ (ik) auxg (:) = (0.d0, 0.d0) call daxpy (2 * npwq, -1.d0, dvpsi (1,ib), 1, auxg, 1) call cft_wave (evc (1, ib), auxr, +1 ) do ir = 1, dffts%nnr auxr (ir) = auxr (ir) * dvscfs (ir, ip) enddo call cft_wave (auxg, auxr, -1 ) do jp = 1, 6 ps2 (ib, ip, jp) = & zdotc (npwq, auxg, 1, chif (1, ib, jp), 1) enddo enddo enddo ! !---------------------------------------------------------- ! If everything is ok, ps1 should be equal to ps2; if not ! there is a problem ! do ib = 1, nbnd_occ (ik) do jp = 1, 6 ! write(6,9030) ib,jp, (ps1(ib,ip,jp),ip=1,3) ! write(6,9030) ib,jp, (ps2(ib,ip,jp),ip=1,3) ! write(6,'(/)') write(6,9031) ib,jp, ( & ps1 (ib, ip, jp) / ps2 (ib, ip, jp), ip = 1, 3) enddo enddo 9030 format(' bnd:',i5,' ip:',i5,6e12.6) 9031 format(' bnd:',i5,' ip:',i5,6f12.6) deallocate (ps1 ) deallocate (ps2 ) deallocate (ps3 ) deallocate (ps4 ) deallocate (au2r ) return end subroutine chi_test PHonon/PH/ch_psi_all.f900000644000700200004540000001433712053145632014213 0ustar marsamoscm! ! Copyright (C) 2001-2007 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- SUBROUTINE ch_psi_all (n, h, ah, e, ik, m) !----------------------------------------------------------------------- ! ! This routine applies the operator ( H - \epsilon S + alpha_pv P_v) ! to a vector h. The result is given in Ah. ! ! Merged with lr_ch_psi_all June 2011. This function is now used both ! in ph.x and turbo_lanczos.x ! USE kinds, ONLY : DP USE wvfct, ONLY : npwx, nbnd USE becmod, ONLY : bec_type, becp, calbec USE uspp, ONLY : nkb, vkb USE noncollin_module, ONLY : noncolin, npol USE control_ph, ONLY : alpha_pv, nbnd_occ USE eqv, ONLY : evq USE qpoint, ONLY : ikqs USE mp_global, ONLY : intra_pool_comm USE mp, ONLY : mp_sum !Needed only for TDDFPT USE control_flags, ONLY : gamma_only, tddfpt USE wavefunctions_module, ONLY : evc IMPLICIT NONE INTEGER, INTENT(IN) :: n, m, ik ! input: the dimension of h ! input: the number of bands ! input: the k point REAL(DP), INTENT(IN) :: e (m) ! input: the eigenvalue COMPLEX(DP), INTENT(IN) :: h (npwx*npol, m) complex(DP), INTENT(OUT) :: ah (npwx*npol, m) ! input: the vector ! output: the operator applied to the vector ! ! local variables ! INTEGER :: ibnd, ikq, ig ! counter on bands ! the point k+q ! counter on G vetors COMPLEX(DP), ALLOCATABLE :: ps (:,:), hpsi (:,:), spsi (:,:) ! scalar products ! the product of the Hamiltonian and h ! the product of the S matrix and h CALL start_clock ('ch_psi') ALLOCATE (ps ( nbnd , m)) ALLOCATE (hpsi( npwx*npol , m)) ALLOCATE (spsi( npwx*npol , m)) hpsi (:,:) = (0.d0, 0.d0) spsi (:,:) = (0.d0, 0.d0) ! ! compute the product of the hamiltonian with the h vector ! CALL h_psiq (npwx, n, m, h, hpsi, spsi) CALL start_clock ('last') ! ! then we compute the operator H-epsilon S ! ah=(0.d0,0.d0) DO ibnd = 1, m DO ig = 1, n ah (ig, ibnd) = hpsi (ig, ibnd) - e (ibnd) * spsi (ig, ibnd) ENDDO ENDDO IF (noncolin) THEN DO ibnd = 1, m DO ig = 1, n ah (ig+npwx,ibnd)=hpsi(ig+npwx,ibnd)-e(ibnd)*spsi(ig+npwx,ibnd) ENDDO ENDDO ENDIF IF(gamma_only) THEN CALL ch_psi_all_gamma() ELSE IF(tddfpt) THEN ikq = ik evq => evc ELSE ikq = ikqs(ik) ENDIF CALL ch_psi_all_k() ENDIF DEALLOCATE (spsi) DEALLOCATE (hpsi) DEALLOCATE (ps) IF (tddfpt) NULLIFY(evq) CALL stop_clock ('last') CALL stop_clock ('ch_psi') RETURN CONTAINS !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !K-point part !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! SUBROUTINE ch_psi_all_k() USE becmod, ONLY : becp, calbec IMPLICIT NONE ! ! Here we compute the projector in the valence band ! ps (:,:) = (0.d0, 0.d0) IF (noncolin) THEN CALL zgemm ('C', 'N', nbnd_occ (ikq) , m, npwx*npol, (1.d0, 0.d0) , evq, & npwx*npol, spsi, npwx*npol, (0.d0, 0.d0) , ps, nbnd) ELSE CALL zgemm ('C', 'N', nbnd_occ (ikq) , m, n, (1.d0, 0.d0) , evq, & npwx, spsi, npwx, (0.d0, 0.d0) , ps, nbnd) ENDIF ps (:,:) = ps(:,:) * alpha_pv #ifdef __MPI CALL mp_sum ( ps, intra_pool_comm ) #endif hpsi (:,:) = (0.d0, 0.d0) IF (noncolin) THEN CALL zgemm ('N', 'N', npwx*npol, m, nbnd_occ (ikq) , (1.d0, 0.d0) , evq, & npwx*npol, ps, nbnd, (1.d0, 0.d0) , hpsi, npwx*npol) ELSE CALL zgemm ('N', 'N', n, m, nbnd_occ (ikq) , (1.d0, 0.d0) , evq, & npwx, ps, nbnd, (1.d0, 0.d0) , hpsi, npwx) END IF spsi(:,:) = hpsi(:,:) ! ! And apply S again ! CALL calbec (n, vkb, hpsi, becp, m) CALL s_psi (npwx, n, m, hpsi, spsi) DO ibnd = 1, m DO ig = 1, n ah (ig, ibnd) = ah (ig, ibnd) + spsi (ig, ibnd) ENDDO ENDDO IF (noncolin) THEN DO ibnd = 1, m DO ig = 1, n ah (ig+npwx, ibnd) = ah (ig+npwx, ibnd) + spsi (ig+npwx, ibnd) ENDDO ENDDO END IF END SUBROUTINE ch_psi_all_k !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !gamma part !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! SUBROUTINE ch_psi_all_gamma() USE becmod, ONLY : becp, calbec USE realus, ONLY : real_space, fft_orbital_gamma, & bfft_orbital_gamma, calbec_rs_gamma, & s_psir_gamma,real_space_debug IMPLICIT NONE ps (:,:) = 0.d0 IF (noncolin) THEN CALL errore('ch_psi_all', 'non collin in gamma point not implemented',1) ELSE CALL DGEMM( 'C', 'N', nbnd, m, n, 2.D0,evc, 2*npwx*npol, spsi, 2*npwx*npol, 0.D0, ps, nbnd ) ENDIF ps (:,:) = ps(:,:) * alpha_pv #ifdef __MPI CALL mp_sum ( ps, intra_pool_comm ) #endif hpsi (:,:) = (0.d0, 0.d0) IF (noncolin) THEN CALL ZGEMM ('N', 'N', npwx*npol, m, nbnd_occ (ik) , (1.d0, 0.d0) , evc, & npwx*npol, ps, nbnd, (1.d0, 0.d0) , hpsi, npwx*npol) ELSE CALL DGEMM ('N', 'N', 2*n, m, nbnd_occ (ik) , 1.d0 , evc, & 2*npwx, ps, nbnd, 1.d0 , hpsi, 2*npwx) ENDIF spsi(:,:) = hpsi(:,:) ! ! And apply S again ! IF (real_space_debug >6 ) THEN DO ibnd=1,m,2 CALL fft_orbital_gamma(hpsi,ibnd,m) CALL calbec_rs_gamma(ibnd,m,becp%r) CALL s_psir_gamma(ibnd,m) CALL bfft_orbital_gamma(spsi,ibnd,m) ENDDO ELSE CALL calbec (n, vkb, hpsi, becp, m) CALL s_psi (npwx, n, m, hpsi, spsi) ENDIF DO ibnd = 1, m DO ig = 1, n ah (ig, ibnd) = ah (ig, ibnd) + spsi (ig, ibnd) ENDDO ENDDO IF (noncolin) THEN DO ibnd = 1, m DO ig = 1, n ah (ig+npwx, ibnd) = ah (ig+npwx, ibnd) + spsi (ig+npwx, ibnd) ENDDO ENDDO ENDIF END SUBROUTINE ch_psi_all_gamma END SUBROUTINE ch_psi_all PHonon/PH/qdipol_cryst.f900000644000700200004540000000257112053145632014627 0ustar marsamoscm! ! Copyright (C) 2009 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! subroutine qdipol_cryst() ! ! This subroutine puts the dipole of Q on the crystal basis ! USE kinds, ONLY : DP USE lsda_mod, ONLY : nspin USE uspp_param, ONLY : nh USE spin_orb, ONLY : lspinorb USE cell_base, ONLY : at USE ions_base, ONLY : nat, ityp, ntyp => nsp USE phus, ONLY : dpqq, dpqq_so IMPLICIT NONE REAL(DP) :: fact(3) COMPLEX(DP) :: fact_so(3) INTEGER :: nt, na, ih, jh, ipol, is DO nt = 1, ntyp DO ih = 1, nh (nt) DO jh = 1, nh (nt) IF (lspinorb) THEN DO is=1,nspin DO ipol=1,3 fact_so(ipol)=at(1,ipol)*dpqq_so(ih,jh,is,1,nt)+ & at(2,ipol)*dpqq_so(ih,jh,is,2,nt)+ & at(3,ipol)*dpqq_so(ih,jh,is,3,nt) ENDDO dpqq_so(ih,jh,is,:,nt)=fact_so(:) ENDDO END IF DO ipol=1,3 fact(ipol)=at(1,ipol)*dpqq(ih,jh,1,nt)+ & at(2,ipol)*dpqq(ih,jh,2,nt)+ & at(3,ipol)*dpqq(ih,jh,3,nt) ENDDO dpqq(ih,jh,:,nt)=fact(:) ENDDO ENDDO ENDDO RETURN END SUBROUTINE qdipol_cryst PHonon/PH/phq_recover.f900000644000700200004540000001503112053145632014423 0ustar marsamoscm! ! Copyright (C) 2001-2009 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine phq_recover !----------------------------------------------------------------------- ! ! This subroutine tests if a xml restart file exists with the ! information of where the code stopped and, if appropriate the ! partial dynamical matrix and the partial effective charges. ! if (rec_code>2) done_irr, comp_irr ! info on calculated irreps - overrides initialization in phq_setup. ! The xml file is in the ! directory _phprefix.phsave. The xml file contains ! where_rec a string with information of the point where the calculation ! stopped ! rec_code_read where_rec status description ! ! -1000 Nothing has been read. There is no recover file. ! -40 phq_setup Only the displacements u have been read from file ! -30 phq_init u and dyn(0) read from file ! -25 not active yet. Restart in solve_e_fpol ! -20 solve_e all previous. Stopped within solve_e. There ! should be a recover file. ! -10 solve_e2 epsilon and zstareu are available if requested. ! Stopped within solve_e2. There should be a ! recover file. ! 2 phescf all previous, raman tenson and elop tensor are ! available if required. ! 10 solve_linter all previous. Stopped within solve linter. ! There should be a recover file. ! 20 phqscf all previous dyn_rec(irr) and zstarue0(irr) are ! available. ! 30 dynmatrix all previous, dyn and zstarue are available. ! ! The logic of the phonon code recover is the following: ! The recover variable is read from input and never changed. If it is ! false it disables completely the recover. ! The control of the code is given by the arrays: ! comp_iq, done_iq : for each q point if it has to be calculated or ! if it is already available. These are calculated ! only once by check_initial_status or read from file ! by the same routine. ! comp_irr, done_irr : for each irreducible representation if it has ! to be calculated or if it is already calculated. ! The latter variables are valid only for the current ! q and are calculated in phq_setup and modified here ! if something is on the file. ! epsil, done_epsil, zeu, done_zeu, zue, done_zue, lraman, done_lraman, ! elop, done_elop ... control the electric field calculations. These are ! set by prepare_q, or read from file by phq_setup. ! ! The position where the code stopped is in the variable rec_code_read ! defined above. This variable allows to exit from a routine if the quantity ! calculated by this routine is already saved on file. ! It is the responsibility of the routine (not of the calling code) ! to known if it has to make the calculation or just exit because the ! value of rec_code_read is too high. ! ! if rec_code_read = (-25), -20, -10, 10 ! It is expected that an unformatted recover file exists. ! The following data are in the ! unformatted file and are read by ! routines solve_e (-20), solve_e2 (-10), solve_linter (10): ! iter, dr2, convt ! info on status of linear-response calculation for a given irrep. ! dvscfin ! self-consistent potential for current iteration and irrep ! if (okpaw) dbecsum ! the change of the D coefficients calculated so far. ! if (okvan) int1, int2, int3 ! arrays used with US potentials : int1 and int2 calculated in dvanqq, ! int3 calculatec in newdq (depends upon self-consistency) ! ! rec_code_read is valid only for the first q. For the following q ! it is reset to -1000 in clean_pw_ph. So the recover file allows to ! restart only the current q. However information on other q could ! be available in the directory phsave, so this routine reads the ! appropriate files and reset comp_irr and done_irr if appropriate. ! ! NB: The restart of the electron-phonon part is not available yet. ! USE kinds, ONLY : DP USE io_global, ONLY : stdout USE ph_restart, ONLY : ph_readfile USE control_ph, ONLY : epsil, rec_code_read, all_done, where_rec,& zeu, done_epsil, done_zeu, ext_recover, recover USE partial, ONLY : comp_irr, done_irr USE modes, ONLY : nirr USE ramanm, ONLY : lraman, elop, done_lraman, done_elop ! implicit none ! integer :: irr, ierr ! counter on representations ! error code logical :: exst character(len=256) :: filename ierr=0 IF (recover) THEN CALL ph_readfile('data',ierr) IF (rec_code_read==-40) THEN WRITE( stdout, '(/,4x," Modes are read from file ")') ELSEIF (rec_code_read==-20) THEN WRITE( stdout, '(/,4x," Restart in Electric Field calculation")') ELSEIF (rec_code_read==-10) then WRITE( stdout, '(/,4x," Restart in Raman calculation")') ELSEIF (rec_code_read==2) THEN WRITE( stdout, '(/,4x," Restart after Electric Field calculation")') ELSEIF (rec_code_read==10.OR.rec_code_read==20) then WRITE( stdout, '(/,4x," Restart in Phonon calculation")') ELSEIF (rec_code_read==30) then WRITE( stdout, '(/,4x," Restart after Phonon calculation")') ELSE call errore ('phq_recover', 'wrong restart data file', -1) ierr=1 ENDIF ENDIF ! ext_recover = ext_recover .AND. ierr==0 ! ! The case in which everything has been already calculated and we just ! recollect all the results must be treated in a special way (it does ! not require any initialization). ! We check here if everything has been done ! all_done=.true. DO irr = 1, nirr IF ( (comp_irr (irr) == 1) .AND. (done_irr (irr) == 0) ) all_done=.false. ENDDO IF (rec_code_read < 2) THEN IF (epsil.AND..NOT.done_epsil) all_done=.FALSE. IF (zeu.AND..NOT.done_zeu) all_done=.FALSE. IF (lraman.AND..NOT.done_lraman) all_done=.FALSE. IF (elop.AND..NOT.done_elop) all_done=.FALSE. END IF RETURN END SUBROUTINE phq_recover PHonon/PH/rotate_and_add_dyn.f900000644000700200004540000000450612053145632015715 0ustar marsamoscm! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine rotate_and_add_dyn (phi, phi2, nat, isym, s, invs, irt, & rtau, sxq) !----------------------------------------------------------------------- ! Rotates a dynamical matrix (phi) in crystal coordinates according ! to the specified symmetry operation and add the rotated matrix ! to phi2. phi is left unmodified. ! USE kinds, only : DP USE constants, ONLY : tpi implicit none ! input variables integer :: nat, isym, s (3, 3, 48), invs (48), irt (48, nat) ! number of atoms in the unit cell ! index of the symm.op. ! the symmetry operations ! index of the inverse operations ! index of the rotated atom complex(DP) :: phi (3, 3, nat, nat), phi2 (3, 3, nat, nat) ! the input dyn.mat. in crystal coordinates ! the rotated dyn.mat. in crystal coordinates real(DP) :: rtau (3, 48, nat), sxq (3) ! for eaxh atom and rotation gives the R vector !involved ! the rotated q involved in this sym.op. ! local variables integer :: na, nb, sna, snb, ism1, i, j, k, l ! counters on atoms ! indices of rotated atoms ! index of the inverse symm.op. ! generic counters real(DP) :: arg ! argument of the phase complex(DP) :: phase, work ism1 = invs (isym) do na = 1, nat do nb = 1, nat sna = irt (isym, na) snb = irt (isym, nb) arg = (sxq (1) * (rtau (1, isym, na) - rtau (1, isym, nb) ) & + sxq (2) * (rtau (2, isym, na) - rtau (2, isym, nb) ) + sxq (3) & * (rtau (3, isym, na) - rtau (3, isym, nb) ) ) * tpi phase = CMPLX(cos (arg), - sin (arg) ,kind=DP) do i = 1, 3 do j = 1, 3 work = CMPLX(0.d0, 0.d0,kind=DP) do k = 1, 3 do l = 1, 3 work = work + s (i, k, ism1) * s (j, l, ism1) * phi (k, l, na, nb) & * phase enddo enddo phi2 (i, j, sna, snb) = phi2 (i, j, sna, snb) + work enddo enddo enddo enddo ! return end subroutine rotate_and_add_dyn PHonon/PH/io_pattern.f900000644000700200004540000000346212053145632014257 0ustar marsamoscm! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !--------------------------------------------------------------------- SUBROUTINE io_pattern (nat,fildrho,nirr,npert,u,xq,directory,iflag) !--------------------------------------------------------------------- ! USE kinds, ONLY : DP USE io_global, ONLY : stdout USE dfile_autoname, ONLY : dfile_name USE io_files, ONLY : find_free_unit, prefix, tmp_dir, seqopn USE cell_base, ONLY : at IMPLICIT NONE ! ! the i/o variables first ! INTEGER :: nirr, npert(3*nat), iflag, nat COMPLEX(DP) :: u(3*nat,3*nat) REAL(DP) :: xq(3) CHARACTER (len=256),INTENT(in):: directory ! where to read/write the file CHARACTER (len=*) :: fildrho ! name of the file CHARACTER (len=256):: filname ! complete name of the file ! ! here the local variables ! INTEGER :: i,iunit LOGICAL :: exst IF (ABS(iflag).NE.1) CALL errore('io_pattern','wrong iflag',1+ABS(iflag)) iunit = find_free_unit() filname = TRIM(dfile_name(xq, at, fildrho, TRIM(directory)//prefix, (iflag>0),-1)) //".pat" CALL seqopn(iunit,filname,'formatted',exst, directory) IF (iflag.GT.0) THEN !WRITE( stdout,'(5x,"WRITING PATTERNS TO FILE ",2a)') TRIM(directory), TRIM(filname) WRITE(iunit,*) nirr WRITE(iunit,*) (npert(i),i=1,nirr) WRITE(iunit,*) u WRITE(iunit,*) xq ELSE !WRITE( *,'(5x,"READING PATTERNS FROM FILE ",2a)') TRIM(directory), TRIM(filname) READ(iunit,*) nirr READ(iunit,*) (npert(i),i=1,nirr) READ(iunit,*) u READ(iunit,*) xq END IF ! CLOSE (iunit) RETURN END SUBROUTINE io_pattern PHonon/PH/dvqpsi_us.f900000644000700200004540000001425012053145632014125 0ustar marsamoscm! ! Copyright (C) 2001-2007 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !---------------------------------------------------------------------- subroutine dvqpsi_us (ik, uact, addnlcc) !---------------------------------------------------------------------- ! ! This routine calculates dV_bare/dtau * psi for one perturbation ! with a given q. The displacements are described by a vector u. ! The result is stored in dvpsi. The routine is called for each k point ! and for each pattern u. It computes simultaneously all the bands. ! It implements Eq. B29 of PRB 64, 235118 (2001). The contribution ! of the local pseudopotential is calculated here, that of the nonlocal ! pseudopotential in dvqpsi_us_only. ! ! USE kinds, only : DP USE ions_base, ONLY : nat, ityp USE cell_base, ONLY : tpiba USE fft_base, ONLY: dfftp, dffts USE fft_interfaces, ONLY: fwfft, invfft USE gvect, ONLY : eigts1, eigts2, eigts3, mill, g, nl, & ngm USE gvecs, ONLY : ngms, doublegrid, nls USE lsda_mod, ONLY : lsda, isk USE noncollin_module, ONLY : npol use uspp_param,ONLY : upf USE wvfct, ONLY : nbnd, npw, npwx, igk USE wavefunctions_module, ONLY: evc USE nlcc_ph, ONLY : nlcc_any, drc USE eqv, ONLY : dvpsi, dmuxc, vlocq USE qpoint, ONLY : npwq, igkq, xq, eigqts, ikks implicit none ! ! The dummy variables ! integer :: ik ! input: the k point complex(DP) :: uact (3 * nat) ! input: the pattern of displacements logical :: addnlcc ! ! And the local variables ! integer :: na, mu, ikk, ig, nt, ibnd, ir, is, ip ! counter on atoms ! counter on modes ! the point k ! counter on G vectors ! the type of atom ! counter on bands ! counter on real mesh complex(DP) :: gtau, gu, fact, u1, u2, u3, gu0 complex(DP) , allocatable, target :: aux (:) complex(DP) , allocatable :: aux1 (:), aux2 (:) complex(DP) , pointer :: auxs (:) ! work space call start_clock ('dvqpsi_us') if (nlcc_any.and.addnlcc) then allocate (aux( dfftp%nnr)) if (doublegrid) then allocate (auxs(dffts%nnr)) else auxs => aux endif endif allocate (aux1(dffts%nnr)) allocate (aux2(dffts%nnr)) ! ! We start by computing the contribution of the local potential. ! The computation of the derivative of the local potential is done in ! reciprocal space while the product with the wavefunction is done in ! real space ! ikk = ikks(ik) dvpsi(:,:) = (0.d0, 0.d0) aux1(:) = (0.d0, 0.d0) do na = 1, nat fact = tpiba * (0.d0, -1.d0) * eigqts (na) mu = 3 * (na - 1) if (abs (uact (mu + 1) ) + abs (uact (mu + 2) ) + abs (uact (mu + & 3) ) .gt.1.0d-12) then nt = ityp (na) u1 = uact (mu + 1) u2 = uact (mu + 2) u3 = uact (mu + 3) gu0 = xq (1) * u1 + xq (2) * u2 + xq (3) * u3 do ig = 1, ngms gtau = eigts1 (mill(1,ig), na) * eigts2 (mill(2,ig), na) * & eigts3 (mill(3,ig), na) gu = gu0 + g (1, ig) * u1 + g (2, ig) * u2 + g (3, ig) * u3 aux1 (nls (ig) ) = aux1 (nls (ig) ) + vlocq (ig, nt) * gu * & fact * gtau enddo endif enddo ! ! add NLCC when present ! if (nlcc_any.and.addnlcc) then aux(:) = (0.d0, 0.d0) do na = 1,nat fact = tpiba*(0.d0,-1.d0)*eigqts(na) mu = 3*(na-1) if (abs(uact(mu+1))+abs(uact(mu+2)) & +abs(uact(mu+3)).gt.1.0d-12) then nt=ityp(na) u1 = uact(mu+1) u2 = uact(mu+2) u3 = uact(mu+3) gu0 = xq(1)*u1 +xq(2)*u2+xq(3)*u3 if (upf(nt)%nlcc) then do ig = 1,ngm gtau = eigts1(mill(1,ig),na)* & eigts2(mill(2,ig),na)* & eigts3(mill(3,ig),na) gu = gu0+g(1,ig)*u1+g(2,ig)*u2+g(3,ig)*u3 aux(nl(ig))=aux(nl(ig))+drc(ig,nt)*gu*fact*gtau enddo endif endif enddo CALL invfft ('Dense', aux, dfftp) if (.not.lsda) then do ir=1,dfftp%nnr aux(ir) = aux(ir) * dmuxc(ir,1,1) end do else is=isk(ikk) do ir=1,dfftp%nnr aux(ir) = aux(ir) * 0.5d0 * & (dmuxc(ir,is,1)+dmuxc(ir,is,2)) enddo endif CALL fwfft ('Dense', aux, dfftp) if (doublegrid) then auxs(:) = (0.d0, 0.d0) do ig=1,ngms auxs(nls(ig)) = aux(nl(ig)) enddo endif aux1(:) = aux1(:) + auxs(:) endif ! ! Now we compute dV_loc/dtau in real space ! CALL invfft ('Smooth', aux1, dffts) do ibnd = 1, nbnd do ip=1,npol aux2(:) = (0.d0, 0.d0) if (ip==1) then do ig = 1, npw aux2 (nls (igk (ig) ) ) = evc (ig, ibnd) enddo else do ig = 1, npw aux2 (nls (igk (ig) ) ) = evc (ig+npwx, ibnd) enddo end if ! ! This wavefunction is computed in real space ! CALL invfft ('Wave', aux2, dffts) do ir = 1, dffts%nnr aux2 (ir) = aux2 (ir) * aux1 (ir) enddo ! ! and finally dV_loc/dtau * psi is transformed in reciprocal space ! CALL fwfft ('Wave', aux2, dffts) if (ip==1) then do ig = 1, npwq dvpsi (ig, ibnd) = aux2 (nls (igkq (ig) ) ) enddo else do ig = 1, npwq dvpsi (ig+npwx, ibnd) = aux2 (nls (igkq (ig) ) ) enddo end if enddo enddo ! deallocate (aux2) deallocate (aux1) if (nlcc_any.and.addnlcc) then deallocate (aux) if (doublegrid) deallocate (auxs) endif ! ! We add the contribution of the nonlocal potential in the US form ! First a term similar to the KB case. ! Then a term due to the change of the D coefficients. ! call dvqpsi_us_only (ik, uact) call stop_clock ('dvqpsi_us') return end subroutine dvqpsi_us PHonon/PH/cgsolve_all.f900000644000700200004540000002175112053145632014406 0ustar marsamoscm! ! Copyright (C) 2001-2004 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !---------------------------------------------------------------------- subroutine cgsolve_all (h_psi, cg_psi, e, d0psi, dpsi, h_diag, & ndmx, ndim, ethr, ik, kter, conv_root, anorm, nbnd, npol) !---------------------------------------------------------------------- ! ! iterative solution of the linear system: ! ! ( h - e + Q ) * dpsi = d0psi (1) ! ! where h is a complex hermitean matrix, e is a real sca ! dpsi and d0psi are complex vectors ! ! on input: ! h_psi EXTERNAL name of a subroutine: ! h_psi(ndim,psi,psip) ! Calculates H*psi products. ! Vectors psi and psip should be dimensined ! (ndmx,nvec). nvec=1 is used! ! ! cg_psi EXTERNAL name of a subroutine: ! g_psi(ndmx,ndim,notcnv,psi,e) ! which calculates (h-e)^-1 * psi, with ! some approximation, e.g. (diag(h)-e) ! ! e real unperturbed eigenvalue. ! ! dpsi contains an estimate of the solution ! vector. ! ! d0psi contains the right hand side vector ! of the system. ! ! ndmx integer row dimension of dpsi, ecc. ! ! ndim integer actual row dimension of dpsi ! ! ethr real convergence threshold. solution ! improvement is stopped when the error in ! eq (1), defined as l.h.s. - r.h.s., becomes ! less than ethr in norm. ! ! on output: dpsi contains the refined estimate of the ! solution vector. ! ! d0psi is corrupted on exit ! ! revised (extensively) 6 Apr 1997 by A. Dal Corso & F. Mauri ! revised (to reduce memory) 29 May 2004 by S. de Gironcoli ! USE kinds, ONLY : DP USE mp_global, ONLY : intra_pool_comm USE mp, ONLY : mp_sum USE control_flags, ONLY : gamma_only USE gvect, ONLY : gstart implicit none ! ! first the I/O variables ! integer :: ndmx, & ! input: the maximum dimension of the vectors ndim, & ! input: the actual dimension of the vectors kter, & ! output: counter on iterations nbnd, & ! input: the number of bands npol, & ! input: number of components of the wavefunctions ik ! input: the k point real(DP) :: & e(nbnd), & ! input: the actual eigenvalue anorm, & ! output: the norm of the error in the solution h_diag(ndmx*npol,nbnd), & ! input: an estimate of ( H - \epsilon ) ethr ! input: the required precision complex(DP) :: & dpsi (ndmx*npol, nbnd), & ! output: the solution of the linear syst d0psi (ndmx*npol, nbnd) ! input: the known term logical :: conv_root ! output: if true the root is converged external h_psi ! input: the routine computing h_psi external cg_psi ! input: the routine computing cg_psi ! ! here the local variables ! integer, parameter :: maxter = 200 ! the maximum number of iterations integer :: iter, ibnd, lbnd ! counters on iteration, bands integer , allocatable :: conv (:) ! if 1 the root is converged complex(DP), allocatable :: g (:,:), t (:,:), h (:,:), hold (:,:) ! the gradient of psi ! the preconditioned gradient ! the delta gradient ! the conjugate gradient ! work space complex(DP) :: dcgamma, dclambda ! the ratio between rho ! step length complex(DP), external :: zdotc REAL(kind=dp), EXTERNAL :: ddot ! the scalar product real(DP), allocatable :: rho (:), rhoold (:), eu (:), a(:), c(:) ! the residue ! auxiliary for h_diag real(DP) :: kter_eff ! account the number of iterations with b ! coefficient of quadratic form ! call start_clock ('cgsolve') allocate ( g(ndmx*npol,nbnd), t(ndmx*npol,nbnd), h(ndmx*npol,nbnd), & hold(ndmx*npol ,nbnd) ) allocate (a(nbnd), c(nbnd)) allocate (conv ( nbnd)) allocate (rho(nbnd),rhoold(nbnd)) allocate (eu ( nbnd)) ! WRITE( stdout,*) g,t,h,hold kter_eff = 0.d0 do ibnd = 1, nbnd conv (ibnd) = 0 enddo g=(0.d0,0.d0) t=(0.d0,0.d0) h=(0.d0,0.d0) hold=(0.d0,0.d0) do iter = 1, maxter ! ! compute the gradient. can reuse information from previous step ! if (iter == 1) then call h_psi (ndim, dpsi, g, e, ik, nbnd) do ibnd = 1, nbnd call zaxpy (ndim, (-1.d0,0.d0), d0psi(1,ibnd), 1, g(1,ibnd), 1) enddo IF (npol==2) THEN do ibnd = 1, nbnd call zaxpy (ndim, (-1.d0,0.d0), d0psi(ndmx+1,ibnd), 1, & g(ndmx+1,ibnd), 1) enddo END IF endif ! ! compute preconditioned residual vector and convergence check ! lbnd = 0 do ibnd = 1, nbnd if (conv (ibnd) .eq.0) then lbnd = lbnd+1 call zcopy (ndmx*npol, g (1, ibnd), 1, h (1, ibnd), 1) call cg_psi(ndmx, ndim, 1, h(1,ibnd), h_diag(1,ibnd) ) IF (gamma_only) THEN rho(lbnd)=2.0d0*ddot(2*ndmx*npol,h(1,ibnd),1,g(1,ibnd),1) IF(gstart==2) THEN rho(lbnd)=rho(lbnd)-DBLE(h(1,ibnd))*DBLE(g(1,ibnd)) ENDIF ELSE rho(lbnd) = zdotc (ndmx*npol, h(1,ibnd), 1, g(1,ibnd), 1) ENDIF endif enddo kter_eff = kter_eff + DBLE (lbnd) / DBLE (nbnd) #ifdef __MPI call mp_sum( rho(1:lbnd) , intra_pool_comm ) #endif do ibnd = nbnd, 1, -1 if (conv(ibnd).eq.0) then rho(ibnd)=rho(lbnd) lbnd = lbnd -1 anorm = sqrt (rho (ibnd) ) ! write(6,*) ibnd, anorm if (anorm.lt.ethr) conv (ibnd) = 1 endif enddo ! conv_root = .true. do ibnd = 1, nbnd conv_root = conv_root.and. (conv (ibnd) .eq.1) enddo if (conv_root) goto 100 ! ! compute the step direction h. Conjugate it to previous step ! lbnd = 0 do ibnd = 1, nbnd if (conv (ibnd) .eq.0) then ! ! change sign to h ! call dscal (2 * ndmx * npol, - 1.d0, h (1, ibnd), 1) if (iter.ne.1) then dcgamma = rho (ibnd) / rhoold (ibnd) call zaxpy (ndmx*npol, dcgamma, hold (1, ibnd), 1, h (1, ibnd), 1) endif ! ! here hold is used as auxiliary vector in order to efficiently compute t = A*h ! it is later set to the current (becoming old) value of h ! lbnd = lbnd+1 call zcopy (ndmx*npol, h (1, ibnd), 1, hold (1, lbnd), 1) eu (lbnd) = e (ibnd) endif enddo ! ! compute t = A*h ! call h_psi (ndim, hold, t, eu, ik, lbnd) ! ! compute the coefficients a and c for the line minimization ! compute step length lambda lbnd=0 do ibnd = 1, nbnd if (conv (ibnd) .eq.0) then lbnd=lbnd+1 IF (gamma_only) THEN a(lbnd) = 2.0d0*ddot(2*ndmx*npol,h(1,ibnd),1,g(1,ibnd),1) c(lbnd) = 2.0d0*ddot(2*ndmx*npol,h(1,ibnd),1,t(1,lbnd),1) IF (gstart == 2) THEN a(lbnd)=a(lbnd)-DBLE(h(1,ibnd))*DBLE(g(1,ibnd)) c(lbnd)=c(lbnd)-DBLE(h(1,ibnd))*DBLE(t(1,lbnd)) ENDIF ELSE a(lbnd) = zdotc (ndmx*npol, h(1,ibnd), 1, g(1,ibnd), 1) c(lbnd) = zdotc (ndmx*npol, h(1,ibnd), 1, t(1,lbnd), 1) ENDIF end if end do #ifdef __MPI call mp_sum( a(1:lbnd), intra_pool_comm ) call mp_sum( c(1:lbnd), intra_pool_comm ) #endif lbnd=0 do ibnd = 1, nbnd if (conv (ibnd) .eq.0) then lbnd=lbnd+1 dclambda = CMPLX( - a(lbnd) / c(lbnd), 0.d0,kind=DP) ! ! move to new position ! call zaxpy (ndmx*npol, dclambda, h(1,ibnd), 1, dpsi(1,ibnd), 1) ! ! update to get the gradient ! !g=g+lam call zaxpy (ndmx*npol, dclambda, t(1,lbnd), 1, g(1,ibnd), 1) ! ! save current (now old) h and rho for later use ! call zcopy (ndmx*npol, h(1,ibnd), 1, hold(1,ibnd), 1) rhoold (ibnd) = rho (ibnd) endif enddo enddo 100 continue kter = kter_eff deallocate (eu) deallocate (rho, rhoold) deallocate (conv) deallocate (a,c) deallocate (g, t, h, hold) call stop_clock ('cgsolve') return end subroutine cgsolve_all PHonon/PH/dv_of_drho.f900000644000700200004540000001127212053145632014222 0ustar marsamoscm! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine dv_of_drho (mode, dvscf, add_nlcc) !----------------------------------------------------------------------- ! ! This routine computes the change of the self consistent potential ! due to the perturbation. ! USE kinds, ONLY : DP USE constants, ONLY : e2, fpi USE fft_base, ONLY: dfftp USE fft_interfaces, ONLY: fwfft, invfft USE gvect, ONLY : nl, ngm, g,nlm USE cell_base, ONLY : alat, tpiba2 USE noncollin_module, ONLY : nspin_lsda, nspin_mag, nspin_gga USE funct, ONLY : dft_is_gradient USE scf, ONLY : rho, rho_core USE eqv, ONLY : dmuxc USE nlcc_ph, ONLY : nlcc_any USE qpoint, ONLY : xq USE gc_ph, ONLY : grho, dvxc_rr, dvxc_sr, dvxc_ss, dvxc_s USE control_ph, ONLY : lrpa USE control_flags, only : gamma_only !OBM: gamma_only is disregarded for phonon calculations, TDDFPT purposes only implicit none integer :: mode ! input: the mode to do complex(DP), intent(inout):: dvscf (dfftp%nnr, nspin_mag) ! input: the change of the charge, ! output: change of the potential logical :: add_nlcc ! input: if true add core charge integer :: ir, is, is1, ig ! counter on r vectors ! counter on spin polarizations ! counter on g vectors real(DP) :: qg2, fac ! the modulus of (q+G)^2 ! the structure factor complex(DP), allocatable :: dvaux (:,:), drhoc (:) ! the change of the core charge complex(DP), allocatable :: dvhart (:,:) !required in gamma_only call start_clock ('dv_of_drho') allocate (dvaux( dfftp%nnr, nspin_mag)) dvaux (:,:) = (0.d0, 0.d0) if (add_nlcc) allocate (drhoc( dfftp%nnr)) ! ! the exchange-correlation contribution is computed in real space ! if (lrpa) goto 111 fac = 1.d0 / DBLE (nspin_lsda) if (nlcc_any.and.add_nlcc) then if (mode > 0) call addcore (mode, drhoc) do is = 1, nspin_lsda rho%of_r(:, is) = rho%of_r(:, is) + fac * rho_core (:) dvscf(:, is) = dvscf(:, is) + fac * drhoc (:) enddo endif do is = 1, nspin_mag do is1 = 1, nspin_mag do ir = 1, dfftp%nnr dvaux(ir,is) = dvaux(ir,is) + dmuxc(ir,is,is1) * dvscf(ir,is1) enddo enddo enddo ! ! add gradient correction to xc, NB: if nlcc is true we need to add here ! its contribution. grho contains already the core charge ! if ( dft_is_gradient() ) call dgradcorr & (rho%of_r, grho, dvxc_rr, dvxc_sr, dvxc_ss, dvxc_s, xq, & dvscf, dfftp%nnr, nspin_mag, nspin_gga, nl, ngm, g, alat, dvaux) if (nlcc_any.and.add_nlcc) then do is = 1, nspin_lsda rho%of_r(:, is) = rho%of_r(:, is) - fac * rho_core (:) dvscf(:, is) = dvscf(:, is) - fac * drhoc (:) enddo endif 111 continue ! ! copy the total (up+down) delta rho in dvscf(*,1) and go to G-space ! if (nspin_mag == 2) then dvscf(:,1) = dvscf(:,1) + dvscf(:,2) end if ! CALL fwfft ('Dense', dvscf(:,1), dfftp) ! ! hartree contribution is computed in reciprocal space ! if (gamma_only) then allocate(dvhart(dfftp%nnr,nspin_mag)) dvhart(:,:) = (0.d0,0.d0) do is = 1, nspin_lsda do ig = 1, ngm qg2 = (g(1,ig)+xq(1))**2 + (g(2,ig)+xq(2))**2 + (g(3,ig)+xq(3))**2 if (qg2 > 1.d-8) then dvhart(nl(ig),is) = e2 * fpi * dvscf(nl(ig),1) / (tpiba2 * qg2) dvhart(nlm(ig),is)=conjg(dvhart(nl(ig),is)) endif enddo ! ! and transformed back to real space ! CALL invfft ('Dense', dvhart (:, is), dfftp) enddo ! ! at the end the two contributes are added dvscf = dvaux + dvhart !OBM : Again not totally convinced about this trimming. !dvscf (:,:) = cmplx(DBLE(dvscf(:,:)),0.0d0,dp) deallocate(dvhart) else do is = 1, nspin_lsda CALL fwfft ('Dense', dvaux (:, is), dfftp) do ig = 1, ngm qg2 = (g(1,ig)+xq(1))**2 + (g(2,ig)+xq(2))**2 + (g(3,ig)+xq(3))**2 if (qg2 > 1.d-8) then dvaux(nl(ig),is) = dvaux(nl(ig),is) + & e2 * fpi * dvscf(nl(ig),1) / (tpiba2 * qg2) endif enddo ! ! and transformed back to real space ! CALL invfft ('Dense', dvaux (:, is), dfftp) enddo ! ! at the end the two contributes are added dvscf (:,:) = dvaux (:,:) endif ! if (add_nlcc) deallocate (drhoc) deallocate (dvaux) call stop_clock ('dv_of_drho') return end subroutine dv_of_drho PHonon/PH/clinear.f900000644000700200004540000001246712053145632013535 0ustar marsamoscm SUBROUTINE clinear(nk1,nk2,nk3,nti,ntj,ntk,point,noint) USE kinds, ONLY : DP implicit none integer :: ll,iold,jold,kold,jnew,knew,istep,jstep,kstep integer :: ik1,ik2,ij1,ij2,ii1,ii2,nk1,nk2,nk3,ntk,ntj,nti integer :: npr,nkr integer :: np1, np2, np3 complex(DP) :: point(*), noint(*) ! nk1=nk2=nk3=32 --> 32768 ! np1=np2=np3=96 --> 884736 nkr = nk1*nk2*nk3 IF (nti==1.AND.ntj==1.AND.ntk==1) THEN noint(1:nkr)=point(1:nkr) RETURN ENDIF np1=nk1*nti np2=nk2*ntj np3=nk3*ntk npr = np1*np2*np3 nkr = nk1*nk2*nk3 ll = 0 iold = 1 jold = 1 do kold = 1,nk3-1 ik1 = kold ik2 = kold+1 do kstep = 0,ntk-1 ll = ll+1 noint(ll) = point(ik1) + (point(ik2)-point(ik1))/ntk*kstep enddo !kstep enddo !kold ik1 = nk3 ik2 = 1 do kstep = 0,ntk-1 ll=ll+1 noint(ll) = point(ik1) + (point(ik2)-point(ik1))/ntk*kstep enddo do jold = 2,nk2 ll=ll+np3*(ntj-1) do kold = 1,nk3-1 ik1 = nk3*(jold-1) + kold ik2 = nk3*(jold-1) + kold+1 do kstep = 0,ntk-1 ll = ll+1 noint(ll) = point(ik1) + (point(ik2)-point(ik1))/ntk*kstep enddo !kstep enddo !kold ik1 = jold*nk3 ik2 = (jold-1)*nk3 + 1 do kstep = 0,ntk-1 ll = ll+1 noint(ll) = point(ik1) + (point(ik2)-point(ik1))/ntk*kstep enddo ll=ll-np3*ntj do jstep=1,ntj-1 do knew=1,np3 ll = ll+1 ij1 = (jold-2)*np3*ntj + knew ij2 = (jold-1)*np3*ntj + knew noint(ll) = noint(ij1) + (noint(ij2)-noint(ij1))/ntj*jstep enddo !knew enddo !jstep ll=ll+np3 enddo !jold do jstep=1,ntj-1 do knew=1,np3 ll = ll+1 ij1 = (nk2-1)*np3*ntj + knew ij2 = knew noint(ll) = noint(ij1) + (noint(ij2)-noint(ij1))/ntj*jstep enddo !knew enddo !jstep ll=ll+(nti-1)*np2*np3 do iold = 2,nk1 jold = 1 do kold = 1,nk3-1 ik1 = (iold-1)*nk2*nk3 + kold ik2 = (iold-1)*nk2*nk3 + kold+1 do kstep = 0,ntk-1 ll = ll+1 noint(ll) = point(ik1) + (point(ik2)-point(ik1))/ntk*kstep enddo !kstep enddo !kold ik1 = (iold-1)*nk2*nk3 + nk3 ik2 = (iold-1)*nk2*nk3 + 1 do kstep = 0,ntk-1 ll=ll+1 noint(ll) = point(ik1) + (point(ik2)-point(ik1))/ntk*kstep enddo do jold = 2,nk2 ll=ll+np3*(ntj-1) do kold = 1,nk3-1 ik1 = (iold-1)*nk3*nk2 + nk3*(jold-1) + kold ik2 = (iold-1)*nk3*nk2 + nk3*(jold-1) + kold+1 do kstep = 0,ntk-1 ll = ll+1 noint(ll) = point(ik1) + (point(ik2)-point(ik1))/ntk*kstep enddo !kstep enddo !kold ik1 = (iold-1)*nk2*nk3 + jold*nk3 ik2 = (iold-1)*nk2*nk3 + (jold-1)*nk3 + 1 do kstep = 0,ntk-1 ll = ll+1 noint(ll) = point(ik1) + (point(ik2)-point(ik1))/ntk*kstep enddo ll=ll-np3*ntj do jstep=1,ntj-1 do knew=1,np3 ll = ll+1 ij1 = (iold-1)*np2*np3*nti + (jold-2)*np3*ntj + knew ij2 = (iold-1)*np2*np3*nti + (jold-1)*np3*ntj + knew noint(ll) = noint(ij1) + (noint(ij2)-noint(ij1))/ntj*jstep enddo !knew enddo !jstep ll=ll+np3 enddo !jold do jstep=1,ntj-1 do knew=1,np3 ll = ll+1 ij1 = (iold-1)*np2*np3*nti + (nk2-1)*np3*ntj + knew ij2 = (iold-1)*np2*np3*nti + knew noint(ll) = noint(ij1) + (noint(ij2)-noint(ij1))/ntj*jstep enddo !knew enddo !jstep ll=ll-nti*np2*np3 do istep=1,nti-1 do jnew=1,np2 do knew=1,np3 ll = ll+1 ii1 = (iold-2)*np2*np3*nti + (jnew-1)*np3 + knew ii2 = (iold-1)*np2*np3*nti + (jnew-1)*np3 + knew noint(ll) = noint(ii1) + (noint(ii2)-noint(ii1))/nti*istep enddo !knew enddo !jnew enddo !istep ll=ll+nti*np2*np3 enddo !iold ll = ll - (nti-1)*np2*np3 do istep=1,nti-1 do jnew=1,np2 do knew=1,np3 ll = ll+1 ii1 = (nk1-1)*np2*np3*nti + (jnew-1)*np3 + knew ii2 = (jnew-1)*np3 + knew noint(ll) = noint(ii1) + (noint(ii2)-noint(ii1))/nti*istep enddo !knew enddo !jnew enddo !istep RETURN END SUBROUTINE clinear PHonon/PH/initialize_ph.f900000644000700200004540000000334112053145632014737 0ustar marsamoscm! ! Copyright (C) 2009 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- SUBROUTINE initialize_ph() !----------------------------------------------------------------------- ! ! This is a driver to the phonon initialization routines. ! USE klist, ONLY : nks USE qpoint, ONLY : nksq, ikks, ikqs USE control_ph, ONLY : lgamma USE ph_restart, ONLY : ph_writefile ! IMPLICIT NONE INTEGER :: ik ! ! ... nksq is the number of k-points, NOT including k+q points ! IF ( lgamma ) THEN ! nksq = nks ALLOCATE(ikks(nksq), ikqs(nksq)) DO ik=1,nksq ikks(ik) = ik ikqs(ik) = ik ENDDO ! ELSE ! nksq = nks / 2 ALLOCATE(ikks(nksq), ikqs(nksq)) DO ik=1,nksq ikks(ik) = 2 * ik - 1 ikqs(ik) = 2 * ik ENDDO ! END IF ! ! Save again the status of the run because now the bands have been ! calculated ! CALL ph_writefile('init',0) ! ! Allocate the phonon variables ! CALL allocate_phq() ! ! Set the main control variable of the phonon code ! CALL phq_setup() ! ! Recover the status if available ! CALL phq_recover() ! ! Output summary of the main variables of the phonon code ! CALL phq_summary() ! ! Open the files of the phonon code ! CALL openfilq() ! ! Initialize all quantities which do not depend on the ! linear response to the perturbation ! CALL phq_init() ! CALL print_clock( 'PHONON' ) ! RETURN END SUBROUTINE initialize_ph PHonon/PH/add_zstar_ue_us.f900000644000700200004540000000750712053145632015272 0ustar marsamoscm! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !-------------------------------------------------------- subroutine add_zstar_ue_us(imode0,npe) !----------===============------------------------------- ! add the contribution of the modes imode0+1 -> imode+npe ! to the effective charges Z(Us,E) (Us=scf,E=bare) ! ! This subroutine is just for the USPP case ! ! trans =.true. is needed for this calculation to be meaningful ! USE kinds, ONLY : DP USE klist, ONLY : xk, wk USE uspp, ONLY : nkb, vkb USE wvfct, ONLY : npwx, npw, nbnd, igk USE noncollin_module, ONLY : npol USE wavefunctions_module, ONLY : evc USE io_files, ONLY: iunigk USE qpoint, ONLY : npwq, nksq USE efield_mod, ONLY: zstarue0_rec USE control_ph, ONLY : nbnd_occ USE eqv, ONLY : dpsi, dvpsi USE modes, ONLY : u USE units_ph, ONLY : iucom, lrcom, iuwfc, lrwfc USE mp_global, ONLY: intra_pool_comm USE mp, ONLY: mp_sum implicit none integer, intent(in) :: imode0, npe integer :: ik, jpol, nrec, mode, ipert, ibnd, jbnd, i,j real(DP) :: weight complex(DP), allocatable :: pdsp(:,:) complex(DP), allocatable :: dvkb(:,:,:) ! auxiliary space for call start_clock('add_zstar_us') ! call compute_qdipol(dpqq) allocate (pdsp(nbnd,nbnd)) allocate (dvkb(npwx,nkb,3)) if (nksq.gt.1) rewind (iunigk) do ik = 1, nksq if (nksq.gt.1) read (iunigk) npw, igk npwq = npw weight = wk (ik) if (nksq.gt.1) call davcio (evc, lrwfc, iuwfc, ik, - 1) call init_us_2 (npw, igk, xk (1, ik), vkb) call dvkb3(ik,dvkb) do ipert = 1, npe mode = imode0 + ipert do jpol = 1, 3 dvpsi = (0.d0,0.d0) ! ! read/compute the Commutator with the additional term call dvpsi_e(ik,jpol) ! ! Calculate the matrix elements ! Note: we need becp1 ! pdsp = (0.d0,0.d0) call psidspsi (ik, u (1, mode), pdsp ) #ifdef __MPI call mp_sum(pdsp, intra_pool_comm ) #endif ! ! add the term of the double summation ! do ibnd = 1, nbnd_occ(ik) do jbnd = 1, nbnd_occ(ik) zstarue0_rec(mode,jpol)=zstarue0_rec(mode,jpol) + & weight * & dot_product(evc(1:npwx*npol,ibnd), & dvpsi(1:npwx*npol,jbnd))*pdsp(jbnd,ibnd) enddo enddo dvpsi = (0.d0,0.d0) dpsi = (0.d0,0.d0) ! ! For the last part, we read the commutator from disc, ! but this time we calculate ! dS/du P_c [H-eS]|psi> + (dK(r)/du - dS/du)r|psi> ! ! first we read P_c [H-eS]|psi> and store it in dpsi ! nrec = (jpol - 1) * nksq + ik call davcio (dpsi, lrcom, iucom, nrec, -1) ! ! Apply the matrix dS/du, the result is stored in dvpsi ! call add_for_charges(ik, u(1,mode)) ! ! Add (dK(r)/du - dS/du) r | psi> ! call add_dkmds(ik, u(1,mode),jpol, dvkb) ! ! And calculate finally the scalar product ! do ibnd = 1, nbnd_occ(ik) zstarue0_rec(mode,jpol)=zstarue0_rec(mode,jpol) - weight * & dot_product(evc(1:npwx*npol,ibnd),dvpsi(1:npwx*npol,ibnd)) enddo enddo enddo enddo deallocate(dvkb) deallocate(pdsp) call stop_clock('add_zstar_us') return end subroutine add_zstar_ue_us PHonon/PH/symdyn_munu.f900000644000700200004540000000562312053145632014503 0ustar marsamoscm! ! Copyright (C) 2001-2012 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine symdyn_munu_new (dyn, u, xq, s, invs, rtau, irt, at, & bg, nsymq, nat, irotmq, minus_q) !----------------------------------------------------------------------- ! ! This routine symmetrize the dynamical matrix written in the basis ! of the modes ! ! USE kinds, only : DP implicit none integer :: nat, s (3, 3, 48), irt (48, nat), invs (48), & nsymq, irotmq ! input: the number of atoms ! input: the symmetry matrices ! input: the rotated of each atom ! input: the small group of q ! input: the inverse of each matrix ! input: the order of the small gro ! input: the symmetry q -> -q+G real(DP) :: xq (3), rtau (3, 48, nat), at (3, 3), bg (3, 3) ! input: the coordinates of q ! input: the R associated at each r ! input: direct lattice vectors ! input: reciprocal lattice vectors logical :: minus_q ! input: if true symmetry sends q-> complex(DP) :: dyn (3 * nat, 3 * nat), u (3 * nat, 3 * nat) ! inp/out: matrix to symmetrize ! input: the patterns integer :: i, j, icart, jcart, na, nb, mu, nu ! counter on modes ! counter on modes ! counter on cartesian coordinates ! counter on cartesian coordinates ! counter on atoms ! counter on atoms ! counter on modes ! counter on modes complex(DP) :: work, phi (3, 3, nat, nat) ! auxiliary variable ! the dynamical matrix ! ! First we transform in the cartesian coordinates ! do i = 1, 3 * nat na = (i - 1) / 3 + 1 icart = i - 3 * (na - 1) do j = 1, 3 * nat nb = (j - 1) / 3 + 1 jcart = j - 3 * (nb - 1) work = (0.d0, 0.d0) do mu = 1, 3 * nat do nu = 1, 3 * nat work = work + u (i, mu) * dyn (mu, nu) * CONJG(u (j, nu) ) enddo enddo phi (icart, jcart, na, nb) = work enddo enddo ! ! Then we transform to the crystal axis ! do na = 1, nat do nb = 1, nat call trntnsc (phi (1, 1, na, nb), at, bg, - 1) enddo enddo ! ! And we symmetrize in this basis ! call symdynph_gq_new (xq, phi, s, invs, rtau, irt, nsymq, nat, & irotmq, minus_q) ! ! Back to cartesian coordinates ! do na = 1, nat do nb = 1, nat call trntnsc (phi (1, 1, na, nb), at, bg, + 1) enddo enddo ! ! rewrite the dynamical matrix on the array dyn with dimension 3nat x 3 ! do i = 1, 3 * nat na = (i - 1) / 3 + 1 icart = i - 3 * (na - 1) do j = 1, 3 * nat nb = (j - 1) / 3 + 1 jcart = j - 3 * (nb - 1) dyn (i, j) = phi (icart, jcart, na, nb) enddo enddo return end subroutine symdyn_munu_new PHonon/PH/q2qstar_ph.f900000644000700200004540000001223512053145632014175 0ustar marsamoscm! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine q2qstar_ph (dyn, at, bg, nat, nsym, s, invs, irt, rtau, & nq, sxq, isq, imq, iudyn) !----------------------------------------------------------------------- ! Generates the dynamical matrices for the star of q and writes them on ! disk for later use. ! If there is a symmetry operation such that q -> -q +G then imposes on ! dynamical matrix those conditions related to time reversal symmetry. ! USE kinds, only : DP USE io_dyn_mat, only : write_dyn_mat USE control_ph, only : xmldyn implicit none ! input variables integer :: nat, nsym, s (3, 3, 48), invs (48), irt (48, nat), & nq, isq (48), imq, iudyn ! number of atoms in the unit cell ! number of symmetry operations ! the symmetry operations ! index of the inverse operations ! index of the rotated atom ! degeneracy of the star of q ! symmetry op. giving the rotated q ! index of -q in the star (0 if non present) ! unit number complex(DP) :: dyn (3 * nat, 3 * nat) ! the input dynamical matrix. if imq.ne.0 the ! output matrix is symmetrized w.r.t. time-reversal real(DP) :: at (3, 3), bg (3, 3), rtau (3, 48, nat), sxq (3, 48) ! direct lattice vectors ! reciprocal lattice vectors ! for each atom and rotation gives the R vector involved ! list of q in the star ! ! local variables integer :: na, nb, iq, nsq, isym, icar, jcar, i, j, counter ! counters ! nsq: number of sym.op. giving each q in the list complex(DP) :: phi (3, 3, nat, nat), phi2 (3, 3, nat, nat) ! work space counter=0 ! ! Sets number of symmetry operations giving each q in the list ! nsq = nsym / nq if (nsq * nq /= nsym) call errore ('q2star_ph', 'wrong degeneracy', 1) ! ! Writes dyn.mat. dyn(3*nat,3*nat) on the 4-index array phi(3,3,nat,nta) ! do i = 1, 3 * nat na = (i - 1) / 3 + 1 icar = i - 3 * (na - 1) do j = 1, 3 * nat nb = (j - 1) / 3 + 1 jcar = j - 3 * (nb - 1) phi (icar, jcar, na, nb) = dyn (i, j) enddo enddo ! ! Go to crystal coordinates ! do na = 1, nat do nb = 1, nat call trntnsc (phi (1, 1, na, nb), at, bg, - 1) enddo enddo ! ! If -q is in the list impose first of all the conditions coming from ! time reversal symmetry ! if (imq /= 0) then phi2 (:,:,:,:) = (0.d0, 0.d0) isym = 1 do while (isq (isym) /= imq) isym = isym + 1 enddo call rotate_and_add_dyn (phi, phi2, nat, isym, s, invs, irt, & rtau, sxq (1, imq) ) do na = 1, nat do nb = 1, nat do i = 1, 3 do j = 1, 3 phi (i, j, na, nb) = 0.5d0 * (phi (i, j, na, nb) + & CONJG(phi2(i, j, na, nb) ) ) enddo enddo enddo enddo phi2 (:,:,:,:) = phi (:,:,:,:) ! ! Back to cartesian coordinates ! do na = 1, nat do nb = 1, nat call trntnsc (phi2 (1, 1, na, nb), at, bg, + 1) enddo enddo ! ! Saves 4-index array phi(3,3,nat,nta) on the dyn.mat. dyn(3*nat,3*nat) ! do i = 1, 3 * nat na = (i - 1) / 3 + 1 icar = i - 3 * (na - 1) do j = 1, 3 * nat nb = (j - 1) / 3 + 1 jcar = j - 3 * (nb - 1) dyn (i, j) = phi2 (icar, jcar, na, nb) enddo enddo endif ! ! For each q of the star rotates phi with the appropriate sym.op. -> phi ! do iq = 1, nq phi2 (:,:,:,:) = (0.d0, 0.d0) do isym = 1, nsym if (isq (isym) == iq) then call rotate_and_add_dyn (phi, phi2, nat, isym, s, invs, irt, & rtau, sxq (1, iq) ) endif enddo phi2 (:,:,:,:) = phi2 (:,:,:,:) / DBLE (nsq) ! ! Back to cartesian coordinates ! do na = 1, nat do nb = 1, nat call trntnsc (phi2 (1, 1, na, nb), at, bg, + 1) enddo enddo ! ! Writes the dynamical matrix in cartesian coordinates on file ! counter=counter+1 IF (xmldyn) THEN call write_dyn_mat(nat, counter, sxq(1,iq), phi2) ELSE call write_dyn_on_file (sxq (1, iq), phi2, nat, iudyn) ENDIF if (imq == 0) then ! ! if -q is not in the star recovers its matrix by time reversal ! do na = 1, nat do nb = 1, nat do i = 1, 3 do j = 1, 3 phi2 (i, j, na, nb) = CONJG(phi2 (i, j, na, nb) ) enddo enddo enddo enddo ! ! and writes it (changing temporarily sign to q) ! sxq (:, iq) = - sxq (:, iq) counter=counter+1 IF (xmldyn) THEN call write_dyn_mat(nat, counter, sxq(1,iq), phi2) ELSE call write_dyn_on_file (sxq (1, iq), phi2, nat, iudyn) ENDIF sxq (:, iq) = - sxq (:, iq) endif enddo ! return end subroutine q2qstar_ph PHonon/PH/addnlcc.f900000644000700200004540000000744512053145632013510 0ustar marsamoscm! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! subroutine addnlcc (imode0, drhoscf, npe) ! ! This routine adds a contribution to the dynamical matrix due ! to the NLCC ! USE kinds, only : DP USE ions_base, ONLY : nat use funct, only : dft_is_gradient USE cell_base, ONLY : omega, alat use scf, only : rho, rho_core USE gvect, ONLY : g, ngm, nl USE fft_base, ONLY : dfftp USE noncollin_module, ONLY : nspin_lsda, nspin_gga, nspin_mag USE dynmat, ONLY : dyn, dyn_rec USE modes, ONLY : nirr, npert USE gc_ph, ONLY: grho, dvxc_rr, dvxc_sr, dvxc_ss, dvxc_s USE eqv, ONLY : dmuxc USE nlcc_ph, ONLY : nlcc_any USE qpoint, ONLY : xq USE mp_global, ONLY: intra_pool_comm USE mp, ONLY: mp_sum implicit none integer :: imode0, npe ! input: the starting mode ! input: the number of perturbations ! input: the change of density due to perturbation complex(DP) :: drhoscf (dfftp%nnr, nspin_mag, npe) integer :: nrtot, ipert, jpert, is, is1, irr, ir, mode, mode1 ! the total number of points ! counter on perturbations ! counter on spin ! counter on representations ! counter on real space points ! counter on modes complex(DP) :: dyn1 (3 * nat, 3 * nat) ! auxiliary dynamical matrix complex(DP), allocatable :: drhoc (:), dvaux (:,:) ! the change of the core ! the change of the potential real(DP) :: fac ! auxiliary factor complex(DP), external :: zdotc ! the scalar product function if (.not.nlcc_any) return allocate (drhoc( dfftp%nnr)) allocate (dvaux( dfftp%nnr, nspin_mag)) dyn1 (:,:) = (0.d0, 0.d0) ! ! compute the exchange and correlation potential for this mode ! nrtot = dfftp%nr1 * dfftp%nr2 * dfftp%nr3 fac = 1.d0 / DBLE (nspin_lsda) ! ! add core charge to the density ! DO is=1,nspin_lsda rho%of_r(:,is) = rho%of_r(:,is) + fac * rho_core(:) ENDDO ! ! Compute the change of xc potential due to the perturbation ! do ipert = 1, npe mode = imode0 + ipert dvaux (:,:) = (0.d0, 0.d0) call addcore (mode, drhoc) do is = 1, nspin_lsda call daxpy (2 * dfftp%nnr, fac, drhoc, 1, drhoscf (1, is, ipert), 1) enddo do is = 1, nspin_lsda do is1 = 1, nspin_mag do ir = 1, dfftp%nnr dvaux (ir, is) = dvaux (ir, is) + dmuxc (ir, is, is1) * & drhoscf ( ir, is1, ipert) enddo enddo enddo ! ! add gradient correction to xc, NB: if nlcc is true we need to add here ! its contribution. grho contains already the core charge ! if ( dft_is_gradient() ) & call dgradcorr (rho%of_r, grho, dvxc_rr, dvxc_sr, dvxc_ss, dvxc_s, xq, & drhoscf (1, 1, ipert), dfftp%nnr, nspin_mag, nspin_gga, nl, ngm, g, alat,& dvaux) do is = 1, nspin_lsda call daxpy (2 * dfftp%nnr, - fac, drhoc, 1, drhoscf (1, is, ipert), 1) enddo mode1 = 0 do irr = 1, nirr do jpert = 1, npert (irr) mode1 = mode1 + 1 call addcore (mode1, drhoc) do is = 1, nspin_lsda dyn1 (mode, mode1) = dyn1 (mode, mode1) + & zdotc (dfftp%nnr, dvaux (1, is), 1, drhoc, 1) * & omega * fac / DBLE (nrtot) enddo enddo enddo enddo DO is=1,nspin_lsda rho%of_r(:,is) = rho%of_r(:,is) - fac * rho_core(:) ENDDO #ifdef __MPI ! ! collect contributions from all r/G points. ! call mp_sum ( dyn1, intra_pool_comm ) #endif dyn (:,:) = dyn(:,:) + dyn1(:,:) dyn_rec(:,:)=dyn_rec(:,:)+dyn1(:,:) deallocate (dvaux) deallocate (drhoc) return end subroutine addnlcc PHonon/PH/find_irrep.f900000644000700200004540000000367412053145632014241 0ustar marsamoscm! ! Copyright (C) 2008-2012 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- SUBROUTINE find_irrep() !--------------------------------------------------------------------- ! ! Computes the variables needed to pass to the pattern representation ! u the patterns ! nirr the number of irreducible representation ! npert the dimension of each irreducible representation ! ! USE kinds, ONLY : DP USE ions_base, ONLY : nat USE symm_base, ONLY : nsym USE control_ph, ONLY : lgamma_gamma USE modes, ONLY : u, npert, nirr USE qpoint, ONLY : xq USE control_flags, ONLY : modenum IMPLICIT NONE REAL(DP) :: w2(3*nat) IF (nsym > 1.AND..NOT.lgamma_gamma.AND.modenum==0) THEN CALL set_irr_new (xq, u, npert, nirr, w2) ELSE CALL set_irr_nosym_new (u, npert, nirr) ENDIF RETURN END SUBROUTINE find_irrep !----------------------------------------------------------------------- SUBROUTINE find_irrep_sym() !----------------------------------------------------------------------- ! ! Computes the variables needed to symmetrize in the pattern representation ! t the matrices of the small group of q on the pattern basis ! tmq the matrix of the symmetry which sends q -> -q + G ! ! USE kinds, ONLY : DP USE control_ph, ONLY : lgamma_gamma USE symm_base, ONLY : nsym USE modes, ONLY : npertx, npert, nirr, t, tmq IMPLICIT NONE INTEGER :: irr ! counters IF (lgamma_gamma) RETURN npertx = 0 DO irr = 1, nirr npertx = max (npertx, npert (irr) ) ENDDO CALL allocate_pert() CALL set_irr_sym_new (t, tmq, npertx ) RETURN END SUBROUTINE find_irrep_sym PHonon/PH/prepare_q.f900000644000700200004540000001252612053145632014072 0ustar marsamoscm! ! Copyright (C) 2009 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- SUBROUTINE prepare_q(auxdyn, do_band, do_iq, setup_pw, iq) !----------------------------------------------------------------------- ! ! This routine prepares a few variables that are needed to control ! the phonon run after the q point has been decided, but before ! doing the band calculation. In particular if ldisp=true it sets: ! xq : the q point for the phonon calculation ! fildyn : the name of the dynamical matrix ! lgamma : if this is a gamma point calculation ! epsil and zue : if epsil and zue need to be calculated ! In all cases it sets: ! current_iq : the current q point ! do_iq : if .true. q point has to be calculated ! setup_pw : if .true. the pw_setup has to be run ! do_band : if .true. the bands need to be calculated before phonon ! USE control_flags, ONLY : modenum USE io_global, ONLY : stdout, ionode USE klist, ONLY : lgauss USE qpoint, ONLY : xq USE disp, ONLY : x_q, done_iq, rep_iq, done_rep_iq, comp_iq USE control_ph, ONLY : ldisp, lgamma, epsil, trans, zue, zeu, & start_irr, last_irr, current_iq, newgrid, & done_bands, tmp_dir_ph, tmp_dir_phq, lqdir USE io_files, ONLY : prefix USE ramanm, ONLY : lraman, elop USE freq_ph, ONLY : fpol USE output, ONLY : fildyn, fildvscf USE ph_restart, ONLY : ph_writefile USE el_phon, ONLY : elph_mat, wan_index_dyn, auxdvscf ! IMPLICIT NONE ! INTEGER, INTENT(IN) :: iq LOGICAL, INTENT(OUT) :: do_band, do_iq, setup_pw CHARACTER (LEN=256), INTENT(IN) :: auxdyn CHARACTER (LEN=6), EXTERNAL :: int_to_char INTEGER :: irr ! do_iq=.TRUE. ! ! Case 1) This q point is not calculated because not requested in this run ! IF ( comp_iq(iq)==0 ) THEN do_iq=.FALSE. RETURN ENDIF ! WRITE( stdout, '(/,5X,"Calculation of q = ",3F12.7)') x_q(:,iq) ! ! Case 2) This q point is not calculated because it has too few ! representation and the starting representation is larger ! than the number of available representations ! IF (start_irr>rep_iq(iq)) THEN WRITE(6,'(5x,"Exiting... start_irr,",i4,& & " > number of representations,",i4 )') & start_irr, rep_iq(iq) do_iq=.FALSE. RETURN ENDIF ! current_iq = iq ! tmp_dir_phq=tmp_dir_ph ! IF ( ldisp ) THEN ! ! ... set the q point ! xq(1:3) = x_q(1:3,iq) ! ! Check if it is lgamma ! lgamma = ( xq(1) == 0.D0 .AND. xq(2) == 0.D0 .AND. xq(3) == 0.D0 ) ! ! ... set the name for the output file ! if(elph_mat) then fildyn = TRIM( auxdyn ) // TRIM( int_to_char( wan_index_dyn(iq) ) ) fildvscf = TRIM( auxdvscf ) // TRIM( int_to_char( iq ) ) // '_' else fildyn = TRIM( auxdyn ) // TRIM( int_to_char( iq ) ) endif ! ! ... each q /= gamma is saved on a different directory ! IF (.NOT.lgamma.AND.lqdir) & tmp_dir_phq= TRIM (tmp_dir_ph) // TRIM(prefix) // '_q' & & // TRIM(int_to_char(iq))//'/' ! IF ( lgamma ) THEN ! IF ( .NOT. lgauss ) THEN ! ! ... in the case of an insulator at q=0 one has to calculate ! ... the dielectric constant and the Born eff. charges ! ... the other flags depend on input ! epsil = .TRUE. zeu = .TRUE. zue = .TRUE. ! ELSE ! ! For a metal no electric field perturbation is available ! epsil = .FALSE. zeu = .FALSE. zue = .FALSE. elop = .FALSE. lraman = .FALSE. fpol =.FALSE. ! END IF ! ELSE ! ! ... for q /= 0 no calculation of the dielectric tensor, ! ... Born eff. charges, electro-optic, raman or ! ... frequency dependent tensor ! epsil = .FALSE. zue = .FALSE. zeu = .FALSE. elop = .FALSE. lraman = .FALSE. fpol =.FALSE. ! ! END IF ENDIF ! ! Save the current status of the run: all the flags, the list of q, ! and the current q, the fact that we are before the bands ! CALL ph_writefile('init',0) ! ! ... In the case: ! of q = 0 and one of nk1, nk2 or nk3 = 0 (newgrid=.false.) ! we do not make a non selfconsistent run ! of q = 0 and nk1*nk2*nk3 \=0 (newgrid = .true.) ! we do make first a nscf run ! of q \= 0 we do make first a nscf run ! setup_pw = (.NOT.lgamma.OR.modenum /= 0 .OR. newgrid).AND..NOT. done_bands do_band=.FALSE. DO irr=start_irr, MIN(ABS(last_irr),rep_iq(iq)) IF (done_rep_iq(irr,iq) /= 1) THEN do_band=.TRUE. EXIT ENDIF ENDDO ! ! If this q has been already calculated we only diagonalize the dynamical ! matrix ! IF ( done_iq(iq) == 1 ) do_band=.FALSE. RETURN ! END SUBROUTINE prepare_q PHonon/PH/solve_e2.f900000644000700200004540000001706412053145632013634 0ustar marsamoscm! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine solve_e2 !----------------------------------------------------------------------- ! ! Self consistent cycle to compute the second order derivatives ! of the wavefunctions with respect to electric fields ! USe kinds, ONLY : DP USE io_global, ONLY : stdout USE cell_base, ONLY : tpiba2 USE klist, ONLY : lgauss, wk, xk USE lsda_mod, ONLY : lsda, nspin USE gvect, ONLY : g USE gvecs, ONLY : doublegrid USE fft_base, ONLY : dfftp, dffts USE wvfct, ONLY : npw, npwx, nbnd, igk, g2kin, et USE io_files, ONLY: prefix, iunigk USE ions_base, ONLY: nat USE uspp, ONLY: okvan, nkb, vkb USE uspp_param,ONLY : nhm USE wavefunctions_module, ONLY: evc USE eqv, ONLY : dpsi, dvpsi USE qpoint, ONLY : npwq, igkq, nksq USE control_ph, ONLY : convt, nmix_ph, alpha_mix, nbnd_occ, tr2_ph, & niter_ph, lgamma, rec_code, flmixdpot, rec_code_read USE units_ph, ONLY : lrwfc, iuwfc USE ramanm, ONLY : lrba2, iuba2, lrd2w, iud2w USE recover_mod, ONLY : read_rec, write_rec USE check_stop, ONLY: check_stop_now USE mp_global, ONLY : inter_pool_comm, intra_pool_comm USE mp, ONLY : mp_sum implicit none real(DP) :: thresh, weight, avg_iter, dr2 ! convergence threshold for the solution of the ! linear system ! used for summation over k points ! average number of iterations ! convergence limit complex(DP) , pointer :: dvscfin (:,:,:), dvscfins (:,:,:) ! change of the scf potential (input) ! change of the scf potential (smooth) complex(DP) , allocatable :: dvscfout (:,:,:), dbecsum (:,:), & aux1 (:) ! change of the scf potential (output) ! auxiliary space ! auxiliary space logical :: exst ! used to open the recover file integer :: kter, iter0, ipol, ibnd, iter, ik, is, ig, iig, irr, ir, nrec, ios ! counter on iterations ! counter on perturbations ! counter on bands ! counter on iterations ! counter on k points ! counter on G vectors ! counter on g vectors ! counter on mesh points ! the record number ! integer variable for I/O control external ch_psi_all, cg_psi if (lsda) call errore ('solve_e2', ' LSDA not implemented', 1) if (okvan) call errore ('solve_e2', ' Ultrasoft PP not implemented', 1) call start_clock('solve_e2') allocate (dvscfin( dfftp%nnr, nspin, 6)) if (doublegrid) then allocate (dvscfins(dffts%nnr, nspin, 6)) else dvscfins => dvscfin endif allocate (dvscfout( dfftp%nnr , nspin, 6)) allocate (dbecsum( nhm*(nhm+1)/2, nat)) allocate (aux1(dffts%nnr)) convt=.FALSE. if (rec_code_read == -10) then ! restarting in Raman CALL read_rec(dr2, iter0, 6, dvscfin, dvscfins) else iter0 = 0 end if if (convt) goto 155 ! if (lgauss.or..not.lgamma) & call errore ('solve_e2', 'called in the wrong case', 1) ! ! The outside loop is over the iterations ! do kter = 1, niter_ph iter = kter + iter0 avg_iter = 0.d0 dvscfout (:,:,:) = (0.d0, 0.d0) dbecsum (:,:) = (0.d0, 0.d0) if (nksq.gt.1) rewind (unit = iunigk) do ik = 1, nksq if (nksq.gt.1) then read (iunigk, err = 100, iostat = ios) npw, igk 100 call errore ('solve_e2', 'reading igk', abs (ios) ) endif ! ! reads unperturbed wavefuctions psi_k in G_space, for all bands ! if (nksq.gt.1) call davcio (evc, lrwfc, iuwfc, ik, -1) npwq = npw call init_us_2 (npw, igk, xk (1, ik), vkb) ! ! compute the kinetic energy ! do ig = 1, npwq iig = igkq (ig) g2kin (ig) = ( (xk (1, ik) + g (1, iig) ) **2 + & (xk (2, ik) + g (2, iig) ) **2 + & (xk (3, ik) + g (3, iig) ) **2 ) * tpiba2 enddo ! ! The counter on the polarizations runs only on the 6 inequivalent ! indexes --see the comment on raman.F-- ! do ipol = 1, 6 nrec = (ipol - 1) * nksq + ik if (kter.eq.1) then dpsi (:,:) = (0.d0, 0.d0) else call davcio (dpsi, lrd2w, iud2w, nrec, -1) endif if (iter.eq.1) then dvscfin (:,:,:) = (0.d0, 0.d0) call davcio (dvpsi, lrba2, iuba2, nrec, -1) thresh = 1.0d-2 else call davcio (dvpsi, lrba2, iuba2, nrec, -1) do ibnd = 1, nbnd_occ (ik) call cft_wave (evc (1, ibnd), aux1, +1) do ir = 1, dffts%nnr aux1 (ir) = aux1 (ir) * dvscfins (ir, 1, ipol) enddo call cft_wave (dvpsi (1, ibnd), aux1, -1) enddo thresh = min (0.1d0 * sqrt(dr2), 1.0d-2) endif call pcgreen (avg_iter, thresh, ik, et (1, ik) ) call davcio ( dpsi, lrd2w, iud2w, nrec, +1) ! ! calculates dvscf, sum over k => dvscf_q_ipert ! weight = wk (ik) call incdrhoscf (dvscfout (1,1,ipol), weight, ik, & dbecsum (1, 1), dpsi) enddo ! on perturbations enddo ! on k points #ifdef __MPI call mp_sum ( dbecsum, intra_pool_comm ) #endif if (doublegrid) then do is = 1, nspin do ipol = 1, 6 call cinterpolate (dvscfout (1, is, ipol), & dvscfout (1, is, ipol), 1) enddo enddo endif ! call addusddense (dvscfout, dbecsum) ! ! After the loop over the perturbations we have the change of the pote ! for all the modes, and we symmetrize this potential ! #ifdef __MPI call mp_sum ( dvscfout, inter_pool_comm ) #endif do ipol = 1, 6 call dv_of_drho (0, dvscfout (1, 1, ipol), .false.) enddo #ifdef __MPI call psyme2(dvscfout) #else call syme2(dvscfout) #endif ! ! Mixing with the old potential ! call mix_potential (2 * 6 * dfftp%nnr* nspin, dvscfout, dvscfin, & alpha_mix (kter), dr2, 6 * tr2_ph, iter, & nmix_ph, flmixdpot, convt) if (doublegrid) then do is = 1, nspin do ipol = 1, 6 call cinterpolate (dvscfin (1, is, ipol), & dvscfins (1, is, ipol), -1) enddo enddo end if write (6, "(//,5x,' iter # ',i3, & & ' av.it.: ',f5.1)") iter, avg_iter / (6.d0 * nksq) dr2 = dr2 / 6 write (6, "(5x,' thresh=',e10.3, ' alpha_mix = ',f6.3, & & ' |ddv_scf|^2 = ',e10.3 )") thresh, alpha_mix (kter), dr2 ! CALL flush_unit( stdout ) ! ! rec_code: state of the calculation ! rec_code=-10 to -19 Raman rec_code=-10 CALL write_rec('solve_e2..', irr, dr2, iter, convt, 6, dvscfin) if ( check_stop_now() ) call stop_smoothly_ph (.false.) if ( convt ) goto 155 enddo 155 continue deallocate (dvscfin ) if (doublegrid) deallocate (dvscfins ) deallocate (dvscfout ) deallocate (dbecsum ) deallocate (aux1 ) call stop_clock('solve_e2') return end subroutine solve_e2 PHonon/PH/elph.f900000644000700200004540000000155612053145632013045 0ustar marsamoscm! ! Copyright (C) 2001-2003 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !---------------------------------------------------------------------------- ! MODULE el_phon USE kinds, ONLY : DP ! SAVE ! LOGICAL :: elph, elph_mat, elph_simple INTEGER :: elph_nbnd_min, elph_nbnd_max INTEGER :: el_ph_ngauss, el_ph_nsigma INTEGER :: iunwfcwann, lrwfcr INTEGER :: npwq_refolded, ikqg INTEGER, allocatable :: wan_index_dyn(:) INTEGER, allocatable :: kpq(:), g_kpq(:,:),igqg(:) REAL(DP) :: el_ph_sigma REAL(DP), allocatable :: xk_gamma(:,:) COMPLEX(DP), ALLOCATABLE, TARGET :: & el_ph_mat(:,:,:,:) ! nbnd, nbnd, nks, 3*nat CHARACTER (LEN=256) :: auxdvscf ! END MODULE el_phon PHonon/PH/orthogonalize.f900000644000700200004540000001337512053145632015003 0ustar marsamoscm! ! Copyright (C) 2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- SUBROUTINE orthogonalize(dvpsi, evq, ikk, ikq, dpsi, npwq) !------------------------------------------------------------------------ ! ! This routine ortogonalizes dvpsi to the valence states: ps = ! It should be quite general. It works for metals and insulators, with ! NC as well as with US PP, both SR or FR. ! Note that on output it changes sign. So it applies -P^+_c. ! ! NB: IN/OUT is dvpsi ; dpsi is used as work_space ! USE kinds, ONLY : DP USE klist, ONLY : lgauss, degauss, ngauss USE noncollin_module, ONLY : noncolin, npol USE wvfct, ONLY : npwx, nbnd, et USE ener, ONLY : ef USE control_ph, ONLY : alpha_pv, nbnd_occ USE becmod, ONLY : bec_type, becp, calbec USE uspp, ONLY : vkb, okvan USE mp_global, ONLY : intra_pool_comm USE mp, ONLY : mp_sum USE control_flags, ONLY : gamma_only USE realus, ONLY : npw_k USE gvect, ONLY : gstart ! IMPLICIT NONE INTEGER, INTENT(IN) :: ikk, ikq ! the index of the k and k+q points INTEGER, INTENT(IN) :: npwq ! the number of plane waves for q COMPLEX(DP), INTENT(IN) :: evq(npwx*npol,nbnd) COMPLEX(DP), INTENT(INOUT) :: dvpsi(npwx*npol,nbnd) COMPLEX(DP), INTENT(INOUT) :: dpsi(npwx*npol,nbnd) ! work space allocated by ! the calling routine COMPLEX(DP), ALLOCATABLE :: ps(:,:) REAL(DP), ALLOCATABLE :: ps_r(:,:) INTEGER :: ibnd, jbnd, nbnd_eff REAL(DP) :: wg1, w0g, wgp, wwg, deltae, theta REAL(DP), EXTERNAL :: w0gauss, wgauss ! functions computing the delta and theta function CALL start_clock ('ortho') IF (gamma_only) THEN ALLOCATE(ps_r(nbnd,nbnd)) ps_r = 0.0_DP ENDIF ALLOCATE(ps(nbnd,nbnd)) ps = (0.0_DP, 0.0_DP) ! if (lgauss) then ! IF (gamma_only) CALL errore ('orthogonalize', "degauss with gamma & & point algorithms",1) ! ! metallic case ! IF (noncolin) THEN CALL zgemm( 'C', 'N', nbnd, nbnd_occ (ikk), npwx*npol, (1.d0,0.d0), & evq, npwx*npol, dvpsi, npwx*npol, (0.d0,0.d0), ps, nbnd ) ELSE CALL zgemm( 'C', 'N', nbnd, nbnd_occ (ikk), npwq, (1.d0,0.d0), & evq, npwx, dvpsi, npwx, (0.d0,0.d0), ps, nbnd ) END IF ! DO ibnd = 1, nbnd_occ (ikk) wg1 = wgauss ((ef-et(ibnd,ikk)) / degauss, ngauss) w0g = w0gauss((ef-et(ibnd,ikk)) / degauss, ngauss) / degauss DO jbnd = 1, nbnd wgp = wgauss ( (ef - et (jbnd, ikq) ) / degauss, ngauss) deltae = et (jbnd, ikq) - et (ibnd, ikk) theta = wgauss (deltae / degauss, 0) wwg = wg1 * (1.d0 - theta) + wgp * theta IF (jbnd <= nbnd_occ (ikq) ) THEN IF (abs (deltae) > 1.0d-5) THEN wwg = wwg + alpha_pv * theta * (wgp - wg1) / deltae ELSE ! ! if the two energies are too close takes the limit ! of the 0/0 ratio ! wwg = wwg - alpha_pv * theta * w0g ENDIF ENDIF ! ps(jbnd,ibnd) = wwg * ps(jbnd,ibnd) ! ENDDO IF (noncolin) THEN CALL dscal (2*npwx*npol, wg1, dvpsi(1,ibnd), 1) ELSE call dscal (2*npwq, wg1, dvpsi(1,ibnd), 1) END IF END DO nbnd_eff=nbnd ELSE ! ! insulators ! IF (noncolin) THEN CALL zgemm( 'C', 'N',nbnd_occ(ikq), nbnd_occ(ikk), npwx*npol, & (1.d0,0.d0), evq, npwx*npol, dvpsi, npwx*npol, & (0.d0,0.d0), ps, nbnd ) ELSEIF (gamma_only) THEN CALL dgemm( 'C', 'N', nbnd_occ(ikq), nbnd_occ (ikk), 2*npwq, & 2.0_DP, evq, 2*npwx, dvpsi, 2*npwx, & 0.0_DP, ps_r, nbnd ) IF (gstart == 2 ) THEN CALL DGER( nbnd_occ(ikq), nbnd_occ (ikk), -1.0_DP, evq, & & 2*npwq, dvpsi, 2*npwx, ps_r, nbnd ) ENDIF ELSE CALL zgemm( 'C', 'N', nbnd_occ(ikq), nbnd_occ (ikk), npwq, & (1.d0,0.d0), evq, npwx, dvpsi, npwx, & (0.d0,0.d0), ps, nbnd ) END IF nbnd_eff=nbnd_occ(ikk) END IF #ifdef __MPI IF (gamma_only) THEN call mp_sum(ps_r(:,:),intra_pool_comm) ELSE call mp_sum(ps(:,1:nbnd_eff),intra_pool_comm) ENDIF #endif ! ! dpsi is used as work space to store S|evc> ! IF (okvan) CALL calbec ( npwq, vkb, evq, becp, nbnd_eff) CALL s_psi (npwx, npwq, nbnd_eff, evq, dpsi) ! ! |dvspi> = -(|dvpsi> - S|evq>) ! if (lgauss) then ! ! metallic case ! IF (noncolin) THEN CALL zgemm( 'N', 'N', npwx*npol, nbnd_occ(ikk), nbnd, & (1.d0,0.d0), dpsi, npwx*npol, ps, nbnd, (-1.0d0,0.d0), & dvpsi, npwx*npol ) ELSE CALL zgemm( 'N', 'N', npwq, nbnd_occ(ikk), nbnd, & (1.d0,0.d0), dpsi, npwx, ps, nbnd, (-1.0d0,0.d0), & dvpsi, npwx ) END IF ELSE ! ! Insulators: note that nbnd_occ(ikk)=nbnd_occ(ikq) in an insulator ! IF (noncolin) THEN CALL zgemm( 'N', 'N', npwx*npol, nbnd_occ(ikk), nbnd_occ(ikk), & (1.d0,0.d0),dpsi,npwx*npol,ps,nbnd,(-1.0d0,0.d0), & dvpsi, npwx*npol ) ELSEIF (gamma_only) THEN ps = CMPLX (ps_r,0.0_DP, KIND=DP) CALL ZGEMM( 'N', 'N', npwq, nbnd_occ(ikk), nbnd_occ(ikk), & (1.d0,0.d0), dpsi, npwx, ps, nbnd, (-1.0d0,0.d0), & dvpsi, npwx ) ELSE CALL zgemm( 'N', 'N', npwq, nbnd_occ(ikk), nbnd_occ(ikk), & (1.d0,0.d0), dpsi, npwx, ps, nbnd, (-1.0d0,0.d0), & dvpsi, npwx ) END IF ENDIF DEALLOCATE(ps) CALL stop_clock ('ortho') RETURN END SUBROUTINE orthogonalize PHonon/PH/dynmat0.f900000644000700200004540000000566012053145632013471 0ustar marsamoscm! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine dynmat0_new !----------------------------------------------------------------------- ! ! This routine computes the part of the dynamical matrix which ! does not depend upon the change of the Bloch wavefunctions. ! It is a driver which calls the routines dynmat_## and d2ionq ! for computing respectively the electronic part and ! the ionic part ! ! ! USE ions_base, ONLY : nat,ntyp => nsp, ityp, zv, tau USE cell_base, ONLY: alat, omega, at, bg USE gvect, ONLY: g, gg, ngm, gcutm USE symm_base, ONLY: irt, s, invs USE control_flags, ONLY : modenum USE kinds, ONLY : DP USE ph_restart, ONLY : ph_writefile USE control_ph, ONLY : rec_code_read USE qpoint, ONLY : xq USE modes, ONLY : u, minus_q, irotmq, rtau, nsymq, nmodes USE partial, ONLY : done_irr, comp_irr USE dynmat, ONLY : dyn, dyn00, dyn_rec implicit none integer :: nu_i, nu_j, na_icart, nb_jcart ! counters complex(DP) :: wrk, dynwrk (3 * nat, 3 * nat) ! auxiliary space IF ( comp_irr(0) == 0 .or. done_irr(0) == 1 ) RETURN IF (rec_code_read > -30 ) RETURN call start_clock ('dynmat0') call zcopy (9 * nat * nat, dyn00, 1, dyn, 1) ! ! first electronic contribution arising from the term ! call dynmat_us() ! ! Here the ionic contribution ! call d2ionq (nat, ntyp, ityp, zv, tau, alat, omega, xq, at, bg, g, & gg, ngm, gcutm, nmodes, u, dyn) ! ! Add non-linear core-correction (NLCC) contribution (if any) ! call dynmatcc() ! ! Symmetrizes the dynamical matrix w.r.t. the small group of q and of ! mode. This is done here, because this part of the dynmical matrix is ! saved with recover and in the other runs the symmetry group might change ! if (modenum .ne. 0) then call symdyn_munu_new (dyn, u, xq, s, invs, rtau, irt, at, bg, & nsymq, nat, irotmq, minus_q) ! ! rotate again in the pattern basis ! call zcopy (9 * nat * nat, dyn, 1, dynwrk, 1) do nu_i = 1, 3 * nat do nu_j = 1, 3 * nat wrk = (0.d0, 0.d0) do nb_jcart = 1, 3 * nat do na_icart = 1, 3 * nat wrk = wrk + CONJG(u (na_icart, nu_i) ) * & dynwrk (na_icart, nb_jcart) * & u (nb_jcart, nu_j) enddo enddo dyn (nu_i, nu_j) = wrk enddo enddo endif ! call tra_write_matrix('dynmat0 dyn',dyn,u,nat) dyn_rec(:,:)=dyn(:,:) done_irr(0) = 1 CALL ph_writefile('data_dyn',0) call stop_clock ('dynmat0') return end subroutine dynmat0_new PHonon/PH/generate_effective_charges_c.f900000644000700200004540000000500012053145632017711 0ustar marsamoscm! ! Copyright (C) 2003-2010 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine generate_effective_charges_c & (nat, nsym, s, invs, irt, at, bg, n_diff_sites, equiv_atoms, & has_equivalent, asr, nasr, zv, ityp, ntyp, atm, zstar) !----------------------------------------------------------------------- ! ! generate all effective charges ! USE io_global, ONLY : stdout USE kinds, only : DP USE symme, only : crys_to_cart implicit none integer :: nat, nsym, n_diff_sites, irt(48,nat), equiv_atoms(nat,nat),& s(3,3,48), invs(48), has_equivalent(nat), nasr logical :: asr integer :: isym, na, ni, sni, i, j, k, l integer :: ityp(nat), ntyp real(DP) :: zstar(3,3,nat), at(3,3), bg(3,3), sumz, zv(ntyp) logical :: done(nat), no_equivalent_atoms character(3) :: atm(ntyp) ! no_equivalent_atoms=.true. do na = 1,nat no_equivalent_atoms = no_equivalent_atoms .and. has_equivalent(na).eq.0 end do if (no_equivalent_atoms) goto 100 ! ! zstar in input is in crystal axis ! do na = 1,nat if (has_equivalent(na).eq.0 ) then done(na)=.true. else zstar(:,:,na) = 0.d0 done(na)=.false. end if end do ! do isym = 1,nsym do na = 1,n_diff_sites ni = equiv_atoms(na,1) sni = irt(isym,ni) if ( .not.done(sni) ) then do i = 1,3 do j = 1,3 do k = 1,3 do l = 1,3 zstar(i,j,sni) = zstar(i,j,sni) + & s(i,k,invs(isym))*s(j,l,invs(isym))*zstar(k,l,ni) end do end do end do end do done(sni)=.true. end if end do end do 100 continue ! ! return to Cartesian axis ! do na = 1,nat call crys_to_cart ( zstar(:,:,na) ) end do ! ! add the diagonal part ! do i = 1, 3 do na = 1, nat zstar(i, i, na) = zstar (i, i, na) + zv (ityp (na) ) enddo enddo IF (asr.AND.nasr>0) THEN DO i=1,3 DO j=1,3 sumz=0.0_DP DO na=1,nat IF (na.ne.nasr) sumz=sumz+zstar(i,j,na) ENDDO zstar(i,j,nasr)=-sumz ENDDO ENDDO ENDIF ! return end subroutine generate_effective_charges_c PHonon/PH/psym_dmag.f900000644000700200004540000000333612053145632014073 0ustar marsamoscm! ! Copyright (C) 2009 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- SUBROUTINE psym_dmag (nper, irr, dvtosym) !----------------------------------------------------------------------- ! ! ... p-symmetrize the charge density. ! USE kinds, ONLY : DP USE noncollin_module, ONLY : nspin_mag USE modes, ONLY : minus_q, nsymq USE mp_global, ONLY : me_pool USE fft_base, ONLY : dfftp, cgather_sym ! IMPLICIT NONE ! INTEGER :: nper, irr ! the number of perturbations ! the representation under consideration COMPLEX(DP) :: dvtosym (dfftp%nnr, nspin_mag, nper) ! the potential to symmetrize !-local variable ! #if defined (__MPI) ! INTEGER :: i, is, iper, npp0 COMPLEX(DP), ALLOCATABLE :: ddvtosym (:,:,:) ! the potential to symm IF (nsymq.EQ.1.AND. (.NOT.minus_q) ) RETURN CALL start_clock ('psym_dmag') ALLOCATE (ddvtosym ( dfftp%nr1x * dfftp%nr2x * dfftp%nr3x, nspin_mag, nper)) npp0 = 1 DO i = 1, me_pool npp0 = npp0 + dfftp%npp (i) * dfftp%nnp ENDDO DO iper = 1, nper DO is = 1, nspin_mag CALL cgather_sym (dvtosym (:, is, iper), ddvtosym (:, is, iper) ) ENDDO ENDDO CALL sym_dmag (nper, irr, ddvtosym) DO iper = 1, nper DO is = 1, nspin_mag CALL zcopy (dfftp%npp (me_pool+1) * dfftp%nnp, ddvtosym (npp0, is, iper), & 1, dvtosym (1, is, iper), 1) ENDDO ENDDO DEALLOCATE (ddvtosym) CALL stop_clock ('psym_dmag') #endif RETURN END SUBROUTINE psym_dmag PHonon/PH/add_dkmds.f900000644000700200004540000003166112053145632014027 0ustar marsamoscm! ! Copyright (C) 2001-2007 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !-------------------------------------------------------------------------- subroutine add_dkmds(kpoint, uact, jpol, dvkb) !--------=========------------------------------------------------------- ! ! This subroutine adds to dvpsi the terms which depend on the augmentation ! charge. It assumes that the variable dpqq, has been set. In the noncollinear ! and spin_orbit case the variable dpqq_so must be set. ! USE kinds, ONLY : DP USE cell_base, ONLY : at, tpiba USE gvect, ONLY : g USE lsda_mod, ONLY: lsda, current_spin, isk, nspin USE klist, ONLY : xk USE spin_orb, ONLY : lspinorb USE uspp, ONLY : nkb, qq, qq_so, vkb USE wvfct, ONLY : npwx, npw, nbnd, igk USE ions_base, ONLY : nat, ityp, ntyp => nsp USE noncollin_module, ONLY : noncolin, npol USE wavefunctions_module, ONLY : evc USE uspp_param, only: nh USE becmod, ONLY: calbec USE qpoint, ONLY : igkq, npwq USE phus, ONLY : becp1, alphap, dpqq, dpqq_so USE control_ph, ONLY : nbnd_occ USE eqv, ONLY : dvpsi implicit none integer, intent(in) :: kpoint, jpol complex(DP), intent(in) :: uact (3 * nat) complex(DP), intent(in) :: dvkb (npwx,nkb,3) real(DP), parameter :: eps = 1.d-12 integer :: ipol, ijkb0, nt, na, ih, jh, ikb, jkb, ibnd, ig, igg, mu logical :: ok complex(DP), allocatable :: ps1(:,:), ps2(:,:,:) complex(DP), allocatable :: ps1_nc(:,:,:), ps2_nc(:,:,:,:) complex(DP), allocatable :: alphadk(:,:,:), becp2(:,:) complex(DP), allocatable :: alphadk_nc(:,:,:,:), becp2_nc(:,:,:) complex(DP), allocatable :: aux(:), aux1(:,:) integer :: i,j,is #ifdef TIMING_ADD_DKMDS call start_clock('add_dkmds') call start_clock('add_dkmds2') #endif allocate(aux(npwx)) allocate(aux1(npwx*npol,nbnd)) if (nkb.gt.0) then if (noncolin) then allocate (ps1_nc(nkb,npol,nbnd)) allocate (ps2_nc(nkb,npol,3,nbnd)) allocate (alphadk_nc(nkb,npol,nbnd,3)) allocate (becp2_nc(nkb,npol,nbnd)) else allocate (ps1(nkb,nbnd)) allocate (ps2(nkb,3,nbnd)) allocate (alphadk(nkb,nbnd,3)) allocate (becp2(nkb,nbnd)) end if end if if (noncolin) then ps1_nc = (0.d0, 0.d0) ps2_nc = (0.d0, 0.d0) else ps1 = (0.d0, 0.d0) ps2 = (0.d0, 0.d0) endif ! ! First we calculate the alphadk = ! and becp2 = < d/dk beta | psi> ! if (lsda) current_spin = isk (kpoint) if (noncolin) then call calbec (npw, dvkb(:,:,jpol), evc, becp2_nc) else call calbec (npw, dvkb(:,:,jpol), evc, becp2) endif #ifdef TIMING_ADD_DKMDS call stop_clock('add_dkmds2') call start_clock('add_dkmds3') #endif do ipol = 1, 3 do ibnd = 1, nbnd do ig = 1, npw aux1 (ig, ibnd) = evc(ig,ibnd) * tpiba * (0.d0,1.d0) * & ( xk(ipol,kpoint) + g(ipol,igk(ig)) ) enddo if (noncolin) then do ig = 1, npw aux1 (ig+npwx, ibnd) = evc(ig+npwx,ibnd)*tpiba*(0.d0,1.d0) * & ( xk(ipol,kpoint) + g(ipol,igk(ig)) ) enddo endif enddo if (noncolin) then call calbec(npw, dvkb(:,:,jpol), aux1, alphadk_nc(:,:,:,ipol)) else call calbec(npw, dvkb(:,:,jpol), aux1, alphadk(:,:,ipol)) endif enddo #ifdef TIMING_ADD_DKMDS call stop_clock('add_dkmds3') call start_clock('add_dkmds4') #endif ijkb0 = 0 do nt = 1, ntyp do na = 1, nat if (ityp(na).eq.nt) then mu = 3 * (na - 1) if ( abs (uact (mu + 1) ) + & abs (uact (mu + 2) ) + & abs (uact (mu + 3) ) > eps) then do ih = 1, nh (nt) ikb = ijkb0 + ih do jh = 1, nh (nt) jkb = ijkb0 + jh do ipol = 1, 3 do ibnd=1, nbnd_occ(kpoint) ! ! first we calculate the part coming from the ! overlapp matrix S ! if (noncolin) then if (lspinorb) then ps1_nc (ikb,1,ibnd)=ps1_nc(ikb,1,ibnd) + & (qq_so(ih,jh,1,nt)* & alphadk_nc(jkb, 1, ibnd, ipol) + & qq_so(ih,jh,2,nt)* & alphadk_nc(jkb, 2, ibnd, ipol) )* & (0.d0,1.d0)*uact (mu + ipol) ps1_nc (ikb,2,ibnd)=ps1_nc(ikb,2,ibnd) + & (qq_so(ih,jh,3,nt)* & alphadk_nc(jkb, 1, ibnd, ipol) + & qq_so(ih,jh,4,nt)* & alphadk_nc(jkb, 2, ibnd, ipol) )* & (0.d0,1.d0)*uact (mu + ipol) ps2_nc(ikb,1,ipol,ibnd)= & ps2_nc(ikb,1,ipol,ibnd)+ & (qq_so(ih,jh,1,nt)*becp2_nc(jkb,1,ibnd)+ & qq_so(ih,jh,2,nt)*becp2_nc(jkb,2,ibnd))* & uact (mu + ipol) * tpiba ps2_nc(ikb,2,ipol,ibnd)= & ps2_nc(ikb,2,ipol,ibnd)+ & (qq_so(ih,jh,3,nt)*becp2_nc(jkb,1,ibnd)+ & qq_so(ih,jh,4,nt)*becp2_nc(jkb,2,ibnd))* & uact (mu + ipol) * tpiba ! ! second part ! ps1_nc(ikb,1,ibnd)=ps1_nc(ikb,1,ibnd) + & (dpqq_so(ih,jh,1,jpol,nt)* & alphap(ipol, kpoint)%nc(jkb,1,ibnd)+ & dpqq_so(ih,jh,2,jpol,nt)* & alphap(ipol, kpoint)%nc(jkb,2,ibnd) )*& uact (mu + ipol) ps1_nc(ikb,2,ibnd)=ps1_nc(ikb,2,ibnd) + & (dpqq_so(ih,jh,3,jpol,nt)* & alphap(ipol, kpoint)%nc(jkb,1,ibnd)+ & dpqq_so(ih,jh,4,jpol,nt)* & alphap(ipol, kpoint)%nc(jkb,2,ibnd) )*& uact (mu + ipol) ps2_nc(ikb,1,ipol,ibnd)= & ps2_nc(ikb,1,ipol,ibnd) + & (dpqq_so(ih,jh,1,jpol,nt)* & becp1(kpoint)%nc(jkb,1,ibnd)+ & dpqq_so(ih,jh,2,jpol,nt)* & becp1(kpoint)%nc(jkb,2,ibnd))* & (0.d0,-1.d0)*uact(mu+ipol)*tpiba ps2_nc(ikb,2,ipol,ibnd)= & ps2_nc(ikb,2,ipol,ibnd) + & (dpqq_so(ih,jh,3,jpol,nt)* & becp1(kpoint)%nc(jkb,1,ibnd)+ & dpqq_so(ih,jh,4,jpol,nt)* & becp1(kpoint)%nc(jkb,2,ibnd))* & (0.d0,-1.d0)*uact(mu+ipol)*tpiba else do is=1,npol ps1_nc (ikb,is,ibnd)=ps1_nc(ikb,is,ibnd)+ & (0.d0,1.d0) * qq (ih, jh, nt) * & alphadk_nc(jkb, is, ibnd, ipol) * & uact (mu + ipol) ps2_nc(ikb,is,ipol,ibnd)= & ps2_nc(ikb,is,ipol,ibnd)+ & qq(ih,jh,nt)*becp2_nc(jkb, is, ibnd)* & uact (mu + ipol) * tpiba ps1_nc(ikb,is,ibnd)=ps1_nc(ikb,is,ibnd) + & dpqq(ih,jh,jpol,nt) * & alphap(ipol, kpoint)%nc(jkb, is, ibnd)* & uact (mu + ipol) ps2_nc(ikb,is,ipol,ibnd)= & ps2_nc(ikb,is,ipol,ibnd) + & dpqq(ih,jh,jpol,nt)*(0.d0,-1.d0)* & becp1(kpoint)%nc(jkb, is, ibnd)* & uact (mu + ipol) * tpiba enddo endif else ps1 (ikb, ibnd) = ps1 (ikb, ibnd) + & (0.d0,1.d0) * qq (ih, jh, nt) * & alphadk(jkb, ibnd, ipol) * & uact (mu + ipol) ps2 (ikb, ipol, ibnd) = ps2 (ikb, ipol, ibnd) + & qq (ih, jh, nt) * & becp2(jkb, ibnd) * & uact (mu + ipol) * tpiba ! ! and here the part of the matrix K(r) ! ps1 (ikb, ibnd) = ps1 (ikb, ibnd) + & dpqq(ih,jh,jpol,nt) * & alphap(ipol, kpoint)%k(jkb, ibnd) * & uact (mu + ipol) ps2 (ikb, ipol, ibnd) = ps2 (ikb, ipol, ibnd) + & dpqq(ih,jh,jpol,nt)*(0.d0,-1.d0)* & becp1(kpoint)%k(jkb, ibnd) * & uact (mu + ipol) * tpiba endif enddo enddo enddo enddo endif ijkb0=ijkb0+nh(nt) endif enddo enddo #ifdef TIMING_ADD_DKMDS call stop_clock('add_dkmds4') call start_clock('add_dkmds5') #endif ! ! This term is proportional to beta(k+q+G) ! if (nkb.gt.0) then if (noncolin) then call zgemm ('N', 'N', npwq, nbnd*npol, nkb, & (1.d0, 0.d0), vkb, npwx, ps1_nc, nkb, (1.d0, 0.d0) , dvpsi, npwx) else call zgemm ('N', 'N', npwq, nbnd*npol, nkb, & (1.d0, 0.d0), vkb, npwx, ps1, nkb, (1.d0, 0.d0) , dvpsi, npwx) ! dvpsi = matmul(vkb, ps1) + dvpsi endif endif #ifdef TIMING_ADD_DKMDS call stop_clock('add_dkmds5') call start_clock('add_dkmds6') #endif ! ! This term is proportional to (k+q+G)_\alpha*beta(k+q+G) ! do ikb = 1, nkb do ipol = 1, 3 ok = .false. do ibnd = 1, nbnd if (noncolin) then ok = ok .or. (abs(ps2_nc(ikb,1,ipol,ibnd)).gt.eps ) & .or. (abs(ps2_nc(ikb,2,ipol,ibnd)).gt.eps ) else ok = ok.or. (abs (ps2 (ikb, ipol, ibnd)).gt.eps ) endif enddo if (ok) then do ig = 1, npw igg = igkq (ig) aux (ig) = vkb(ig, ikb) * (xk(ipol, kpoint) + g(ipol, igg) ) enddo do ibnd = 1, nbnd if (noncolin) then dvpsi(1:npw,ibnd) = ps2_nc(ikb,1,ipol,ibnd) * aux(1:npw) + & dvpsi(1:npw,ibnd) dvpsi(npwx+1:npwx+npw,ibnd)=ps2_nc(ikb,2,ipol,ibnd) & * aux(1:npw)+dvpsi(npwx+1:npwx+npw,ibnd) else dvpsi(1:npw,ibnd) = ps2(ikb,ipol,ibnd) * aux(1:npw) + & dvpsi(1:npw,ibnd) endif enddo endif enddo enddo deallocate (aux) deallocate(aux1) if (noncolin) then if (allocated(ps1_nc)) deallocate(ps1_nc) if (allocated(ps2_nc)) deallocate(ps2_nc) if (allocated(alphadk_nc)) deallocate (alphadk_nc) if (allocated(becp2_nc)) deallocate (becp2_nc) else if (allocated(ps1)) deallocate(ps1) if (allocated(ps2)) deallocate(ps2) if (allocated(alphadk)) deallocate (alphadk) if (allocated(becp2)) deallocate (becp2) end if #ifdef TIMING_ADD_DKMDS call stop_clock('add_dkmds6') call stop_clock('add_dkmds') #endif return end subroutine add_dkmds PHonon/PH/add_for_charges.f900000644000700200004540000002111112053145632015174 0ustar marsamoscm! ! Copyright (C) 2001-2007 Quantum ESPRESSO PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !---------------------------------------------------------------------- subroutine add_for_charges (ik, uact) !----------===============----------------------------------------------- ! ! This subroutine calculates dS/du P_c [x, H-eS] |psi> ! USE kinds, only : DP USE ions_base, ONLY : nat, ityp, ntyp => nsp USE cell_base, ONLY : tpiba USE gvect, ONLY : g USE lsda_mod, ONLY: lsda, current_spin, isk USE klist, ONLY : xk USE spin_orb, ONLY : lspinorb USE uspp, ONLY : nkb, qq, qq_so, vkb USE wvfct, ONLY : npwx, npw, nbnd, igk USE becmod, ONLY: calbec, bec_type, allocate_bec_type, deallocate_bec_type USE noncollin_module, ONLY : noncolin, npol USE uspp_param, only: nh USE eqv, ONLY : dvpsi, dpsi USE qpoint, ONLY : igkq USE control_ph, ONLY : lgamma implicit none ! ! The dummy variables ! integer :: ik, mode ! input: the k point ! input: the actual perturbation complex(DP) :: uact (3 * nat) ! input: the pattern of displacements ! ! And the local variables ! integer :: na, nb, mu, nu, ikk, ikq, ig, igg, nt, ibnd, ijkb0, & ikb, jkb, ih, jh, ipol, is, js, ijs ! counter on atoms ! counter on modes ! the point k ! the point k+q ! counter on G vectors ! auxiliary counter on G vectors ! counter on atomic types ! counter on bands ! auxiliary variable for counting ! counter on becp functions ! counter on becp functions ! counter on n index ! counter on m index ! counter on polarizations real(DP), parameter :: eps = 1.d-12 complex(DP), allocatable :: ps1 (:,:), ps2 (:,:,:), aux (:) complex(DP), allocatable :: ps1_nc (:,:,:), ps2_nc (:,:,:,:) ! the scalar product ! the scalar product ! a mesh space for psi TYPE(bec_type) :: bedp, alphapp(3) complex(DP), allocatable :: aux1(:,:) logical :: ok ! used to save time allocate (aux ( npwx)) allocate (aux1( npwx*npol, nbnd)) CALL allocate_bec_type(nkb,nbnd,bedp) DO ipol=1,3 CALL allocate_bec_type(nkb,nbnd,alphapp(ipol)) ENDDO IF (noncolin) THEN allocate (ps1_nc ( nkb, npol, nbnd)) allocate (ps2_nc ( nkb, npol, nbnd , 3)) ELSE allocate (ps1 ( nkb , nbnd)) allocate (ps2 ( nkb , nbnd , 3)) ENDIF if (lgamma) then ikk = ik ikq = ik else call infomsg ('add_for_charges', 'called for lgamma .eq. false') endif if (lsda) current_spin = isk (ikk) ! ! we first compute the coefficients of the vectors ! if (noncolin) then ps1_nc = (0.d0, 0.d0) ps2_nc = (0.d0, 0.d0) bedp%nc = (0.d0,0.d0) DO ipol=1,3 alphapp(ipol)%nc = (0.d0,0.d0) END DO else ps1 = (0.d0, 0.d0) ps2 = (0.d0, 0.d0) bedp%k = (0.d0,0.d0) DO ipol=1,3 alphapp(ipol)%k = (0.d0,0.d0) END DO endif aux1 = (0.d0, 0.d0) ! ! first we calculate the products of the beta functions with dpsi ! CALL calbec (npw, vkb, dpsi, bedp) do ipol = 1, 3 aux1=(0.d0,0.d0) do ibnd = 1, nbnd do ig = 1, npw aux1 (ig, ibnd) = dpsi(ig,ibnd) * & tpiba * (0.d0,1.d0) * & ( xk(ipol,ikk) + g(ipol,igk(ig)) ) enddo if (noncolin) then do ig = 1, npw aux1 (ig+npwx, ibnd) = dpsi(ig+npwx,ibnd) * & tpiba * (0.d0,1.d0) * & ( xk(ipol,ikk) + g(ipol,igk(ig)) ) enddo endif enddo CALL calbec ( npw, vkb, aux1, alphapp(ipol) ) enddo ijkb0 = 0 do nt = 1, ntyp do na = 1, nat if (ityp (na) .eq.nt) then mu = 3 * (na - 1) if ( abs (uact (mu + 1) ) + & abs (uact (mu + 2) ) + & abs (uact (mu + 3) ) > eps) then do ih = 1, nh (nt) ikb = ijkb0 + ih do jh = 1, nh (nt) jkb = ijkb0 + jh do ipol = 1, 3 do ibnd = 1, nbnd if (noncolin) then if (lspinorb) then ijs=0 DO is=1,npol DO js=1,npol ijs=ijs+1 ps1_nc(ikb,is,ibnd)=ps1_nc(ikb,is,ibnd)+& (qq_so (ih, jh, ijs, nt) * & alphapp(ipol)%nc(jkb,js,ibnd))* & uact (mu + ipol) ps2_nc(ikb,is,ibnd,ipol)= & ps2_nc(ikb,is,ibnd,ipol) + & (qq_so (ih, jh, ijs, nt) * & bedp%nc (jkb, js, ibnd))*(0.d0,-1.d0)* & uact (mu + ipol) * tpiba ENDDO ENDDO else do is=1,npol ps1_nc(ikb,is,ibnd)=ps1_nc(ikb,is,ibnd) + & qq (ih, jh, nt) * & alphapp(ipol)%nc(jkb, is, ibnd) * & uact (mu + ipol) ps2_nc(ikb,is,ibnd,ipol)= & ps2_nc(ikb,is, ibnd, ipol) + & qq (ih, jh, nt) * (0.d0, -1.d0) * & bedp%nc (jkb, is, ibnd) * & uact (mu + ipol) * tpiba end do endif else ps1 (ikb, ibnd) = ps1 (ikb, ibnd) + & qq (ih, jh, nt)*alphapp(ipol)%k(jkb, ibnd)* & uact (mu + ipol) ps2 (ikb, ibnd, ipol) = ps2 (ikb, ibnd, ipol) + & qq (ih, jh, nt) * (0.d0, -1.d0) * & bedp%k(jkb, ibnd) *uact (mu + ipol) * tpiba endif enddo enddo enddo enddo endif ijkb0 = ijkb0 + nh (nt) endif enddo enddo ! ! This term is proportional to beta(k+q+G) ! if (nkb.gt.0) then if (noncolin) then call zgemm ('N', 'N', npw, nbnd*npol, nkb, & (1.d0, 0.d0), vkb, npwx, ps1_nc, nkb, (1.d0, 0.d0) , dvpsi, npwx) else call zgemm ('N', 'N', npw, nbnd*npol, nkb, & (1.d0, 0.d0), vkb, npwx, ps1, nkb, (1.d0, 0.d0) , dvpsi, npwx) ! dvpsi = matmul(vkb,ps1) + dvpsi endif endif ! ! This term is proportional to (k+q+G)_\alpha*beta(k+q+G) ! do ikb = 1, nkb do ipol = 1, 3 ok = .false. do ibnd = 1, nbnd if (noncolin) then ok = ok .or. (abs (ps2_nc (ikb, 1, ibnd, ipol) ) .gt.eps) & .or. (abs (ps2_nc (ikb, 2, ibnd, ipol) ) .gt.eps) else ok = ok.or. (abs (ps2 (ikb, ibnd, ipol) ) .gt.eps) endif enddo if (ok) then do ig = 1, npw igg = igkq (ig) aux (ig) = vkb(ig, ikb) * (xk(ipol, ikq) + g(ipol, igg) ) enddo do ibnd = 1, nbnd if (noncolin) then do ig = 1, npw dvpsi(ig,ibnd)=ps2_nc(ikb,1,ibnd,ipol)*aux(ig)+ & dvpsi(ig,ibnd) dvpsi(ig+npwx,ibnd)=ps2_nc(ikb,2,ibnd,ipol)*aux(ig)+ & dvpsi(ig+npwx,ibnd) enddo else do ig = 1, npw dvpsi(ig,ibnd)=ps2(ikb,ibnd,ipol)*aux(ig)+dvpsi(ig,ibnd) enddo endif enddo endif enddo enddo ! ! Now dvpsi contains dS/du x |psi> ! deallocate (aux) deallocate (aux1) IF (noncolin) THEN deallocate (ps1_nc) deallocate (ps2_nc) ELSE deallocate (ps1) deallocate (ps2) END IF CALL deallocate_bec_type(bedp) DO ipol=1,3 CALL deallocate_bec_type(alphapp(ipol)) END DO return end subroutine add_for_charges PHonon/PH/io_dyn_mat_old.f900000644000700200004540000002117012053145632015067 0ustar marsamoscm! ! Copyright (C) 2001-2004 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! Module dynamicalq ! ! All variables read from file that need dynamical allocation ! USE kinds, ONLY: DP COMPLEX(DP), ALLOCATABLE :: phiq(:,:,:,:,:) REAL(DP), ALLOCATABLE :: tau(:,:), zeu(:,:,:) INTEGER, ALLOCATABLE :: ityp(:) ! end module !----------------------------------------------------------------------- subroutine write_dyn_on_file (xq, phi, nat, iudyn) !----------------------------------------------------------------------- USE kinds, only : DP implicit none ! input variables integer :: iudyn, nat ! unit number ! number of atom in the unit cell complex(DP) :: phi (3, 3, nat, nat) ! the dynamical matrix real(DP) :: xq (3) ! the q vector ! local variables integer :: na, nb, icar, jcar ! counters on atoms ! cartesian coordinate counters write (iudyn, 9000) (xq (icar), icar = 1, 3) do na = 1, nat do nb = 1, nat write (iudyn, '(2i5)') na, nb do icar = 1, 3 ! write (iudyn, '(3e24.12)') (phi(icar,jcar,na,nb), jcar=1,3) write (iudyn, '(3(2f12.8,2x))') (phi(icar,jcar,na,nb), jcar=1,3) enddo enddo enddo return 9000 format(/,5x,'Dynamical Matrix in cartesian axes', & & //,5x,'q = ( ',3f14.9,' ) ',/) end subroutine write_dyn_on_file SUBROUTINE write_old_dyn_mat_head(iudyn) ! ! This routine is here for compatibility with the old code. ! It will be removed when the xml file format of the dynamical matrix ! will be tested. ! USE constants, ONLY: amu_ry USE ions_base, ONLY : ntyp => nsp, nat, ityp, tau, atm, amass USE cell_base, ONLY : ibrav, celldm, at USE run_info, ONLY : title IMPLICIT NONE INTEGER, INTENT(IN) :: iudyn INTEGER :: nt, na, i, j WRITE (iudyn, '("Dynamical matrix file")') WRITE (iudyn, '(a)') title WRITE (iudyn, '(i3,i5,i3,6f11.7)') ntyp, nat, ibrav, celldm IF (ibrav==0) THEN WRITE (iudyn,'("Basis vectors")') WRITE (iudyn,'(2x,3f15.9)') ((at(i,j),i=1,3),j=1,3) END IF DO nt = 1, ntyp WRITE (iudyn, * ) nt, ' ''', atm (nt) , ' '' ', amu_ry*amass(nt) ENDDO DO na = 1, nat WRITE (iudyn, '(2i5,3f18.10)') na, ityp (na) , (tau (j, na) , j = 1, 3) ENDDO RETURN END SUBROUTINE write_old_dyn_mat_head ! !---------------------------------------------------------------------------- SUBROUTINE read_dyn_from_file( nqs, xq, epsil, lrigid, & ntyp, nat, ibrav, celldm, at, atm, amass ) !---------------------------------------------------------------------------- ! USE kinds, ONLY : DP USE dynamicalq, ONLY: phiq, tau, ityp, zeu USE io_global, ONLY : ionode, ionode_id, stdout USE mp, ONLY : mp_bcast ! IMPLICIT NONE ! REAL(DP), PARAMETER :: eps8=1.D-8 ! I/O variables LOGICAL :: lrigid INTEGER :: nqs, ntyp, nat, ibrav REAL(DP) :: epsil(3,3) REAL(DP) :: xq(3,48), celldm(6), at(3,3), amass(ntyp) CHARACTER(LEN=3) atm(ntyp) ! local variables INTEGER :: ntyp1,nat1,ibrav1,ityp1 INTEGER :: i, j, na, nb, nt, ios REAL(DP) :: tau1(3), amass1, at1(3,3), celldm1(6), q2 REAL(DP) :: phir(3),phii(3) CHARACTER(LEN=75) :: line CHARACTER(LEN=3) :: atm1 LOGICAL, SAVE :: first =.TRUE. ! IF (ionode) THEN READ(1,*) READ(1,*) ENDIF IF (first) THEN ! ! read cell information from file ! IF (ionode) THEN READ(1,*) ntyp,nat,ibrav,(celldm(i),i=1,6) if (ibrav==0) then read (1,'(a)') atm1 ! for compatibility read (1,*) ((at(i,j),i=1,3),j=1,3) end if END IF CALL mp_bcast(ntyp, ionode_id) CALL mp_bcast(nat, ionode_id) CALL mp_bcast(ibrav, ionode_id) CALL mp_bcast(celldm, ionode_id) IF (ibrav==0) THEN CALL mp_bcast(at, ionode_id) ENDIF IF (ntyp.GT.nat) CALL errore('read_file','ntyp.gt.nat!!',ntyp) DO nt = 1,ntyp IF (ionode) READ(1,*) i,atm(nt),amass(nt) CALL mp_bcast(i, ionode_id) IF (i.NE.nt) CALL errore('read_file','wrong data read',nt) END DO CALL mp_bcast(atm, ionode_id) CALL mp_bcast(amass, ionode_id) ALLOCATE ( ityp(nat), tau(3,nat) ) DO na=1,nat IF (ionode) READ(1,*) i,ityp(na),(tau(j,na),j=1,3) CALL mp_bcast(i, ionode_id) IF (i.NE.na) CALL errore('read_file','wrong data read',na) END DO CALL mp_bcast(ityp, ionode_id) CALL mp_bcast(tau, ionode_id) ! ALLOCATE ( phiq (3,3,nat,nat,48), zeu (3,3,nat) ) ! first=.FALSE. lrigid=.FALSE. ! ELSE ! ! check cell information with previous one ! IF (ionode) READ(1,*) ntyp1,nat1,ibrav1,(celldm1(i),i=1,6) CALL mp_bcast(ntyp1, ionode_id) CALL mp_bcast(nat1, ionode_id) CALL mp_bcast(ibrav1, ionode_id) CALL mp_bcast(celldm1, ionode_id) IF (ntyp1.NE.ntyp) CALL errore('read_file','wrong ntyp',1) IF (nat1.NE.nat) CALL errore('read_file','wrong nat',1) IF (ibrav1.NE.ibrav) CALL errore('read_file','wrong ibrav',1) DO i=1,6 IF( abs (celldm1(i)-celldm(i)) > eps8 ) & CALL errore('read_file','wrong celldm',i) END DO if (ibrav==0) then IF (ionode) read (1,'(a)') atm1 ! for compatibility IF (ionode) read (1,*) ((at1(i,j),i=1,3),j=1,3) CALL mp_bcast(at1, ionode_id) do i=1,3 do j=1,3 if( abs (at1(i,j)-at(i,j)) > eps8) & CALL errore('read_file','wrong at(i,j)',i+3*(j-1)) end do end do end if DO nt = 1,ntyp IF (ionode) READ(1,*) i,atm1,amass1 CALL mp_bcast(i, ionode_id) CALL mp_bcast(atm1, ionode_id) CALL mp_bcast(amass1, ionode_id) IF (i.NE.nt) CALL errore('read_file','wrong data read',nt) IF (atm1.NE.atm(nt)) CALL errore('read_file','wrong atm',nt) IF (abs(amass1-amass(nt)) > eps8 ) & CALL errore('read_file','wrong amass',nt) END DO DO na=1,nat IF (ionode) READ(1,*) i,ityp1,(tau1(j),j=1,3) CALL mp_bcast(i, ionode_id) CALL mp_bcast(ityp1, ionode_id) CALL mp_bcast(tau1, ionode_id) IF (i.NE.na) CALL errore('read_file','wrong data read',na) IF (ityp1.NE.ityp(na)) CALL errore('read_file','wrong ityp',na) IF ( abs (tau1(1)-tau(1,na)) > eps8 .OR. & abs (tau1(2)-tau(2,na)) > eps8 .OR. & abs (tau1(3)-tau(3,na)) > eps8 ) & CALL errore('read_file','wrong tau',na) END DO END IF ! ! nqs = 0 100 CONTINUE IF (ionode) THEN READ(1,*,iostat=ios) IF(ios==0) READ(1,'(a)',iostat=ios) line ENDIF CALL mp_bcast(ios, ionode_id) IF(ios==0) CALL mp_bcast(line, ionode_id) ! IF (ios/=0 .or. line(6:14).NE.'Dynamical') THEN IF (nqs.EQ.0) CALL errore('read_file',' stop with nqs=0 !!',1) q2 = xq(1,nqs)**2 + xq(2,nqs)**2 + xq(3,nqs)**2 IF (q2.NE.0.d0) RETURN DO WHILE (line(6:15).NE.'Dielectric') IF (ionode) READ(1,'(a)',iostat=ios) line CALL mp_bcast(ios, ionode_id) IF (ios /=0) GOTO 200 CALL mp_bcast(line,ionode_id) END DO lrigid=.TRUE. IF (ionode) THEN READ(1,*) ((epsil(i,j),j=1,3),i=1,3) READ(1,*) READ(1,*) READ(1,*) ENDIF CALL mp_bcast(epsil,ionode_id) WRITE (stdout,*) 'macroscopic fields =',lrigid WRITE (stdout,'(3f10.5)') ((epsil(i,j),j=1,3),i=1,3) IF (ionode) THEN DO na=1,nat READ(1,*) READ(1,*) ((zeu(i,j,na),j=1,3),i=1,3) WRITE (stdout,*) ' na= ', na WRITE (stdout,'(3f10.5)') ((zeu(i,j,na),j=1,3),i=1,3) END DO END IF CALL mp_bcast(zeu,ionode_id) RETURN 200 WRITE (stdout,*) ' Dielectric Tensor not found' lrigid=.FALSE. RETURN END IF ! nqs = nqs + 1 IF (ionode) THEN READ(1,*) READ(1,'(a)') line READ(line(11:75),*) (xq(i,nqs),i=1,3) READ(1,*) ENDIF CALL mp_bcast(xq(:,nqs), ionode_id) ! DO na=1,nat DO nb=1,nat IF (ionode) READ(1,*) i,j CALL mp_bcast(i, ionode_id) CALL mp_bcast(j, ionode_id) IF (i.NE.na) CALL errore('read_file','wrong na read',na) IF (j.NE.nb) CALL errore('read_file','wrong nb read',nb) DO i=1,3 IF (ionode) READ (1,*) (phir(j),phii(j),j=1,3) CALL mp_bcast(phir, ionode_id) CALL mp_bcast(phii, ionode_id) DO j = 1,3 phiq (i,j,na,nb,nqs) = CMPLX(phir(j),phii(j),kind=DP) END DO END DO END DO END DO ! go to 100 ! END SUBROUTINE read_dyn_from_file ! PHonon/PH/mix_pot.f900000644000700200004540000001525412053145632013574 0ustar marsamoscm! ! Copyright (C) 2001-2012 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine mix_potential (ndim, vout, vin, alphamix, dr2, tr2, & iter, n_iter, file_extension, conv) !----------------------------------------------------------------------- ! ! Modified Broyden's method for potential/charge density mixing ! D.D.Johnson, PRB 38, 12807 (1988) ! On input : ! ndim dimension of arrays vout, vin ! vout output potential/rho at current iteration ! vin potential/rho at previous iteration ! alphamix mixing factor (0 < alphamix <= 1) ! tr2 threshold for selfconsistency ! iter current iteration number ! n_iter number of iterations used in the mixing ! file_extension if present save previous iterations on ! file 'prefix'.'file_extension' ! otherwise keep everything in memory ! On output: ! dr2 [(vout-vin)/ndim]^2 ! vin mixed potential ! vout vout-vin ! conv true if dr2.le.tr2 USE kinds, only : DP USE mp_global, ONLY : intra_pool_comm USE mp, ONLY : mp_sum USE io_files, ONLY : diropn implicit none ! ! First the dummy variables ! character (len=256) :: file_extension integer :: ndim, iter, n_iter real(DP) :: vout (ndim), vin (ndim), alphamix, dr2, tr2 logical :: conv ! ! Here the local variables ! ! max number of iterations used in mixing: n_iter must be .le. maxter integer :: maxter parameter (maxter = 8) ! integer :: iunit, iunmix, n, i, j, iwork (maxter), info, iter_used, & ipos, inext, ndimtot ! work space containing info from previous iterations: ! must be kept in memory and saved between calls if file_extension=' ' real(DP), allocatable, save :: df (:,:), dv (:,:) ! real(DP), allocatable :: vinsave (:) real(DP) :: beta (maxter, maxter), gamma, work (maxter), norm logical :: saveonfile, opnd, exst real(DP), external :: ddot, dnrm2 ! adjustable parameters as suggested in the original paper real(DP) w (maxter), w0 data w0 / 0.01d0 /, w / maxter * 1.d0 / ! ! call start_clock ('mix_pot') if (iter.lt.1) call errore ('mix_potential', 'iter is wrong', 1) if (n_iter.gt.maxter) call errore ('mix_potential', 'n_iter too big', 1) if (ndim.le.0) call errore ('mix_potential', 'ndim .le. 0', 3) ! saveonfile = file_extension.ne.' ' ! do n = 1, ndim vout (n) = vout (n) - vin (n) enddo dr2 = dnrm2 (ndim, vout, 1) **2 ndimtot = ndim ! call mp_sum (dr2, intra_pool_comm) call mp_sum (ndimtot, intra_pool_comm) ! dr2 = (sqrt (dr2) / ndimtot) **2 conv = dr2.lt.tr2 if (saveonfile) then do iunit = 99, 1, - 1 inquire (unit = iunit, opened = opnd) iunmix = iunit if (.not.opnd) goto 10 enddo call errore ('mix_potential', 'free unit not found?!?', 1) 10 continue if (conv) then ! remove temporary file (open and close it) call diropn (iunmix, file_extension, ndim, exst) close (unit=iunmix, status='delete') call stop_clock ('mix_pot') return endif call diropn (iunmix, file_extension, ndim, exst) if (iter.gt.1.and..not.exst) then call infomsg ('mix_potential', 'file not found, restarting') iter = 1 endif allocate (df( ndim , n_iter)) allocate (dv( ndim , n_iter)) else if (iter.eq.1) then allocate (df( ndim , n_iter)) allocate (dv( ndim , n_iter)) endif if (conv) then deallocate (dv) deallocate (df) call stop_clock ('mix_pot') return endif allocate (vinsave( ndim)) endif ! ! iter_used = iter-1 if iter <= n_iter ! iter_used = n_iter if iter > n_iter ! iter_used = min (iter - 1, n_iter) ! ! ipos is the position in which results from the present iteraction ! are stored. ipos=iter-1 until ipos=n_iter, then back to 1,2,... ! ipos = iter - 1 - ( (iter - 2) / n_iter) * n_iter ! if (iter.gt.1) then if (saveonfile) then call davcio (df (1, ipos), ndim, iunmix, 1, - 1) call davcio (dv (1, ipos), ndim, iunmix, 2, - 1) endif do n = 1, ndim df (n, ipos) = vout (n) - df (n, ipos) dv (n, ipos) = vin (n) - dv (n, ipos) enddo norm = (dnrm2 (ndim, df (1, ipos), 1) ) **2 call mp_sum (norm, intra_pool_comm) norm = sqrt (norm) call dscal (ndim, 1.d0 / norm, df (1, ipos), 1) call dscal (ndim, 1.d0 / norm, dv (1, ipos), 1) endif ! if (saveonfile) then do i = 1, iter_used if (i.ne.ipos) then call davcio (df (1, i), ndim, iunmix, 2 * i + 1, - 1) call davcio (dv (1, i), ndim, iunmix, 2 * i + 2, - 1) endif enddo call davcio (vout, ndim, iunmix, 1, 1) call davcio (vin, ndim, iunmix, 2, 1) if (iter.gt.1) then call davcio (df (1, ipos), ndim, iunmix, 2 * ipos + 1, 1) call davcio (dv (1, ipos), ndim, iunmix, 2 * ipos + 2, 1) endif else call DCOPY (ndim, vin, 1, vinsave, 1) endif ! do i = 1, iter_used do j = i + 1, iter_used beta (i, j) = w (i) * w (j) * ddot (ndim, df (1, j), 1, df (1, i), 1) call mp_sum ( beta (i, j), intra_pool_comm ) enddo beta (i, i) = w0**2 + w (i) **2 enddo ! call DSYTRF ('U', iter_used, beta, maxter, iwork, work, maxter, info) call errore ('broyden', 'factorization', info) call DSYTRI ('U', iter_used, beta, maxter, iwork, work, info) call errore ('broyden', 'DSYTRI', info) ! do i = 1, iter_used do j = i + 1, iter_used beta (j, i) = beta (i, j) enddo enddo ! do i = 1, iter_used work (i) = ddot (ndim, df (1, i), 1, vout, 1) enddo call mp_sum ( work(1:iter_used), intra_pool_comm ) ! do n = 1, ndim vin (n) = vin (n) + alphamix * vout (n) enddo ! do i = 1, iter_used gamma = 0.d0 do j = 1, iter_used gamma = gamma + beta (j, i) * w (j) * work (j) enddo ! do n = 1, ndim vin (n) = vin (n) - w (i) * gamma * (alphamix * df (n, i) + dv (n, i) ) enddo enddo ! if (saveonfile) then close (iunmix, status='keep') deallocate(dv) deallocate(df) else inext = iter - ( (iter - 1) / n_iter) * n_iter call DCOPY (ndim, vout, 1, df (1, inext), 1) call DCOPY (ndim, vinsave, 1, dv (1, inext), 1) deallocate(vinsave) endif call stop_clock ('mix_pot') return end subroutine mix_potential PHonon/PH/syme.f900000644000700200004540000000452712053145632013073 0ustar marsamoscm! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !--------------------------------------------------------------------- subroutine syme (dvsym) !--------------------------------------------------------------------- ! ! This routine symmetrize the change of the potential due to an ! electric field perturbation. It is assumed that the perturbations ! are on the basis of the crystal ! ! USE fft_base, only : dfftp USE symm_base, only : nsym, s, ftau USE noncollin_module, only : nspin_lsda, nspin_mag USE kinds, only : DP implicit none complex(DP) :: dvsym (dfftp%nr1x, dfftp%nr2x, dfftp%nr3x, nspin_mag, 3) complex(DP), allocatable :: aux (:,:,:,:) ! the potential to symmetrize ! auxiliary quantity integer :: is, ri, rj, rk, i, j, k, irot, ipol, jpol ! counter on spin polarization ! the rotated points ! the point ! counter on symmetries ! counter on polarizations do is = 1, nspin_lsda do ipol = 1, 3 dvsym(:,:,:,is,ipol) = CMPLX(DBLE(dvsym(:,:,:,is,ipol)),0.d0,kind=DP) end do end do if (nsym == 1) return allocate (aux(dfftp%nr1x , dfftp%nr2x , dfftp%nr3x , 3)) do is = 1, nspin_lsda do ipol = 1, 3 aux(:,:,:,ipol) = dvsym(:,:,:,is,ipol) dvsym(:,:,:,is,ipol) = (0.d0, 0.d0) enddo ! ! symmmetrize ! do k = 1, dfftp%nr3 do j = 1, dfftp%nr2 do i = 1, dfftp%nr1 do irot = 1, nsym call ruotaijk (s(1,1,irot), ftau(1,irot), i, j, k, & dfftp%nr1, dfftp%nr2, dfftp%nr3, ri, rj, rk) ! ! ruotaijk find the rotated of i,j,k with the inverse of S ! do ipol = 1, 3 do jpol = 1, 3 dvsym(i,j,k,is,ipol) = dvsym(i,j,k,is,ipol) + & s(ipol,jpol,irot) * aux(ri,rj,rk,jpol) enddo enddo enddo enddo enddo enddo do ipol = 1, 3 dvsym(:,:,:,is,ipol) = dvsym(:,:,:,is,ipol) / DBLE(nsym) enddo enddo deallocate (aux) return end subroutine syme PHonon/PH/set_irr.f900000644000700200004540000002274112053145632013563 0ustar marsamoscm! ! Copyright (C) 2001-2003 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !--------------------------------------------------------------------- subroutine set_irr_new (xq, u, npert, nirr, eigen) !--------------------------------------------------------------------- ! ! This subroutine computes a basis for all the irreducible ! representations of the small group of q, which are contained ! in the representation which has as basis the displacement vectors. ! This is achieved by building a random hermitean matrix, ! symmetrizing it and diagonalizing the result. The eigenvectors ! give a basis for the irreducible representations of the ! small group of q. ! ! Furthermore it computes: ! 1) the small group of q ! 2) the possible G vectors associated to every symmetry operation ! 3) the matrices which represent the small group of q on the ! pattern basis. ! ! Original routine was from C. Bungaro. ! Revised Oct. 1995 by Andrea Dal Corso. ! April 1997: parallel stuff added (SdG) ! USE io_global, ONLY : stdout USE kinds, only : DP USE ions_base, ONLY : nat, tau, ntyp => nsp, ityp, amass USE cell_base, ONLY : at, bg USE symm_base, ONLY : s, sr, ftau, invs, nsym, irt, t_rev USE modes, ONLY : nsymq, minus_q, irotmq, gi, gimq, num_rap_mode, & name_rap_mode, rtau USE noncollin_module, ONLY : noncolin, nspin_mag USE spin_orb, ONLY : domag USE constants, ONLY: tpi USE control_ph, ONLY : lgamma, search_sym USE control_flags, ONLY : iverbosity USE random_numbers, ONLY : randy USE rap_point_group, ONLY : name_rap #ifdef __MPI use mp, only: mp_bcast use io_global, only : ionode_id use mp_global, only : intra_image_comm #endif implicit none ! ! first the dummy variables ! real(DP), INTENT(IN) :: xq (3) ! input: the q point complex(DP), INTENT(OUT) :: u(3*nat, 3*nat) INTEGER, INTENT(OUT) :: npert(3*nat), nirr REAL(DP), INTENT(OUT) :: eigen(3*nat) ! ! here the local variables ! integer :: na, nb, imode, jmode, ipert, jpert, nsymtot, imode0, & irr, ipol, jpol, isymq, irot, sna, isym ! counters and auxiliary variables integer :: info, mode_per_rap(0:12), count_rap(0:12), rap, init, pos, irap, & num_rap_aux( 3 * nat ), ierr real(DP) :: modul, arg, eig(3*nat) ! the eigenvalues of dynamical matrix ! the modulus of the mode ! the argument of the phase complex(DP) :: wdyn (3, 3, nat, nat), phi (3 * nat, 3 * nat), & wrk_u (3, nat), wrk_ru (3, nat), fase ! the dynamical matrix ! the dynamical matrix with two indices ! pattern ! rotated pattern ! the phase factor logical :: magnetic_sym magnetic_sym=noncolin.AND.domag ! ! then we generate a random hermitean matrix ! arg = randy(0) call random_matrix_new (irt,nsymq,minus_q,irotmq,nat,wdyn,lgamma) !call write_matrix('random matrix',wdyn,nat) ! ! symmetrize the random matrix with the little group of q ! call symdynph_gq_new (xq,wdyn,s,invs,rtau,irt,nsymq,nat,irotmq,minus_q) !call write_matrix('symmetrized matrix',wdyn,nat) ! ! Diagonalize the symmetrized random matrix. ! Transform the symmetrized matrix, currently in crystal coordinates, ! in cartesian coordinates. ! do na = 1, nat do nb = 1, nat call trntnsc( wdyn(1,1,na,nb), at, bg, 1 ) enddo enddo ! ! We copy the dynamical matrix in a bidimensional array ! do na = 1, nat do nb = 1, nat do ipol = 1, 3 imode = ipol + 3 * (na - 1) do jpol = 1, 3 jmode = jpol + 3 * (nb - 1) phi (imode, jmode) = wdyn (ipol, jpol, na, nb) enddo enddo enddo enddo ! ! Diagonalize ! call cdiagh (3 * nat, phi, 3 * nat, eigen, u) ! ! We adjust the phase of each mode in such a way that the first ! non zero element is real ! do imode = 1, 3 * nat do na = 1, 3 * nat modul = abs (u(na, imode) ) if (modul.gt.1d-9) then fase = u (na, imode) / modul goto 110 endif enddo call errore ('set_irr', 'one mode is zero', imode) 110 do na = 1, 3 * nat u (na, imode) = - u (na, imode) * CONJG(fase) enddo enddo ! ! We have here a test which writes eigenvectors and eigenvalues ! if (iverbosity.eq.1) then npert=1 do imode=1,3*nat WRITE( stdout, '(2x,"autoval = ", e10.4)') eigen(imode) CALL write_modes(imode,imode-1) end do end if IF (search_sym) THEN CALL find_mode_sym_new (u, eigen, tau, nat, nsymq, sr, irt, xq, & rtau, amass, ntyp, ityp, 0, .FALSE., .TRUE., num_rap_mode, ierr) ! ! Order the modes so that we first make all those that belong to the first ! representation, then the second ect. ! ! ! First count, for each irreducible representation, how many modes ! belong to that representation. Modes that could not be classified ! have num_rap_mode 0. ! mode_per_rap=0 DO imode=1,3*nat mode_per_rap(num_rap_mode(imode))= & mode_per_rap(num_rap_mode(imode))+1 ENDDO ! ! The position of each mode on the list is the following: ! The positions from 1 to mode_per_rap(0) contain the modes that transform ! according to the first representation. From mode_per_rap(1)+1 to ! mode_per_rap(1) + mode_per_rap(2) the mode that transform according ! to the second ecc. ! count_rap=1 DO imode=1,3*nat rap=num_rap_mode(imode) IF (rap>12) call errore('set_irr',& 'problem with the representation',1) ! ! Determine the first position for the representation rap ! init=0 DO irap=0,rap-1 init=init+mode_per_rap(irap) ENDDO ! ! Determine in which position to put this mode. count_rap keep into ! account how many modes of that representation we have already ! assigned ! pos=init+count_rap(rap) ! ! the eigenvalue, the mode and the number of its representation are ! copied in the auxiliary list ! ! eig(pos)=eigen(imode) phi(:,pos)=u(:,imode) num_rap_aux(pos)=num_rap_mode(imode) ! ! Update the number of modes already found for a representation ! count_rap(rap)=count_rap(rap)+1 ENDDO ! ! Copy the new exchanged array in the old ones ! eigen=eig u=phi num_rap_mode=num_rap_aux ! ! If two almost degenerate modes have been assigned to different ! representations, we force them to be close in the list independently ! from their representation in order not to change previous behaviour ! of the code. These instructions should not be needed. ! DO imode=1,3*nat-1 DO jmode = imode+1, 3*nat IF ((num_rap_mode(imode) /= num_rap_mode(jmode)).AND. & (ABS(eigen(imode) - eigen(jmode))/ & (ABS(eigen(imode)) + ABS (eigen (jmode) )) < 1.d-4) ) THEN WRITE(stdout,'("Eigenvectors exchange needed",2i5)') imode, & jmode eig(1)=eigen(jmode) phi(:,1)=u(:,jmode) num_rap_aux(1)=num_rap_mode(jmode) eigen(jmode)=eigen(imode+1) u(:,jmode)=u(:,imode+1) num_rap_mode(jmode)=num_rap_mode(imode+1) eigen(imode+1)=eig(1) u(:,imode+1)=phi(:,1) num_rap_mode(imode+1)=num_rap_aux(1) ENDIF ENDDO ENDDO ENDIF ! ! Here we count the irreducible representations and their dimensions do imode = 1, 3 * nat ! initialization npert (imode) = 0 enddo nirr = 1 npert (1) = 1 do imode = 2, 3 * nat if (abs (eigen (imode) - eigen (imode-1) ) / (abs (eigen (imode) ) & + abs (eigen (imode-1) ) ) .lt.1.d-4) then npert (nirr) = npert (nirr) + 1 else nirr = nirr + 1 npert (nirr) = 1 endif enddo IF (search_sym) THEN ! ! Here we set the name of the representation for each mode ! name_rap_mode=' ' DO imode = 1, 3*nat IF (num_rap_mode(imode) > 0 ) & name_rap_mode(imode)=name_rap(num_rap_mode(imode)) ENDDO ENDIF ! Note: the following lines are for testing purposes ! ! nirr = 1 ! npert(1)=1 ! do na=1,3*nat/2 ! u(na,1)=(0.d0,0.d0) ! u(na+3*nat/2,1)=(0.d0,0.d0) ! enddo ! u(1,1)=(-1.d0,0.d0) ! WRITE( stdout,'(" Setting mode for testing ")') ! do na=1,3*nat ! WRITE( stdout,*) u(na,1) ! enddo ! nsymq=1 ! minus_q=.false. #ifdef __MPI ! ! parallel stuff: first node broadcasts everything to all nodes ! 400 continue call mp_bcast (gi, ionode_id, intra_image_comm) call mp_bcast (gimq, ionode_id, intra_image_comm) call mp_bcast (u, ionode_id, intra_image_comm) call mp_bcast (nsymq, ionode_id, intra_image_comm) call mp_bcast (npert, ionode_id, intra_image_comm) call mp_bcast (nirr, ionode_id, intra_image_comm) call mp_bcast (irotmq, ionode_id, intra_image_comm) call mp_bcast (minus_q, ionode_id, intra_image_comm) call mp_bcast (num_rap_mode, ionode_id, intra_image_comm) call mp_bcast (name_rap_mode, ionode_id, intra_image_comm) #endif return end subroutine set_irr_new PHonon/PH/raman_mat.f900000644000700200004540000002517312053145632014055 0ustar marsamoscm! ! Copyright (C) 2001-2007 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine raman_mat !----------------------------------------------------------------------- ! ! Reads on the disk all the necessary wavefunctions and computes ! the raman tensor ! USE kinds, ONLY : DP USE becmod, ONLY : calbec USE constants,ONLY : e2, fpi USE cell_base,ONLY : at, bg, omega, tpiba USE gvect, ONLY : g USE klist, ONLY : wk, xk USE io_files, ONLY : iunigk USE ions_base,ONLY : nat USE symme, ONLY : symtensor3 USE uspp, ONLY : nkb, vkb USE wvfct, ONLY : npw, npwx, nbnd, igk USE wavefunctions_module, ONLY: evc USE eqv, ONLY : dvpsi USE phus, ONLY : becp1, alphap USE control_ph, ONLY : nbnd_occ USE units_ph, ONLY : lrdwf, iudwf, lrwfc, iuwfc USE qpoint, ONLY : npwq, nksq USE ramanm, ONLY : ramtns, jab, a1j, a2j, lrd2w, iud2w USE mp_global, ONLY : inter_pool_comm, intra_pool_comm USE mp, ONLY : mp_sum implicit none logical :: wr_all integer :: ik, ig, ipa, ipb, icr, jcr, iat, ibnd, jbnd, imod, nrec, & il, ntm, ipol ! counter on k-points ! counter on electric field polarizations ! counter on electric field polarizations ! counter on cartesian coordinates ! counter on cartesian coordinates ! counter on atoms ! counter on bands ! counter on atomic displacement mode ! record number real(DP) , allocatable :: wrk (:,:,:), matram(:,:,:,:), matw(:,:,:,:,:) ! working array ! the Raman-tensor: the first two indexes referes to the electric fields, ! the last two to the atomic displacemts ! components of the Raman-tensor: used only for testing purposes real(DP) :: weight, tmp ! weight in the summation over k-points ! working space complex(DP) , allocatable :: uact(:,:), chif(:,:,:), & depsi (:,:,:), auxg(:), evc_sw (:,:), aux1 (:,:), & ps (:,:,:,:), becp1_sw (:,:), alphap_sw (:,:,:) ! pattern of atomic displacements ! array of wavefunctions ! swap space complex(DP) :: tmpc ! the scalar product function complex(DP), EXTERNAL :: zdotc allocate (wrk (6,3*nat,2) ) allocate (matram (3,3,3,nat) ) allocate (matw (3,3,3,nat,4) ) allocate (uact (3*nat,3*nat) ) allocate (chif (npwx,nbnd,6) ) allocate (depsi (npwx,nbnd,3) ) allocate (auxg (npwx) ) allocate (evc_sw (npwx,nbnd) ) allocate (aux1 (npwx,nbnd) ) allocate (ps (nbnd,nbnd,3,3)) allocate (becp1_sw (nkb,nbnd) ) allocate (alphap_sw (nkb,nbnd,3) ) ! ! Set the atomic displacement pattern ( crystal coordinates ) ! uact (:,:) = (0.d0, 0.d0) do iat = 0, nat - 1 do icr = 1, 3 do jcr = 1, 3 uact (3*iat + jcr, 3*iat + icr) = CMPLX(at (jcr, icr), 0.d0,kind=DP) enddo enddo enddo wrk (:,:,:) = 0.d0 if (nksq.gt.1) rewind (unit = iunigk) ! ! The raman tensor is computed as the sum of three different contribution ! These contributions are calculated in the following loop and stored ! in the two different arrays wrk(:,:,i),i=1,2 ( this may be usefull while ! testing ). ! do ik = 1, nksq ! ! Using weight = 2.d0*wk(ik)*e2, calculates the third derivative of the ! energy with respect to atomic displacemements and with respect to two ! electric fields (units are Bohr^2). ! Using weight = -2.d0*wk(ik)*e2*fpi/omega, calculates the derivative ! of the dielectric constants with respect to atomic-displacem ! (units are Bohr^-1 ). ! weight = -2.d0*wk(ik)*e2 weight = - 2.d0 * wk (ik) * e2 * fpi / omega if (nksq.gt.1) read (iunigk) npw, igk npwq = npw if (nksq.gt.1) call davcio (evc, lrwfc, iuwfc, ik, -1) call init_us_2 (npw, igk, xk (1,ik), vkb) do ipa = 1, 3 nrec = (ipa - 1) * nksq + ik call davcio (depsi (1, 1, ipa), lrdwf, iudwf, nrec, -1) enddo do ipa = 1, 3 do ipb = 1, 3 do ibnd = 1, nbnd_occ (ik) do jbnd = 1, nbnd_occ (ik) ps (ibnd, jbnd, ipa, ipb) = & zdotc (npwq, depsi (1, ibnd, ipa), 1, & depsi (1, jbnd, ipb), 1) enddo enddo enddo enddo #ifdef __MPI call mp_sum ( ps, intra_pool_comm ) #endif do ipa = 1, 6 nrec = (ipa - 1) * nksq + ik call davcio (chif (1, 1, ipa), lrd2w, iud2w, nrec, -1) enddo do ipa = 1, 6 do ibnd = 1, nbnd_occ (ik) auxg (:) = (0.d0, 0.d0) do jbnd = 1, nbnd_occ (ik) tmpc = ps (jbnd, ibnd, a1j (ipa), a2j (ipa)) call zaxpy (npwq, tmpc, evc (1, jbnd), 1, auxg, 1) enddo call daxpy (2 * npwq, -1.d0, auxg, 1, chif (1, ibnd, ipa), 1) enddo enddo do imod = 1, 3 * nat call dvqpsi_us (ik, uact (1, imod),.false. ) do ipa = 1, 6 tmp = 0.d0 do ibnd = 1, nbnd_occ (ik) tmp = tmp + weight * DBLE( zdotc(npwq, & chif (1, ibnd, ipa), 1, dvpsi (1, ibnd), 1) ) enddo wrk (ipa, imod, 1) = wrk (ipa, imod, 1) + tmp enddo enddo ! ! evc, becp1, alphap are written into a swap space ! if (nksq.eq.1) call zcopy (npwx * nbnd, evc, 1, evc_sw, 1) call zcopy (nkb * nbnd, becp1(ik)%k, 1, becp1_sw, 1) DO ipol=1,3 call zcopy (nkb * nbnd, alphap (ipol, ik)%k, 1, alphap_sw(1,1,ipol), 1) ENDDO do ipa = 1, 3 nrec = (ipa - 1) * nksq + ik call davcio (chif (1, 1, ipa), lrdwf, iudwf, nrec, -1) enddo do imod = 1, 3 * nat do ipa = 1, 3 ! ! initializes some variables used by dvqpsi_us ! call zcopy (npwx * nbnd, chif (1, 1, ipa), 1, evc, 1) call calbec (npw, vkb, evc, becp1(ik) ) do ipb = 1, 3 do ibnd = 1, nbnd do ig = 1, npw aux1 (ig, ibnd) = evc(ig,ibnd) * & tpiba * (0.d0,1.d0) * & ( xk(ipb,ik) + g(ipb,igk(ig)) ) enddo enddo call calbec (npw, vkb, aux1, alphap (ipb,ik) ) enddo call dvqpsi_us (ik, uact (1, imod),.false. ) do ipb = 1, ipa tmp = 0.d0 do ibnd = 1, nbnd_occ (ik) tmp = tmp + weight * DBLE(zdotc (npwq, & chif (1, ibnd, ipb), 1, dvpsi (1, ibnd), 1) ) enddo wrk (jab (ipa, ipb), imod, 2) = & wrk (jab (ipa, ipb), imod, 2) + tmp enddo enddo enddo ! ! evc, becp1, alphap are restored to their original value ! if (nksq.eq.1) call zcopy (npwx * nbnd, evc_sw, 1, evc, 1) call zcopy (nkb * nbnd, becp1_sw, 1, becp1(ik)%k, 1) do ipol=1,3 call zcopy (nkb * nbnd, alphap_sw(1,1,ipol), 1, alphap(ipol, ik)%k, 1) enddo enddo #ifdef __MPI call mp_sum( wrk, intra_pool_comm ) call mp_sum( wrk, inter_pool_comm ) #endif do iat = 1, nat do icr = 1, 3 imod = icr + (iat - 1) * 3 do ipa = 1, 3 do ipb = 1, ipa tmp = wrk (jab (ipa, ipb), imod, 1) + & wrk (jab (ipa, ipb), imod, 2) matw (ipa, ipb, icr, iat, 1) = tmp matw (ipb, ipa, icr, iat, 1) = tmp do il = 1, 2 matw (ipa, ipb, icr, iat, il + 1) = & wrk (jab (ipa, ipb), imod, il) matw (ipb, ipa, icr, iat, il + 1) = & wrk (jab (ipa, ipb), imod, il) enddo enddo enddo enddo enddo ! ! wr_all =.true. ==> writes the two contributions before and after ! symmetrization (used for testing purposes only ) ! wr_all = .false. ntm = 1 if (wr_all ) ntm = 3 do il = 1, ntm call dcopy(27*nat,matw(1,1,1,1,il),1,matram,1) if (wr_all ) then if (il.eq.1) then write(6,'(/,10x,''Raman tensor: Total '',/)') else write(6,'(/,10x,''Raman tensor: contribution # '',i3,/)') & il - 1 endif write(6,'(/,10x,''Unsymmetrized in crystal axis '',/)') call write_raman(matram) endif ! ! Symmetrizes the Raman tensor ! NOte that the output matrix is in cartesian axis ! call symtensor3 ( nat, matram ) if (wr_all ) then write(6,'(/,10x,''Symmetrized in cartesian axis '',/)') call write_raman(matram) endif ! write(6,'(/,10x,''Raman tensor (au^-1) in cartesian axis '',/)') ! if (il == 1) ramtns(:,:,:,:) = matram(:,:,:,:) if (wr_all ) call write_raman(matram) do iat = 1, nat write(6,'(10x,'' atom '',i6)') iat do icr = 1, 3 do ipb = 1, 3 write(6,'(10x,''('',3f18.9,'' )'')') & (matram(ipa,ipb,icr,iat),ipa=1,3) enddo write(6,'(10x)') enddo enddo enddo ! ! write Raman tensor dchi/du = (omega/4pi)*deps/du in A^2 ! it may not be written to file fildyn if trans=.false. ! call write_ramtns (6, ramtns) ! deallocate (wrk ) deallocate (matram ) deallocate (matw ) deallocate (uact ) deallocate (chif ) deallocate (depsi ) deallocate (auxg ) deallocate (evc_sw ) deallocate (aux1 ) deallocate (ps ) deallocate (becp1_sw ) deallocate (alphap_sw ) return end subroutine raman_mat ! !----------------------------------------------------------------------- subroutine write_raman (matram) !----------------------------------------------------------------------- ! use kinds, only : DP USE ions_base, ONLY: nat USE ramanm, ONLY : a1j, a2j implicit none real(DP) :: matram(3,3,3,nat) integer :: icr, iat, ipa character (len=2) :: ch(3), ch2(6) data ch /'X','Y','Z'/ data ch2 /'XX','YY','ZZ','XY','YZ','ZX'/ write(6,'('' at'',7x,3(a2,10x),3x,3(a2,10x) )') & ( ch2 (icr), icr = 1, 6) do iat = 1, nat write(6,'(1x)') do icr = 1, 3 write(6,'(1x,i3,1x,a1,'':'',3f12.6,3x,3f12.6)') & iat, ch (icr), & (matram (a1j (ipa), a2j (ipa), icr, iat), ipa=1,6) enddo enddo return end subroutine write_raman PHonon/PH/generate_dynamical_matrix_c.f900000644000700200004540000000673612053145632017623 0ustar marsamoscm! ! Copyright (C) 2003-2010 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine generate_dynamical_matrix & (nat, nsym, s, invs, irt, at, bg, n_diff_sites, equiv_atoms, & has_equivalent, dyn) !----------------------------------------------------------------------- ! ! generate the complete dynamical matrix from independent modes only ! Input: dyn = irreducible dyn.mat. Output: dyn = complete dyn.mat. ! USE kinds, only : DP implicit none integer :: nat, nsym, n_diff_sites, irt(48,nat), invs(48), & equiv_atoms(nat,nat), s(3,3,48), has_equivalent(nat) real(DP) :: at(3,3), bg(3,3) complex(DP) :: dyn(3*nat,3*nat) ! integer :: isym, na, nb, ni, nj, sni, snj, smu_i, smu_j, & i, j, k, l, mu_k, mu_l complex(DP), allocatable :: irreducible_dyn(:,:) complex(DP) :: work(3,3) logical :: no_equivalent_atoms integer, allocatable ::done(:,:) ! no_equivalent_atoms=.true. do na = 1,nat no_equivalent_atoms = no_equivalent_atoms .and. has_equivalent(na).eq.0 end do if (no_equivalent_atoms) return ! allocate ( irreducible_dyn( 3*nat, 3*nat)) call zcopy(3*nat*3*nat,dyn,1,irreducible_dyn,1) ! do na = 1,nat if (has_equivalent(na).eq.0 ) then do nb = 1,nat do i = 1,3 do j = 1,3 work(i,j) = irreducible_dyn(3*(na-1)+i,3*(nb-1)+j) end do end do ! ! transform to crystal axis ! call trntnsc(work,at,bg,-1) do i = 1,3 do j = 1,3 irreducible_dyn(3*(na-1)+i,3*(nb-1)+j) = work(i,j) end do end do end do end if end do ! allocate (done( 3*nat, 3*nat)) do smu_i = 1,3*nat do smu_j = 1,3*nat dyn(smu_i,smu_j) = (0.d0,0.d0) done(smu_i,smu_j)= 0 end do end do ! do isym = 1,nsym do na = 1,n_diff_sites ni = equiv_atoms(na,1) sni = irt(isym,ni) do i = 1,3 smu_i = 3*(sni-1)+i do nj = 1,nat snj = irt(isym,nj) do j = 1,3 smu_j = 3*(snj-1)+j if (done(smu_i,smu_j).eq.0) then do k = 1,3 mu_k = 3*(ni-1)+k do l = 1,3 mu_l = 3*(nj-1)+l dyn(smu_i,smu_j) = dyn(smu_i,smu_j) + & s(i,k,invs(isym)) * s(j,l,invs(isym)) * & irreducible_dyn(mu_k,mu_l) ! rotation matrices are S^-1 end do end do done(smu_i,smu_j)=1 end if end do end do end do end do end do ! deallocate(done) deallocate(irreducible_dyn) ! do na = 1,nat do nb = 1,nat do i = 1,3 do j = 1,3 work(i,j) = dyn(3*(na-1)+i,3*(nb-1)+j) end do end do ! back to cartesian axes call trntnsc(work,at,bg, 1) do i = 1,3 do j = 1,3 dyn(3*(na-1)+i,3*(nb-1)+j) = work(i,j) end do end do end do end do ! return end subroutine generate_dynamical_matrix PHonon/PH/drhodvus.f900000644000700200004540000001050412053145632013744 0ustar marsamoscm! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine drhodvus (irr, imode0, dvscfin, npe) !----------------------------------------------------------------------- ! ! This subroutine calculates the term of the dynamical matrix ! which comes from the interaction of the change of the self ! consistent potential with the change of the charge density ! at fixed wavefunctions. ! See Eq.B36 of PRB 64, 235118 (2001). ! In the PAW case this part of the dynamical matrix has an additional ! contribution. ! ! USE kinds, ONLY : DP USE ions_base, ONLY : nat, ntyp=>nsp, ityp USE cell_base, ONLY : omega USE ions_base, ONLY : nat USE fft_base, ONLY : dfftp USE uspp, ONLY : okvan USE io_global, ONLY : stdout USE uspp_param, ONLY : upf, nh USE paw_variables, ONLY : okpaw USE noncollin_module, ONLY : nspin_mag USE modes, ONLY : npert, nirr, u USE dynmat, ONLY : dyn, dyn_rec USE phus, ONLY : becsumort, int3_paw USE units_ph, ONLY : iudrhous, lrdrhous USE mp_global, ONLY : inter_pool_comm, intra_pool_comm USE mp, ONLY : mp_sum implicit none integer :: irr, imode0, npe ! input: the irreducible representation ! input: starting position of this represe ! input: the number of perturbations complex(DP) :: dvscfin (dfftp%nnr, nspin_mag, npe) ! input: the change of V_Hxc integer :: ipert, irr1, mode0, mu, is, nu_i, nu_j, nrtot, & ih, jh, ijh, na, nt ! counters ! mode0: starting position of the represention ! nrtot: the total number of mesh points complex(DP) :: dyn1 (3 * nat, 3 * nat) ! the dynamical matrix complex(DP), allocatable :: drhous (:,:) ! the change of the charge complex(DP), external :: zdotc if (.not.okvan) then dyn_rec=(0.0_DP,0.0_DP) return endif call start_clock ('drhodvus') allocate (drhous ( dfftp%nnr, nspin_mag)) dyn1 (:,:) = (0.d0, 0.d0) nrtot = dfftp%nr1 * dfftp%nr2 * dfftp%nr3 mode0 = 0 do irr1 = 1, nirr do ipert = 1, npert (irr1) nu_j = mode0 + ipert call davcio (drhous, lrdrhous, iudrhous, nu_j, - 1) do mu = 1, npert (irr) nu_i = imode0 + mu dyn1 (nu_i, nu_j) = dyn1 (nu_i, nu_j) + & zdotc (dfftp%nnr*nspin_mag,dvscfin(1,1,mu),1,drhous, 1) & * omega / DBLE (nrtot) enddo enddo mode0 = mode0 + npert (irr1) enddo deallocate (drhous) #ifdef __MPI ! ! collect contributions from all pools (sum over k-points) ! call mp_sum ( dyn1, inter_pool_comm ) call mp_sum ( dyn1, intra_pool_comm ) #endif ! ! PAW contribution: this part of the dynamical matrix is present only ! with PAW. PAW and US dynamical matrices differ only at this point. ! IF (okpaw) THEN mode0 = 0 do irr1 = 1, nirr do ipert = 1, npert (irr1) nu_j = mode0 + ipert do mu = 1, npert (irr) nu_i = imode0 + mu do nt=1,ntyp if (upf(nt)%tpawp) then ijh=0 do ih=1,nh(nt) do jh=ih,nh(nt) ijh=ijh+1 do na=1,nat if (ityp(na)==nt) then do is = 1, nspin_mag dyn1(nu_i,nu_j)=dyn1(nu_i,nu_j)+ & CONJG(int3_paw(ih,jh,mu,na,is))* & becsumort(ijh,na,is,nu_j) enddo endif enddo enddo enddo endif enddo enddo enddo mode0 = mode0 + npert (irr1) enddo endif ! WRITE( stdout,*) 'drhodvus dyn1, dyn' ! call tra_write_matrix('drhodvus dyn1',dyn1,u,nat) ! call tra_write_matrix('drhodvus dyn',dyn,u,nat) ! call stop_ph(.true.) dyn (:,:) = dyn (:,:) + dyn1 (:,:) dyn_rec(:,:) = dyn1(:,:) call stop_clock ('drhodvus') return end subroutine drhodvus PHonon/PH/symdynph_gq.f900000644000700200004540000001240012053145632014445 0ustar marsamoscm! ! Copyright (C) 2001-2012 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine symdynph_gq_new (xq, phi, s, invs, rtau, irt, nsymq, & nat, irotmq, minus_q) !----------------------------------------------------------------------- ! ! This routine receives as input an unsymmetrized dynamical ! matrix expressed on the crystal axes and imposes the symmetry ! of the small group of q. Furthermore it imposes also the symmetry ! q -> -q+G if present. ! ! USE kinds, only : DP USE constants, ONLY: tpi implicit none ! ! The dummy variables ! integer :: nat, s (3, 3, 48), irt (48, nat), invs (48), & nsymq, irotmq ! input: the number of atoms ! input: the symmetry matrices ! input: the rotated of each vector ! input: the small group of q ! input: the inverse of each matrix ! input: the order of the small gro ! input: the rotation sending q -> real(DP) :: xq (3), rtau (3, 48, nat) ! input: the q point ! input: the R associated at each t logical :: minus_q ! input: true if a symmetry q->-q+G complex(DP) :: phi (3, 3, nat, nat) ! inp/out: the matrix to symmetrize ! ! local variables ! integer :: isymq, sna, snb, irot, na, nb, ipol, jpol, lpol, kpol, & iflb (nat, nat) ! counters, indices, work space real(DP) :: arg ! the argument of the phase complex(DP) :: phip (3, 3, nat, nat), work (3, 3), fase, faseq (48) ! work space, phase factors ! ! We start by imposing hermiticity ! do na = 1, nat do nb = 1, nat do ipol = 1, 3 do jpol = 1, 3 phi (ipol, jpol, na, nb) = 0.5d0 * (phi (ipol, jpol, na, nb) & + CONJG(phi (jpol, ipol, nb, na) ) ) phi (jpol, ipol, nb, na) = CONJG(phi (ipol, jpol, na, nb) ) enddo enddo enddo enddo ! ! If no other symmetry is present we quit here ! if ( (nsymq == 1) .and. (.not.minus_q) ) return ! ! Then we impose the symmetry q -> -q+G if present ! if (minus_q) then do na = 1, nat do nb = 1, nat do ipol = 1, 3 do jpol = 1, 3 work(:,:) = (0.d0, 0.d0) sna = irt (irotmq, na) snb = irt (irotmq, nb) arg = 0.d0 do kpol = 1, 3 arg = arg + (xq (kpol) * (rtau (kpol, irotmq, na) - & rtau (kpol, irotmq, nb) ) ) enddo arg = arg * tpi fase = CMPLX(cos (arg), sin (arg) ,kind=DP) do kpol = 1, 3 do lpol = 1, 3 work (ipol, jpol) = work (ipol, jpol) + & s (ipol, kpol, irotmq) * s (jpol, lpol, irotmq) & * phi (kpol, lpol, sna, snb) * fase enddo enddo phip (ipol, jpol, na, nb) = (phi (ipol, jpol, na, nb) + & CONJG( work (ipol, jpol) ) ) * 0.5d0 enddo enddo enddo enddo phi = phip endif ! ! Here we symmetrize with respect to the small group of q ! if (nsymq == 1) return iflb (:, :) = 0 do na = 1, nat do nb = 1, nat if (iflb (na, nb) == 0) then work(:,:) = (0.d0, 0.d0) do isymq = 1, nsymq irot = isymq sna = irt (irot, na) snb = irt (irot, nb) arg = 0.d0 do ipol = 1, 3 arg = arg + (xq (ipol) * (rtau (ipol, irot, na) - & rtau (ipol, irot, nb) ) ) enddo arg = arg * tpi faseq (isymq) = CMPLX(cos (arg), sin (arg) ,kind=DP) do ipol = 1, 3 do jpol = 1, 3 do kpol = 1, 3 do lpol = 1, 3 work (ipol, jpol) = work (ipol, jpol) + & s (ipol, kpol, irot) * s (jpol, lpol, irot) & * phi (kpol, lpol, sna, snb) * faseq (isymq) enddo enddo enddo enddo enddo do isymq = 1, nsymq irot = isymq sna = irt (irot, na) snb = irt (irot, nb) do ipol = 1, 3 do jpol = 1, 3 phi (ipol, jpol, sna, snb) = (0.d0, 0.d0) do kpol = 1, 3 do lpol = 1, 3 phi (ipol, jpol, sna, snb) = phi (ipol, jpol, sna, snb) & + s (ipol, kpol, invs (irot) ) * s (jpol, lpol, invs (irot) ) & * work (kpol, lpol) * CONJG(faseq (isymq) ) enddo enddo enddo enddo iflb (sna, snb) = 1 enddo endif enddo enddo phi (:, :, :, :) = phi (:, :, :, :) / DBLE(nsymq) return end subroutine symdynph_gq_new PHonon/PH/check_initial_status.f900000644000700200004540000003423412053145632016305 0ustar marsamoscm! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- SUBROUTINE check_initial_status(auxdyn) !----------------------------------------------------------------------- ! ! This routine checks the initial status of the phonon run and prepares ! the control of the dispersion calculation. The grid is determined ! by the following variables: ! nqs : the number of q points ! x_q : the coordinates of the q points ! comp_iq : =1 if this q point is calculated in this run, 0 otherwise ! done_iq : =1 if already calculated, 0 otherwise ! rep_iq : for each q point how many irreducible representations ! done_rep_iq : =1 if the representation has been already calculated ! nfs : the number of imaginary frequencies ! The last four variables are calculated only at gamma if fpol is .true. ! If recover is true this routine checks also that the control parameters ! read in input match the values given in the recover file. ! Finally it sets the variable: ! done_bands : if true the bands have been already calculated for this q ! USE io_global, ONLY : stdout USE control_flags, ONLY : modenum USE ions_base, ONLY : nat USE io_files, ONLY : tmp_dir USE lsda_mod, ONLY : nspin USE scf, ONLY : rho USE disp, ONLY : nqs, x_q, comp_iq, comp_irr_iq USE qpoint, ONLY : xq USE output, ONLY : fildyn USE control_ph, ONLY : ldisp, recover, done_bands, & start_q, last_q, current_iq, tmp_dir_ph, lgamma, & ext_recover, ext_restart, tmp_dir_phq, lqdir, & start_irr, last_irr, newgrid USE save_ph, ONLY : tmp_dir_save USE ph_restart, ONLY : ph_readfile, check_status_run, init_status_run, & ph_writefile USE save_ph, ONLY : save_ph_input_variables USE io_rho_xml, ONLY : write_rho USE mp_global, ONLY : nimage, my_image_id, intra_image_comm USE io_global, ONLY : ionode, ionode_id USE io_files, ONLY : prefix USE mp, ONLY : mp_bcast USE xml_io_base, ONLY : create_directory USE mp_global, ONLY : mp_global_end USE el_phon, ONLY : elph_mat ! USE acfdtest, ONLY : acfdt_is_active, acfdt_num_der ! IMPLICIT NONE ! CHARACTER (LEN=256) :: auxdyn, filename CHARACTER (LEN=6), EXTERNAL :: int_to_char LOGICAL :: exst INTEGER :: iq, iq_start, ierr INTEGER :: iu ! ! Initialize local variables ! tmp_dir=tmp_dir_ph ! ! ... Checking the status of the calculation ! IF (recover) THEN ! ! check if a recover file exists. In this case the first q point is ! the current one. ! IF (.NOT.ext_recover.AND..NOT.ext_restart) THEN iq_start=start_q done_bands=.FALSE. ELSE iq_start=current_iq ENDIF ! ! check which representation files are available on the disk and ! sets which q points and representations have been already calculated ! CALL check_status_run() ! ! write the information on output ! IF (last_q<1.OR.last_q>nqs) last_q=nqs IF (iq_start<=last_q.AND.iq_start>0) THEN WRITE(stdout, & '(5x,i4," /",i4," q-points for this run, from", i3,& & " to", i3,":")') last_q-iq_start+1, nqs, iq_start, last_q WRITE(stdout, '(5x," N xq(1) xq(2) xq(3) " )') DO iq = 1, nqs WRITE(stdout, '(5x,i3, 3f14.9,l6)') iq, x_q(1,iq), x_q(2,iq), & x_q(3,iq) END DO WRITE(stdout, *) ELSEIF (iq_start>last_q) THEN WRITE(stdout, & '(5x,"Starting q",i4," larger than total number of q points", i4, & & " or of last q ", i3)') iq_start, nqs, last_q ELSEIF (iq_start<0) THEN CALL errore('check_initial_status','wrong iq_start',1) ENDIF ENDIF ! ! Create a new directory where the ph variables are saved and copy ! the charge density there. !!!!!!!!!!!!!!!!!!!!!!!! ACFDT TEST !!!!!!!!!!!!!!!! IF (acfdt_is_active) THEN ! ACFDT -test always write rho on file IF (acfdt_num_der) THEN CALL write_rho( rho, nspin ) ELSE IF ((ldisp.OR..NOT.lgamma.OR.modenum/=0).AND.(.NOT.lqdir)) & CALL write_rho( rho, nspin ) ENDIF ELSE ! this is the standard treatment IF ( ( ( ldisp .OR. .NOT.lgamma .OR. modenum/=0 ) .AND. (.NOT.lqdir) ) & .OR. newgrid ) CALL write_rho( rho, nspin ) ENDIF !!!!!!!!!!!!!!!!!!!!!!!! END OF ACFDT TEST !!!!!!!!!!!!!!!! ! CALL save_ph_input_variables() ! IF (.NOT.recover) THEN ! ! recover file not found or not looked for ! done_bands=.FALSE. iq_start=start_q IF (ldisp) THEN ! ! ... Calculate the q-points for the dispersion ! IF(elph_mat) then CALL q_points_wannier() ELSE CALL q_points() END IF IF (last_q<1.or.last_q>nqs) last_q=nqs ! ELSE ! nqs = 1 last_q = 1 ALLOCATE(x_q(3,1)) x_q(:,1)=xq(:) ! END IF ! ! This routine initialize the grid control in order to ! calculate all q and all representations. The representations are ! written on file and read again by phq_setup. ! CALL init_status_run() CALL init_representations() IF ((start_irr==0).AND.(last_irr==0)) THEN CALL ph_writefile('init',0) CALL clean_pw(.FALSE.) CALL close_files(.FALSE.) CALL mp_global_end() STOP ENDIF ! END IF ! ! Set the q points to calculate. If there is the recover file, start from ! the q point of the recover file. ! IF (nimage==1) THEN comp_iq=0 DO iq=iq_start,last_q comp_iq(iq)=1 ENDDO ELSE CALL image_q_irr(iq_start) ENDIF ! DO iq=1,nqs IF (comp_iq(iq).ne.1) CYCLE lgamma = ( x_q(1,iq) == 0.D0 .AND. x_q(2,iq) == 0.D0 .AND. & x_q(3,iq) == 0.D0 ) ! ! ... with lqdir=.true. each q /= gamma works on a different directory. ! We create them here and copy the charge density inside ! IF ((.NOT.lgamma.OR. newgrid).AND.lqdir) THEN tmp_dir_phq= TRIM (tmp_dir_ph) //TRIM(prefix)//& & '_q' // TRIM(int_to_char(iq))//'/' filename=TRIM(tmp_dir_phq)//TRIM(prefix)//'.save/charge-density.dat' IF (ionode) inquire (file =TRIM(filename), exist = exst) ! CALL mp_bcast( exst, ionode_id, intra_image_comm ) ! IF (.NOT. exst) THEN CALL create_directory( tmp_dir_phq ) tmp_dir=tmp_dir_phq CALL write_rho( rho, nspin ) tmp_dir=tmp_dir_save ENDIF ENDIF ENDDO ! auxdyn = fildyn ! RETURN END SUBROUTINE check_initial_status SUBROUTINE image_q_irr(iq_start) ! ! This routine is an example of the load balancing among images. ! It decides which image makes which q and which irreducible representations ! The algorithm at the moment is straightforward. Possibly better ! methods could be found. ! It receives as input: ! nsym : the dimension of the point group ! nsymq_iq : the dimension of the small group of q for each q ! rep_iq : the number of representation for each q ! npert_iq : for each q and each irrep its dimension ! It provides as output the two arrays ! comp_iq : if this q has to be calculated by the present image ! comp_irr_iq : for each q the array to be copied into comp_irr USE ions_base, ONLY : nat USE disp, ONLY : rep_iq, npert_iq, comp_iq, comp_irr_iq, nqs, & nq1, nq2, nq3, nsymq_iq USE control_ph, ONLY : start_q, last_q USE io_global, ONLY : stdout USE mp_global, ONLY : nimage, my_image_id USE symm_base, ONLY : nsym IMPLICIT NONE INTEGER, INTENT(IN) :: iq_start ! the calculation start from this q. ! It can be different from start_q in a ! recovered run. The division of the work ! is done from start_q to last_q. INTEGER :: total_work, & ! total amount of work to do total_nrapp, & ! total number of representations work_per_image ! approximate minimum work per image INTEGER, ALLOCATABLE :: image_iq(:,:), work(:) INTEGER :: iq, irr, image, work_so_far, actual_diff, diff_for_next CHARACTER(LEN=256) :: string CHARACTER(LEN=6), EXTERNAL :: int_to_char ALLOCATE (image_iq(0:3*nat,nqs)) ALLOCATE (work(0:nimage-1)) total_work=0 total_nrapp=0 DO iq = start_q, last_q DO irr = 1, rep_iq(iq) total_work = total_work + npert_iq(irr, iq) * nsym / nsymq_iq(iq) IF (irr==1) total_work = total_work + nsym / nsymq_iq(iq) total_nrapp = total_nrapp + 1 END DO END DO IF (nimage > total_nrapp) & CALL errore('image_q_irr','some images have no rapp', 1) work_per_image = total_work / nimage ! ! If nimage=total_nrapp we put one representation per image ! No load balancing is possible. Otherwise we try to minimize the number of ! different q per image doing all representations of a given q until ! the work becomes too large. ! The initialization is done by the image with the first representation of ! each q point. ! image=0 work=0 work_so_far=0 DO iq = start_q, last_q DO irr = 1, rep_iq(iq) image_iq(irr,iq) = image work(image)=work(image) + npert_iq(irr, iq) * nsym / nsymq_iq(iq) work_so_far=work_so_far + npert_iq(irr, iq) * nsym / nsymq_iq(iq) IF (irr==1) THEN image_iq(0,iq)=image work(image)=work(image) + nsym / nsymq_iq(iq) work_so_far=work_so_far + nsym / nsymq_iq(iq) ENDIF ! ! The logic is the following. We know how much work the current image ! has already accumulated and we calculate how far it is from the target. ! Note that actual_diff is a positive number in the usual case in which ! we are below the target. Then we calculate the work that the current ! image would do if we would give it the next representation. If the work is ! still below the target, diff_for_next is negative and we give the ! representation to the current image. If the work is above the target, ! we give it to the current image only if its distance from the target ! is less than actual_diff. ! actual_diff=-work(image)+work_per_image IF (irractual_diff).AND. & (image < nimage-1)) THEN work_per_image= (total_work-work_so_far) / (nimage-image-1) image=image+1 ENDIF ENDDO ENDDO ! ! Here we actually distribute the work. This image makes only ! the representations calculated before. ! comp_iq = 0 comp_irr_iq=0 DO iq = iq_start, last_q DO irr = 0, rep_iq(iq) IF (image_iq(irr,iq)==my_image_id ) THEN comp_iq(iq)=1 comp_irr_iq(irr,iq)=1 ENDIF ENDDO ENDDO WRITE(stdout, & '(/,5x," Image parallelization. There are", i3,& & " images", " and ", i5, " representations")') nimage, & total_nrapp WRITE(stdout, & '(5x," The estimated total work is ", i5,& & " self-consistent (scf) runs")') total_work WRITE(stdout, '(5x," I am image number ", i5," and my work is about",i5, & & " scf runs. I calculate: ")') & my_image_id, work(my_image_id) DO iq = 1, nqs IF (comp_iq(iq)==1) THEN WRITE(stdout, '(5x," q point number ", i5, ", representations:")') iq string=' ' DO irr=0, rep_iq(iq) IF (comp_irr_iq(irr, iq)==1) & string=TRIM(string) // " " // TRIM(int_to_char(irr)) ENDDO WRITE(stdout,'(6x,A)') TRIM(string) ENDIF ENDDO DEALLOCATE(image_iq) DEALLOCATE(work) RETURN END SUBROUTINE image_q_irr SUBROUTINE collect_grid_files() ! ! This subroutine collects all the xml files contained in different ! directories and created by the diffent images in the phsave directory ! of the image 0 ! USE io_files, ONLY : tmp_dir, xmlpun_base, prefix USE control_ph, ONLY : tmp_dir_ph USE save_ph, ONLY : tmp_dir_save USE disp, ONLY : nqs, comp_irr_iq, rep_iq USE xml_io_base, ONLY : copy_file USE mp, ONLY : mp_barrier USE mp_global, ONLY : my_image_id, nimage, intra_image_comm USE io_global, ONLY : stdout, ionode IMPLICIT NONE INTEGER :: iq, irr LOGICAL :: exst CHARACTER(LEN=256) :: file_input, file_output CHARACTER(LEN=6), EXTERNAL :: int_to_char CALL mp_barrier(intra_image_comm) IF (nimage == 1) RETURN IF (my_image_id==0) RETURN DO iq=1,nqs DO irr=0, rep_iq(iq) IF (comp_irr_iq(irr,iq)==1.and.ionode) THEN file_input=TRIM( tmp_dir_ph ) // '/' // & & TRIM( prefix ) // '.phsave/' // & & TRIM( xmlpun_base ) & & // '.' // TRIM(int_to_char(iq))& & // '.' // TRIM(int_to_char(irr)) // '.xml' file_output=TRIM( tmp_dir_save ) // '/_ph0/' // & & TRIM( prefix ) // '.phsave/' // & & TRIM( xmlpun_base ) & & // '.' // TRIM(int_to_char(iq))& & // '.' // TRIM(int_to_char(irr)) // '.xml' INQUIRE (FILE = TRIM(file_input), EXIST = exst) IF (exst) CALL copy_file(file_input, file_output) ENDIF ENDDO ENDDO RETURN END SUBROUTINE PHonon/PH/incdrhoscf.f900000644000700200004540000000506112053145632014232 0ustar marsamoscm! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine incdrhoscf (drhoscf, weight, ik, dbecsum, dpsi) !----------------------------------------------------------------------- ! ! This routine computes the change of the charge density due to the ! perturbation. It is called at the end of the computation of the ! change of the wavefunction for a given k point. ! ! USE kinds, only : DP USE cell_base, ONLY : omega USE ions_base, ONLY : nat USE fft_base, ONLY: dffts USE fft_interfaces, ONLY: invfft USE gvecs, ONLY : nls USE wvfct, ONLY : npw, igk, npwx, nbnd USE uspp_param,ONLY: nhm USE wavefunctions_module, ONLY: evc USE qpoint, ONLY : npwq, igkq, ikks USE control_ph, ONLY : nbnd_occ implicit none ! I/O variables integer, INTENT (IN) :: ik ! input: the k point real(DP), INTENT (IN) :: weight ! input: the weight of the k point complex(DP), INTENT (IN) :: dpsi (npwx,nbnd) ! input: the perturbed wfc for the given k point complex(DP), INTENT (INOUT) :: drhoscf (dffts%nnr), dbecsum (nhm*(nhm+1)/2,nat) ! input/output: the accumulated change to the charge density and dbecsum ! ! ! here the local variable ! real(DP) :: wgt ! the effective weight of the k point complex(DP), allocatable :: psi (:), dpsic (:) ! the wavefunctions in real space ! the change of wavefunctions in real space integer :: ibnd, ikk, ir, ig ! counters call start_clock ('incdrhoscf') allocate (dpsic( dffts%nnr)) allocate (psi ( dffts%nnr)) wgt = 2.d0 * weight / omega ikk = ikks(ik) ! ! dpsi contains the perturbed wavefunctions of this k point ! evc contains the unperturbed wavefunctions of this k point ! do ibnd = 1, nbnd_occ (ikk) psi (:) = (0.d0, 0.d0) do ig = 1, npw psi (nls (igk (ig) ) ) = evc (ig, ibnd) enddo CALL invfft ('Wave', psi, dffts) dpsic(:) = (0.d0, 0.d0) do ig = 1, npwq dpsic (nls (igkq (ig) ) ) = dpsi (ig, ibnd) enddo CALL invfft ('Wave', dpsic, dffts) do ir = 1, dffts%nnr drhoscf (ir) = drhoscf (ir) + wgt * CONJG(psi (ir) ) * dpsic (ir) enddo enddo call addusdbec (ik, weight, dpsi, dbecsum) deallocate (psi) deallocate (dpsic) call stop_clock ('incdrhoscf') return end subroutine incdrhoscf PHonon/PH/io_dyn_mat.f900000644000700200004540000004401512053145632014234 0ustar marsamoscm! ! Copyright (C) 2010 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !---------------------------------------------------------------------------- MODULE io_dyn_mat !---------------------------------------------------------------------------- ! ! ... this module contains methods to read and write the dynamical ! matrix and the interatomic force constants files in xml format. ! USE iotk_module ! USE kinds, ONLY : DP USE io_global, ONLY : ionode, ionode_id USE mp_global, ONLY : intra_image_comm USE mp, ONLY : mp_bcast ! IMPLICIT NONE ! SAVE ! PRIVATE ! PUBLIC :: write_dyn_mat_header, write_dyn_mat, write_dyn_mat_tail, & write_ifc, read_dyn_mat_param, read_dyn_mat_header, read_dyn_mat, & read_dyn_mat_tail, read_ifc, read_ifc_param ! INTEGER, PRIVATE :: iunout ! CHARACTER(iotk_attlenx) :: attr ! CONTAINS ! SUBROUTINE write_dyn_mat_header( fildyn, ntyp, nat, ibrav, nspin_mag, & celldm, at, bg, omega, atm, amass, tau, ityp, m_loc, & nqs, epsil, zstareu, lraman, ramtns) ! USE constants, ONLY : FPI, BOHR_RADIUS_ANGS INTEGER, INTENT(IN) :: ntyp, nat, ibrav, nspin_mag, nqs CHARACTER(LEN=256), INTENT(IN) :: fildyn CHARACTER(LEN=3), INTENT(IN) :: atm(ntyp) REAL(DP), INTENT(IN) :: celldm(6) REAL(DP), INTENT(IN) :: at(3,3) REAL(DP), INTENT(IN) :: bg(3,3) REAL(DP), INTENT(IN) :: omega REAL(DP), INTENT(IN) :: amass(ntyp) REAL(DP), INTENT(IN) :: tau(3,nat) REAL(DP), INTENT(IN) :: m_loc(3,nat) REAL(DP), INTENT(IN), OPTIONAL :: epsil(3,3) REAL(DP), INTENT(IN), OPTIONAL :: zstareu(3,3,nat) LOGICAL, INTENT(IN), OPTIONAL :: lraman REAL(DP), INTENT(IN), OPTIONAL :: ramtns(3,3,3,nat) INTEGER, INTENT(IN) :: ityp(nat) INTEGER :: ierr, na, nt, kc REAL(DP) :: aux(3,3) REAL (DP), PARAMETER :: convfact = BOHR_RADIUS_ANGS**2 IF ( ionode ) THEN ! CALL iotk_free_unit( iunout, ierr ) ! END IF CALL mp_bcast( ierr, ionode_id, intra_image_comm ) ! CALL errore( 'write_dyn_mat', 'no free units to write ', ierr ) IF ( ionode ) THEN ! ! ... open XML descriptor ! ierr=0 CALL iotk_open_write( iunout, FILE = TRIM( fildyn ) // '.xml', & BINARY = .FALSE., IERR = ierr ) ENDIF CALL mp_bcast( ierr, ionode_id, intra_image_comm ) ! CALL errore( 'write_dyn_mat', 'error opening the dyn mat file ', ierr ) ! IF (ionode) THEN CALL iotk_write_begin(iunout, "GEOMETRY_INFO" ) ! CALL iotk_write_dat(iunout, "NUMBER_OF_TYPES", ntyp ) CALL iotk_write_dat(iunout, "NUMBER_OF_ATOMS", nat ) CALL iotk_write_dat(iunout, "BRAVAIS_LATTICE_INDEX", ibrav ) CALL iotk_write_dat(iunout, "SPIN_COMPONENTS", nspin_mag ) CALL iotk_write_dat(iunout, "CELL_DIMENSIONS", celldm ) CALL iotk_write_dat(iunout, "AT", at, COLUMNS=3 ) CALL iotk_write_dat(iunout, "BG", bg, COLUMNS=3 ) CALL iotk_write_dat(iunout, "UNIT_CELL_VOLUME_AU", omega ) DO nt=1, ntyp CALL iotk_write_dat(iunout,"TYPE_NAME"//TRIM(iotk_index(nt)),atm(nt)) CALL iotk_write_dat(iunout,"MASS" // TRIM(iotk_index(nt)),amass(nt)) ENDDO DO na=1,nat CALL iotk_write_attr( attr, "SPECIES", & & atm( ityp(na) ), FIRST = .TRUE. ) CALL iotk_write_attr( attr, "INDEX", ityp(na) ) CALL iotk_write_attr( attr, "TAU", tau(:,na) ) CALL iotk_write_empty( iunout, & & "ATOM" // TRIM(iotk_index(na)), attr ) IF (nspin_mag==4) & CALL iotk_write_dat(iunout,"STARTING_MAG_"//TRIM(iotk_index(na)),& m_loc(:,na),COLUMNS=3) END DO CALL iotk_write_dat(iunout,"NUMBER_OF_Q",nqs) CALL iotk_write_end(iunout, "GEOMETRY_INFO" ) IF (present(epsil)) THEN CALL iotk_write_begin(iunout, "DIELECTRIC_PROPERTIES" ) CALL iotk_write_dat(iunout,"EPSILON",epsil,COLUMNS=3) IF (present(zstareu)) THEN CALL iotk_write_begin(iunout, "ZSTAR" ) DO na=1, nat CALL iotk_write_dat(iunout,"Z_AT_"//TRIM(iotk_index(na)),& zstareu(:,:,na),COLUMNS=3) ENDDO CALL iotk_write_end(iunout, "ZSTAR" ) ENDIF IF (PRESENT(lraman)) THEN IF (lraman) THEN CALL iotk_write_begin(iunout,"RAMAN_TENSOR_A2") DO na = 1, nat DO kc = 1, 3 aux(:,:) = ramtns(:, :, kc, na)*omega/fpi*convfact CALL iotk_write_dat(iunout, & "RAMAN_S_ALPHA"//TRIM(iotk_index(na)) & // TRIM(iotk_index(kc)),aux, COLUMNS=3) ENDDO ENDDO CALL iotk_write_END(iunout,"RAMAN_TENSOR_A2") ENDIF ENDIF CALL iotk_write_end(iunout, "DIELECTRIC_PROPERTIES" ) ENDIF ENDIF ! RETURN END SUBROUTINE write_dyn_mat_header SUBROUTINE write_dyn_mat(nat,iq,xq,phi) INTEGER, INTENT(IN) :: nat, iq REAL(DP), INTENT(IN) :: xq(3) COMPLEX(DP), INTENT(IN) :: phi(3,3,nat,nat) INTEGER :: na, nb IF (.NOT.ionode) RETURN CALL iotk_write_begin(iunout, "DYNAMICAL_MAT_"//TRIM(iotk_index(iq)) ) CALL iotk_write_dat(iunout,"Q_POINT",xq,COLUMNS=3) DO na=1, nat DO nb=1,nat CALL iotk_write_dat(iunout,"PHI"//TRIM(iotk_index(na))& &//TRIM(iotk_index(nb)),phi(:,:,na,nb),COLUMNS=1) ENDDO ENDDO CALL iotk_write_end(iunout, "DYNAMICAL_MAT_"//TRIM(iotk_index(iq)) ) RETURN END SUBROUTINE write_dyn_mat SUBROUTINE write_dyn_mat_tail(nat,omega2,u) USE constants, ONLY : RY_TO_THZ, RY_TO_CMM1 INTEGER, INTENT(IN) :: nat REAL(DP), INTENT(IN) :: omega2(3*nat) COMPLEX(DP), INTENT(IN) :: u(3*nat,3*nat) REAL(DP) :: omega(2), om INTEGER :: mu IF (.NOT. ionode) RETURN CALL iotk_write_begin( iunout, "FREQUENCIES_THZ_CMM1" ) DO mu=1,3*nat om = SIGN( SQRT( ABS(omega2(mu)) ), omega2(mu) ) omega(1) = om * RY_TO_THZ omega(2) = om * RY_TO_CMM1 CALL iotk_write_dat(iunout,"OMEGA"//TRIM(iotk_index(mu)),& omega, COLUMNS=2) CALL iotk_write_dat(iunout,"DISPLACEMENT"//TRIM(iotk_index(mu)),& u(:,mu), COLUMNS=1) END DO CALL iotk_write_end( iunout, "FREQUENCIES_THZ_CMM1" ) CALL iotk_close_write( iunout ) RETURN END SUBROUTINE write_dyn_mat_tail SUBROUTINE write_ifc( nr1, nr2, nr3, nat, phid) INTEGER, INTENT(IN) :: nr1, nr2, nr3, nat COMPLEX(DP), INTENT(IN) :: phid(nr1*nr2*nr3,3,3,nat,nat) INTEGER :: meshfft(3) INTEGER :: na, nb, nn, m1, m2, m3 REAL(DP) :: aux(3,3) IF (.NOT.ionode) RETURN meshfft(1)=nr1 meshfft(2)=nr2 meshfft(3)=nr3 CALL iotk_write_begin( iunout, "INTERATOMIC_FORCE_CONSTANTS" ) CALL iotk_write_dat( iunout, "MESH_NQ1_NQ2_NQ3", meshfft, COLUMNS=3 ) DO na=1,nat DO nb=1,nat nn=0 DO m3=1,nr3 DO m2=1,nr2 DO m1=1,nr1 nn=nn+1 CALL iotk_write_begin( iunout, "s_s1_m1_m2_m3" // & TRIM(iotk_index(na)) // TRIM(iotk_index(nb)) // & TRIM(iotk_index(m1)) // TRIM(iotk_index(m2)) // & TRIM(iotk_index(m3)) ) aux(:,:)=DBLE(phid(nn,:,:,na,nb)) CALL iotk_write_dat( iunout, 'IFC', aux, COLUMNS=3 ) CALL iotk_write_end( iunout, "s_s1_m1_m2_m3" // & TRIM(iotk_index(na)) // TRIM(iotk_index(nb)) // & TRIM(iotk_index(m1)) // TRIM(iotk_index(m2)) // & TRIM(iotk_index(m3)) ) ENDDO ENDDO ENDDO ENDDO ENDDO CALL iotk_write_end( iunout, "INTERATOMIC_FORCE_CONSTANTS" ) CALL iotk_close_write( iunout ) RETURN END SUBROUTINE write_ifc SUBROUTINE read_dyn_mat_param(fildyn, ntyp, nat ) CHARACTER(LEN=256), INTENT(IN) :: fildyn INTEGER, INTENT(OUT) :: ntyp, nat INTEGER :: ierr IF ( ionode ) THEN ! CALL iotk_free_unit( iunout, ierr ) ! END IF CALL mp_bcast( ierr, ionode_id, intra_image_comm ) ! CALL errore( 'read_dyn_mat_param', 'no free units to write ', ierr ) IF ( ionode ) THEN ! ! ... open XML descriptor ! ierr=0 CALL iotk_open_read( iunout, FILE = TRIM( fildyn ) // '.xml', & BINARY = .FALSE., IERR = ierr ) ENDIF CALL mp_bcast( ierr, ionode_id, intra_image_comm ) ! CALL errore( 'write_dyn_mat', 'error opening the dyn mat file ', ierr ) ! IF (ionode) THEN CALL iotk_scan_begin(iunout, "GEOMETRY_INFO" ) ! CALL iotk_scan_dat(iunout,"NUMBER_OF_TYPES",ntyp) CALL iotk_scan_dat(iunout,"NUMBER_OF_ATOMS",nat) CALL iotk_scan_end(iunout, "GEOMETRY_INFO" ) ENDIF CALL mp_bcast(ntyp, ionode_id) CALL mp_bcast(nat, ionode_id) RETURN END SUBROUTINE read_dyn_mat_param SUBROUTINE read_dyn_mat_header(ntyp, nat, ibrav, nspin_mag, & celldm, at, bg, omega, atm, amass, tau, ityp, m_loc, & nqs, lrigid, epsil, zstareu, lraman, ramtns) INTEGER, INTENT(IN) :: ntyp, nat INTEGER, INTENT(OUT) :: ibrav, nspin_mag, nqs CHARACTER(LEN=3), INTENT(OUT) :: atm(ntyp) REAL(DP), INTENT(OUT) :: celldm(6) REAL(DP), INTENT(OUT) :: at(3,3) REAL(DP), INTENT(OUT) :: bg(3,3) REAL(DP), INTENT(OUT) :: omega REAL(DP), INTENT(OUT) :: amass(ntyp) REAL(DP), INTENT(OUT) :: tau(3,nat) REAL(DP), INTENT(OUT) :: m_loc(3,nat) INTEGER, INTENT(OUT) :: ityp(nat) REAL(DP), INTENT(OUT), OPTIONAL :: epsil(3,3) REAL(DP), INTENT(OUT), OPTIONAL :: zstareu(3,3,nat) LOGICAL, INTENT(OUT), OPTIONAL :: lrigid LOGICAL, INTENT(OUT), OPTIONAL :: lraman REAL(DP), INTENT(OUT), OPTIONAL :: ramtns(3,3,3,nat) REAL(DP) :: aux(3,3) INTEGER :: nt, na, kc LOGICAL :: found_z, lrigid_ ! IF (ionode) THEN CALL iotk_scan_begin( iunout, "GEOMETRY_INFO" ) ! CALL iotk_scan_dat( iunout, "BRAVAIS_LATTICE_INDEX", ibrav ) CALL iotk_scan_dat( iunout, "SPIN_COMPONENTS", nspin_mag ) CALL iotk_scan_dat( iunout, "CELL_DIMENSIONS", celldm ) CALL iotk_scan_dat( iunout, "AT", at ) CALL iotk_scan_dat( iunout, "BG", bg ) CALL iotk_scan_dat( iunout, "UNIT_CELL_VOLUME_AU", omega ) DO nt=1, ntyp CALL iotk_scan_dat(iunout,"TYPE_NAME"//TRIM(iotk_index(nt)),atm(nt)) CALL iotk_scan_dat(iunout,"MASS" // TRIM(iotk_index(nt)),amass(nt)) ENDDO DO na=1,nat CALL iotk_scan_empty( iunout,"ATOM" // TRIM( iotk_index(na) ), attr ) CALL iotk_scan_attr( attr, "INDEX", ityp(na) ) CALL iotk_scan_attr( attr, "TAU", tau(:,na) ) IF (nspin_mag==4) & CALL iotk_scan_dat(iunout,"STARTING_MAG_"//TRIM(iotk_index(na)),& m_loc(:,na)) ENDDO CALL iotk_scan_dat(iunout,"NUMBER_OF_Q",nqs) CALL iotk_scan_end(iunout, "GEOMETRY_INFO" ) IF (PRESENT(lrigid)) lrigid=.FALSE. IF (PRESENT(epsil)) THEN CALL iotk_scan_begin(iunout, "DIELECTRIC_PROPERTIES", FOUND=lrigid_) IF (PRESENT(lrigid)) lrigid=lrigid_ IF (lrigid_) THEN CALL iotk_scan_dat(iunout,"EPSILON",epsil) CALL iotk_scan_begin(iunout, "ZSTAR", FOUND=found_z ) IF (found_z) THEN DO na=1, nat CALL iotk_scan_dat(iunout,"Z_AT_"//TRIM(iotk_index(na)),& aux(:,:)) IF (PRESENT(zstareu)) zstareu(:,:,na)=aux ENDDO CALL iotk_scan_end(iunout, "ZSTAR" ) ELSE IF (PRESENT(zstareu)) zstareu=0.0_DP ENDIF IF (PRESENT(lraman)) THEN CALL iotk_scan_begin(iunout,"RAMAN_TENSOR_A2",found=lraman) IF (lraman) THEN DO na = 1, nat DO kc = 1, 3 CALL iotk_scan_dat(iunout, & "RAMAN_S_ALPHA"//TRIM(iotk_index(na)) & // TRIM(iotk_index(kc)),aux) IF (PRESENT(ramtns)) ramtns(:, :, kc, na) = aux(:,:) ENDDO ENDDO CALL iotk_scan_END(iunout,"RAMAN_TENSOR_A2") ELSE IF (PRESENT(ramtns)) ramtns=0.0_DP ENDIF ENDIF CALL iotk_scan_end(iunout, "DIELECTRIC_PROPERTIES" ) ELSE IF (PRESENT(epsil)) epsil=0.0_DP IF (PRESENT(zstareu)) zstareu=0.0_DP IF (PRESENT(ramtns)) ramtns=0.0_DP ENDIF ENDIF ENDIF CALL mp_bcast(ibrav,ionode_id) CALL mp_bcast(nspin_mag,ionode_id) CALL mp_bcast(celldm,ionode_id) CALL mp_bcast(at,ionode_id) CALL mp_bcast(bg,ionode_id) CALL mp_bcast(omega,ionode_id) CALL mp_bcast(atm,ionode_id) CALL mp_bcast(amass,ionode_id) CALL mp_bcast(ityp,ionode_id) CALL mp_bcast(tau,ionode_id) CALL mp_bcast(m_loc,ionode_id) CALL mp_bcast(nqs,ionode_id) IF (PRESENT(lrigid)) CALL mp_bcast(lrigid,ionode_id) IF (PRESENT(epsil)) CALL mp_bcast(epsil,ionode_id) IF (PRESENT(zstareu)) CALL mp_bcast(zstareu,ionode_id) IF (PRESENT(lraman)) CALL mp_bcast(lraman,ionode_id) IF (PRESENT(ramtns)) CALL mp_bcast(ramtns,ionode_id) RETURN END SUBROUTINE read_dyn_mat_header SUBROUTINE read_dyn_mat(nat,iq,xq,dyn) ! ! This routine reads the dynamical matrix file. The file is assumed to ! be already opened. iq is the number of the dynamical matrix to read. ! INTEGER, INTENT(IN) :: nat, iq REAL(DP), INTENT(OUT) :: xq(3) COMPLEX(DP), INTENT(OUT) :: dyn(3,3,nat,nat) INTEGER :: na, nb IF (ionode) THEN CALL iotk_scan_begin(iunout, "DYNAMICAL_MAT_"//TRIM(iotk_index(iq)) ) CALL iotk_scan_dat(iunout,"Q_POINT",xq) DO na=1, nat DO nb=1,nat CALL iotk_scan_dat(iunout,"PHI"//TRIM(iotk_index(na))& &//TRIM(iotk_index(nb)),dyn(:,:,na,nb)) ENDDO ENDDO CALL iotk_scan_end(iunout, "DYNAMICAL_MAT_"//TRIM(iotk_index(iq)) ) ENDIF CALL mp_bcast(xq, ionode_id) CALL mp_bcast(dyn, ionode_id) RETURN END SUBROUTINE read_dyn_mat SUBROUTINE read_dyn_mat_tail(nat,omega,u) ! ! The output of the routine in a.u. ! USE constants, ONLY : RY_TO_THZ INTEGER, INTENT(IN) :: nat REAL(DP), INTENT(OUT), OPTIONAL :: omega(3*nat) COMPLEX(DP), INTENT(OUT), OPTIONAL :: u(3*nat,3*nat) REAL(DP) :: omega_(2) INTEGER :: mu IF (PRESENT(u).AND..NOT.PRESENT(omega)) & CALL errore('read_dyn_mat_tail','omega must be present to read u',1) IF (ionode) THEN IF (PRESENT(omega)) THEN CALL iotk_scan_begin( iunout, "FREQUENCIES_THZ_CMM1" ) DO mu=1,3*nat CALL iotk_scan_dat(iunout,"OMEGA"//TRIM(iotk_index(mu)), omega_) omega(mu)=omega_(1) / RY_TO_THZ IF (PRESENT(u)) CALL iotk_scan_dat(iunout, & "DISPLACEMENT"//TRIM(iotk_index(mu)),u(:,mu)) END DO CALL iotk_scan_end( iunout, "FREQUENCIES_THZ_CMM1" ) ENDIF CALL iotk_close_read( iunout ) END IF IF (PRESENT(omega)) CALL mp_bcast(omega, ionode_id) IF (PRESENT(u)) CALL mp_bcast(u, ionode_id) RETURN END SUBROUTINE read_dyn_mat_tail SUBROUTINE read_ifc_param( nr1, nr2, nr3 ) ! ! To read the interatomic force constant the following sequence should ! be used: ! read_dyn_mat_param ! read_dyn_mat_header ! read_ifc_param ! read_ifc ! INTEGER, INTENT(OUT) :: nr1, nr2, nr3 INTEGER :: meshfft(3) IF (ionode) THEN CALL iotk_scan_begin( iunout, "INTERATOMIC_FORCE_CONSTANTS" ) CALL iotk_scan_dat( iunout, "MESH_NQ1_NQ2_NQ3", meshfft ) nr1 = meshfft(1) nr2 = meshfft(2) nr3 = meshfft(3) CALL iotk_scan_end( iunout, "INTERATOMIC_FORCE_CONSTANTS" ) ENDIF CALL mp_bcast(nr1, ionode_id) CALL mp_bcast(nr2, ionode_id) CALL mp_bcast(nr3, ionode_id) RETURN END SUBROUTINE read_ifc_param SUBROUTINE read_ifc( nr1, nr2, nr3, nat, phid) INTEGER, INTENT(IN) :: nr1, nr2, nr3, nat REAL(DP), INTENT(OUT) :: phid(nr1*nr2*nr3,3,3,nat,nat) INTEGER :: na, nb, nn, m1, m2, m3 REAL(DP) :: aux(3,3) IF (ionode) THEN CALL iotk_scan_begin( iunout, "INTERATOMIC_FORCE_CONSTANTS" ) DO na=1,nat DO nb=1,nat nn=0 DO m3=1,nr3 DO m2=1,nr2 DO m1=1,nr1 nn=nn+1 CALL iotk_scan_begin( iunout, "s_s1_m1_m2_m3" // & TRIM(iotk_index(na)) // TRIM(iotk_index(nb)) // & TRIM(iotk_index(m1)) // TRIM(iotk_index(m2)) // & TRIM(iotk_index(m3)) ) CALL iotk_scan_dat( iunout, 'IFC', aux ) phid(nn,:,:,na,nb) = aux(:,:) CALL iotk_scan_end( iunout, "s_s1_m1_m2_m3" // & TRIM(iotk_index(na)) // TRIM(iotk_index(nb)) // & TRIM(iotk_index(m1)) // TRIM(iotk_index(m2)) // & TRIM(iotk_index(m3)) ) ENDDO ENDDO ENDDO ENDDO ENDDO CALL iotk_scan_end( iunout, "INTERATOMIC_FORCE_CONSTANTS" ) CALL iotk_close_read( iunout ) ENDIF CALL mp_bcast(phid,ionode_id) RETURN END SUBROUTINE read_ifc END MODULE io_dyn_mat PHonon/PH/ph_restart.f900000644000700200004540000010533112053145632014264 0ustar marsamoscm! ! Copyright (C) 2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !---------------------------------------------------------------------------- MODULE ph_restart !---------------------------------------------------------------------------- ! ! ... this module contains methods to read and write data saved by the ! phonon code to restart smoothly ! USE iotk_module ! USE kinds, ONLY : DP USE io_files, ONLY : prefix, iunpun, xmlpun, xmlpun_base, & qexml_version, qexml_version_init USE control_ph, ONLY : tmp_dir_ph USE io_global, ONLY : ionode, ionode_id USE mp_global, ONLY : intra_image_comm USE mp, ONLY : mp_bcast ! IMPLICIT NONE ! SAVE ! PRIVATE ! PUBLIC :: ph_writefile, ph_readfile, init_status_run, check_status_run, & destroy_status_run ! INTEGER, PRIVATE :: iunout ! LOGICAL :: lheader = .FALSE., & lstatus_read = .FALSE., & lcontrol_ph_read = .FALSE., & lq_read = .FALSE., & lu_read = .FALSE., & lpartial_dyn_read = .FALSE. ! ! variables to describe qexml current version ! and back compatibility ! LOGICAL :: qexml_version_before_1_4_0 = .FALSE. CHARACTER(iotk_attlenx) :: attr ! ! CONTAINS ! !------------------------------------------------------------------------ SUBROUTINE ph_writefile( what, irr ) !------------------------------------------------------------------------ ! USE global_version, ONLY : version_number USE control_ph, ONLY : current_iq, done_bands, & ldisp, epsil, trans, zue, zeu USE ramanm, ONLY : lraman, elop USE el_phon, ONLY : elph USE disp, ONLY : nqs, x_q USE xml_io_base, ONLY : write_header, create_directory ! IMPLICIT NONE ! CHARACTER(LEN=*), INTENT(IN) :: what INTEGER, INTENT(IN) :: irr ! CHARACTER(LEN=256) :: dirname, filename INTEGER :: ierr CHARACTER(LEN=6), EXTERNAL :: int_to_char LOGICAL :: exst ! IF ( ionode ) THEN ! ! ... look for an empty unit (only ionode needs it) ! CALL iotk_free_unit( iunpun, ierr ) ! END IF ! CALL mp_bcast( ierr, ionode_id, intra_image_comm ) ! CALL errore( 'ph_writefile ', & 'no free units to write ', ierr ) ! dirname = TRIM( tmp_dir_ph ) // TRIM( prefix ) // '.phsave' ! ! ... create the main restart directory if it is not there ! IF (ionode) inquire (file =TRIM(dirname)//'/data-file.xml', & exist = exst) ! CALL mp_bcast( exst, ionode_id, intra_image_comm ) ! IF (.NOT. exst) CALL create_directory( dirname ) ! ! ... open the ph_recover file ! IF ( ionode ) THEN ! ! ... open XML descriptor ! ierr=0 IF (what=='init') THEN CALL iotk_open_write( iunpun, FILE = TRIM( dirname ) // '/' // & & TRIM( xmlpun ), BINARY = .FALSE., IERR = ierr ) ELSEIF (what=='data' .OR. what=='data_dyn') THEN filename= TRIM( dirname ) // '/' // & & TRIM( xmlpun_base ) // '.' // TRIM(int_to_char(current_iq)) IF (what=='data') & CALL iotk_open_write( iunpun, FILE = TRIM( filename ) // '.xml', & BINARY = .FALSE., IERR = ierr ) ELSE CALL errore('ph_writefile','unknown what',1) ENDIF ! END IF ! CALL mp_bcast( ierr, ionode_id, intra_image_comm ) ! CALL errore( 'ph_writefile ', & 'cannot open xml_recover file for writing', ierr ) ! IF ( ionode ) THEN ! ! ... here we start writing the ph-punch-file ! !------------------------------------------------------------------------------- ! ... HEADER !------------------------------------------------------------------------------- ! IF (what=='init') THEN ! CALL write_header( "PH", TRIM(version_number) ) ! !------------------------------------------------------------------------------- ! ... STATUS !------------------------------------------------------------------------------- ! With what='init' the routine writes the status of the code ! needed to control the main flow of the dispersion calculation. ! The mesh of q points, the current q, the main flags that control ! the run and the flag done_bands, that tells if this routine is ! called before or after the band calculation. ! CALL write_status_ph(current_iq, done_bands) !------------------------------------------------------------------------------- ! ... CONTROL !------------------------------------------------------------------------------- ! CALL write_control_ph( ldisp, epsil, trans, elph, zue, zeu, & lraman, elop ) ! !------------------------------------------------------------------------------- ! ... Q POINTS !------------------------------------------------------------------------------ ! CALL write_q( nqs, x_q ) ! CALL iotk_close_write( iunpun ) ELSEIF (what=='data') THEN ! !------------------------------------------------------------------------------- ! ... PARTIAL ITEMS !------------------------------------------------------------------------------- ! ! with what='data' this routine writes the information on the irreducible ! representations. Number of irreducible representations, number of modes ! for each representation and displacements u. Moreover it writes the ! point in which the phonon code has written the recover file: where_rec ! and rec_code give the same information, where_rec is a string ! and rec_code an integer. The former is easy to read in the xml file, ! the latter is simpler to use in the code. Moreover this routine saves ! the tensors that contain the result of the calculations done so far: ! epsilon, zstareu, ramtns, eloptns, dyn, zstarue. ! CALL write_partial_ph() ! ! CALL iotk_close_write( iunpun ) ELSEIF (what=='data_dyn') THEN ! ! with what='data_dyn' this routine writes the information calculated ! separately for each irreducible representation. The contributions ! of the representation to the dynamical matrix and to the Born effective ! charges dP/du. ! CALL write_ph_dyn(filename,irr) END IF END IF RETURN ! CONTAINS SUBROUTINE write_partial_ph() USE modes, ONLY : nirr, npert, u, name_rap_mode, nsymq USE partial, ONLY : done_irr USE control_ph, ONLY : current_iq, epsil, trans, zue, lgamma,& where_rec, rec_code, done_epsil, done_zeu, & done_zue USE el_phon, ONLY : elph USE ramanm, ONLY : lraman, elop, ramtns, eloptns, done_lraman, & done_elop USE efield_mod, ONLY : zstareu, zstarue, epsilon IMPLICIT NONE INTEGER :: imode0, imode, irr, ipert, iq CALL iotk_write_begin( iunpun, "TENSOR_INFO" ) ! CALL iotk_write_dat(iunpun,"STOPPED_IN",where_rec) ! CALL iotk_write_dat(iunpun,"RECOVER_CODE",rec_code) ! CALL iotk_write_dat(iunpun,"QPOINT_NUMBER",current_iq) ! CALL iotk_write_dat(iunpun,"QPOINT_GROUP_RANK",nsymq) ! ! IF (trans.OR.zeu.OR.elph) THEN ! CALL iotk_write_dat(iunpun,"NUMBER_IRR_REP",nirr) ! imode0=0 DO irr=1,nirr CALL iotk_write_dat(iunpun,"NUMBER_OF_PERTURBATIONS",& npert(irr)) CALL iotk_write_dat(iunpun,"SYMMETRY_TYPE",& name_rap_mode(imode0+1)) DO ipert=1,npert(irr) imode=imode0+ipert CALL iotk_write_dat(iunpun,"DISPLACEMENT_PATTERN",& u(:,imode)) ENDDO imode0=imode0+npert(irr) ENDDO ! ENDIF ! ! Save the current flags ! IF (lgamma) THEN CALL iotk_write_dat( iunpun,"DONE_ELECTRIC_FIELD",done_epsil ) CALL iotk_write_dat( iunpun,"DONE_EFFECTIVE_CHARGE_EU",done_zeu ) CALL iotk_write_dat( iunpun,"DONE_EFFECTIVE_CHARGE_PH",done_zue ) CALL iotk_write_dat( iunpun,"DONE_RAMAN_TENSOR",done_lraman ) CALL iotk_write_dat( iunpun,"DONE_ELECTRO_OPTIC",done_elop ) ! ! save all calculated tensors ! IF (done_epsil) & CALL iotk_write_dat(iunpun,"DIELECTRIC_CONSTANT",epsilon) IF (done_zeu) & CALL iotk_write_dat(iunpun,"EFFECTIVE_CHARGES_EU",zstareu) IF (done_lraman) & CALL iotk_write_dat(iunpun,"RAMAN_TNS",ramtns) IF (done_elop) & CALL iotk_write_dat(iunpun,"ELOP_TNS",eloptns) IF (done_zue) & CALL iotk_write_dat(iunpun,"EFFECTIVE_CHARGES_UE",zstarue) ENDIF ! CALL iotk_write_end(iunpun, "TENSOR_INFO" ) RETURN END SUBROUTINE write_partial_ph SUBROUTINE write_ph_dyn(filename, irr) USE partial, ONLY : done_irr USE dynmat, ONLY : dyn_rec USE efield_mod, ONLY : zstarue0_rec USE control_ph, ONLY : trans, zue IMPLICIT NONE INTEGER :: irr, iunout CHARACTER(LEN=256) :: filename, filename1 CHARACTER(LEN=6), EXTERNAL :: int_to_char IF (trans) THEN IF (done_irr(irr)/=0) THEN ! CALL iotk_free_unit( iunout, ierr ) ! filename1= TRIM(filename) // "." // TRIM(int_to_char(irr)) ! CALL iotk_open_write(iunout, FILE = TRIM(filename1)//'.xml', & BINARY = .FALSE., IERR = ierr ) CALL iotk_write_begin(iunout, "PARTIAL_MATRIX") CALL iotk_write_dat(iunout, "DONE_IRR", done_irr(irr)) CALL iotk_write_dat(iunout, "PARTIAL_DYN", dyn_rec(:,:)) IF (zue) CALL iotk_write_dat(iunout, & "PARTIAL_ZUE", zstarue0_rec(:,:)) CALL iotk_write_end(iunout, "PARTIAL_MATRIX") CALL iotk_close_write(iunout) ENDIF ENDIF RETURN END SUBROUTINE write_ph_dyn END SUBROUTINE ph_writefile SUBROUTINE write_control_ph( ldisp, epsil, trans, elph, zue, zeu, & lraman, elop) !------------------------------------------------------------------------ ! IMPLICIT NONE LOGICAL, INTENT(IN) :: ldisp, epsil, trans, elph, zue, zeu, & lraman, elop CALL iotk_write_begin( iunpun, "CONTROL" ) ! CALL iotk_write_dat( iunpun, "DISPERSION_RUN", ldisp ) CALL iotk_write_dat( iunpun, "ELECTRIC_FIELD", epsil ) CALL iotk_write_dat( iunpun, "PHONON_RUN", trans ) CALL iotk_write_dat( iunpun, "ELECTRON_PHONON", elph ) CALL iotk_write_dat( iunpun, "EFFECTIVE_CHARGE_EU", zeu ) CALL iotk_write_dat( iunpun, "EFFECTIVE_CHARGE_PH", zue ) CALL iotk_write_dat( iunpun, "RAMAN_TENSOR", lraman ) CALL iotk_write_dat( iunpun, "ELECTRO_OPTIC", elop ) ! CALL iotk_write_end( iunpun, "CONTROL" ) ! RETURN END SUBROUTINE write_control_ph SUBROUTINE write_status_ph(current_iq, done_bands) !------------------------------------------------------------------------ ! IMPLICIT NONE INTEGER, INTENT(IN) :: current_iq LOGICAL, INTENT(IN) :: done_bands CALL iotk_write_begin( iunpun, "STATUS_PH" ) ! CALL iotk_write_dat( iunpun, "DONE_BANDS", done_bands ) CALL iotk_write_dat( iunpun, "CURRENT_Q", current_iq ) ! CALL iotk_write_end( iunpun, "STATUS_PH" ) ! RETURN END SUBROUTINE write_status_ph ! SUBROUTINE write_q( nqs, x_q) !------------------------------------------------------------------------ ! INTEGER, INTENT(IN) :: nqs REAL(DP), INTENT(IN) :: x_q(3,nqs) ! CALL iotk_write_begin( iunpun, "Q_POINTS" ) ! CALL iotk_write_dat( iunpun, "NUMBER_OF_Q_POINTS", nqs ) ! CALL iotk_write_attr( attr, "UNITS", "2 pi / a", FIRST = .TRUE. ) ! CALL iotk_write_empty( iunpun, "UNITS_FOR_Q-POINT", attr ) ! CALL iotk_write_dat( iunpun, "Q-POINT_COORDINATES", x_q(:,:), COLUMNS=3 ) ! CALL iotk_write_end( iunpun, "Q_POINTS" ) ! RETURN END SUBROUTINE write_q ! ! ! !------------------------------------------------------------------------ SUBROUTINE ph_readfile( what, ierr ) !------------------------------------------------------------------------ ! IMPLICIT NONE ! CHARACTER(LEN=*), INTENT(IN) :: what INTEGER, INTENT(OUT) :: ierr ! CHARACTER(LEN=256) :: dirname ! ierr = 0 ! dirname = TRIM( tmp_dir_ph ) // TRIM( prefix ) // '.phsave' ! ! ... look for an empty unit ! IF (ionode) THEN CALL iotk_free_unit( iunout, ierr ) ENDIF CALL mp_bcast(ierr,ionode_id,intra_image_comm) ! CALL errore( 'ph_readfile', & 'no free units to read wavefunctions', ierr ) ! lheader = .FALSE. lstatus_read = .FALSE. lcontrol_ph_read = .FALSE. lq_read = .FALSE. lpartial_dyn_read = .FALSE. lu_read = .FALSE. ! SELECT CASE( what ) CASE( 'init' ) ! lheader = .TRUE. lstatus_read=.TRUE. lq_read=.TRUE. lcontrol_ph_read=.TRUE. ! CASE( 'data' ) ! lpartial_dyn_read = .TRUE. ! CASE( 'data_u' ) ! lu_read = .TRUE. ! CASE( 'reset' ) ! lheader = .FALSE. lstatus_read = .FALSE. lcontrol_ph_read = .FALSE. lq_read = .FALSE. lpartial_dyn_read = .FALSE. lu_read = .FALSE. ! RETURN ! END SELECT ! IF ( lheader ) THEN ! CALL read_header( dirname, ierr ) IF (ierr /= 0 ) RETURN ! ENDIF IF ( lstatus_read ) THEN ! CALL read_status_ph( dirname, ierr ) IF ( ierr /= 0 ) RETURN ! END IF IF ( lcontrol_ph_read ) THEN ! CALL read_control_ph( dirname, ierr ) IF ( ierr /= 0 ) RETURN ! END IF IF ( lq_read ) THEN ! CALL read_q( dirname, ierr ) IF ( ierr /= 0 ) RETURN ! END IF IF ( lpartial_dyn_read ) THEN ! CALL read_partial_ph( dirname, ierr ) IF ( ierr /= 0 ) RETURN ! END IF IF ( lu_read ) THEN ! CALL read_u( dirname, ierr ) IF ( ierr /= 0 ) RETURN ! END IF ! RETURN ! END SUBROUTINE ph_readfile ! !------------------------------------------------------------------------ SUBROUTINE read_header( dirname, ierr ) !------------------------------------------------------------------------ ! ! ... this routine reads the format version of the current xml datafile ! USE parser, ONLY : version_compare USE xml_io_base, ONLY : attr IMPLICIT NONE ! CHARACTER(LEN=*), INTENT(IN) :: dirname INTEGER, INTENT(OUT) :: ierr ierr = 0 IF ( qexml_version_init ) RETURN ! IF ( ionode ) & CALL iotk_open_read( iunpun, FILE = TRIM( dirname ) // '/' // & & TRIM( xmlpun ), IERR = ierr ) ! CALL mp_bcast( ierr, ionode_id, intra_image_comm ) ! IF ( ierr /=0 ) RETURN ! IF ( ionode ) THEN ! CALL iotk_scan_begin( iunpun, "HEADER" ) ! CALL iotk_scan_empty( iunpun, "FORMAT", ATTR=attr ) ! CALL iotk_scan_attr( attr, "VERSION", qexml_version ) ! qexml_version_init = .TRUE. ! CALL iotk_scan_end( iunpun, "HEADER" ) ! ! CALL iotk_close_read( iunpun ) ! ENDIF ! CALL mp_bcast( qexml_version, ionode_id, intra_image_comm ) CALL mp_bcast( qexml_version_init, ionode_id, intra_image_comm ) ! ! init logical variables for versioning ! qexml_version_before_1_4_0 = .FALSE. ! IF ( TRIM( version_compare( qexml_version, "1.4.0" )) == "older" ) & qexml_version_before_1_4_0 = .TRUE. ! RETURN END SUBROUTINE read_header !------------------------------------------------------------------------ SUBROUTINE read_status_ph( dirname, ierr ) !------------------------------------------------------------------------ ! USE control_ph, ONLY : current_iq, done_bands ! IMPLICIT NONE ! CHARACTER(LEN=*), INTENT(IN) :: dirname INTEGER, INTENT(OUT) :: ierr ! ! IF ( ionode ) THEN ! CALL iotk_open_read( iunpun, FILE = TRIM( dirname ) // '/' // & & TRIM( xmlpun ), IERR = ierr ) ! END IF ! CALL mp_bcast( ierr, ionode_id, intra_image_comm ) ! IF ( ierr > 0 ) RETURN ! ! ... then selected tags are read from the other sections ! IF ( ionode ) THEN ! CALL iotk_scan_begin( iunpun, "STATUS_PH" ) ! CALL iotk_scan_dat( iunpun, "DONE_BANDS", done_bands ) ! CALL iotk_scan_dat( iunpun, "CURRENT_Q", current_iq ) ! CALL iotk_scan_end( iunpun, "STATUS_PH" ) ! CALL iotk_close_read( iunpun ) END IF ! CALL mp_bcast( done_bands, ionode_id, intra_image_comm ) CALL mp_bcast( current_iq, ionode_id, intra_image_comm ) ! RETURN ! END SUBROUTINE read_status_ph ! !------------------------------------------------------------------------ SUBROUTINE read_control_ph( dirname, ierr ) !------------------------------------------------------------------------ USE control_ph, ONLY : ldisp, epsil, trans, zue, zeu USE el_phon, ONLY : elph USE ramanm, ONLY : lraman, elop ! IMPLICIT NONE ! CHARACTER(LEN=*), INTENT(IN) :: dirname INTEGER, INTENT(OUT) :: ierr ! IF ( ionode ) THEN ! CALL iotk_open_read( iunpun, FILE = TRIM( dirname ) // '/' // & & TRIM( xmlpun ), IERR = ierr ) ! END IF ! CALL mp_bcast( ierr, ionode_id, intra_image_comm ) ! IF ( ierr > 0 ) RETURN ! IF ( ionode ) THEN CALL iotk_scan_begin( iunpun, "CONTROL" ) ! CALL iotk_scan_dat( iunpun, "DISPERSION_RUN", ldisp ) CALL iotk_scan_dat( iunpun, "ELECTRIC_FIELD", epsil ) CALL iotk_scan_dat( iunpun, "PHONON_RUN", trans ) CALL iotk_scan_dat( iunpun, "ELECTRON_PHONON", elph ) CALL iotk_scan_dat( iunpun, "EFFECTIVE_CHARGE_EU", zeu ) CALL iotk_scan_dat( iunpun, "EFFECTIVE_CHARGE_PH", zue ) CALL iotk_scan_dat( iunpun, "RAMAN_TENSOR", lraman ) CALL iotk_scan_dat( iunpun, "ELECTRO_OPTIC", elop ) ! CALL iotk_scan_end( iunpun, "CONTROL" ) ! CALL iotk_close_read( iunpun ) END IF CALL mp_bcast( ldisp, ionode_id, intra_image_comm ) CALL mp_bcast( epsil, ionode_id, intra_image_comm ) CALL mp_bcast( trans, ionode_id, intra_image_comm ) CALL mp_bcast( elph, ionode_id, intra_image_comm ) CALL mp_bcast( zeu, ionode_id, intra_image_comm ) CALL mp_bcast( zue, ionode_id, intra_image_comm ) CALL mp_bcast( lraman, ionode_id, intra_image_comm ) CALL mp_bcast( elop, ionode_id, intra_image_comm ) ! RETURN ! END SUBROUTINE read_control_ph ! !------------------------------------------------------------------------ SUBROUTINE read_q( dirname, ierr ) !------------------------------------------------------------------------ ! USE disp, ONLY : nqs, x_q, done_iq ! IMPLICIT NONE ! CHARACTER(LEN=*), INTENT(IN) :: dirname INTEGER, INTENT(OUT) :: ierr ! IF ( ionode ) THEN ! CALL iotk_open_read( iunpun, FILE = TRIM( dirname ) // '/' // & & TRIM( xmlpun ), IERR = ierr ) ! END IF ! CALL mp_bcast( ierr, ionode_id, intra_image_comm ) ! IF ( ierr > 0 ) RETURN ! IF (ionode) THEN CALL iotk_scan_begin( iunpun, "Q_POINTS" ) ! CALL iotk_scan_dat( iunpun, "NUMBER_OF_Q_POINTS", nqs ) ! ALLOCATE(x_q(3,nqs)) CALL iotk_scan_dat( iunpun, "Q-POINT_COORDINATES", x_q(1:3,1:nqs) ) ! CALL iotk_scan_end( iunpun, "Q_POINTS" ) ! CALL iotk_close_read( iunpun ) ENDIF CALL mp_bcast( nqs, ionode_id, intra_image_comm ) IF (.NOT. ionode) THEN ALLOCATE(x_q(3,nqs)) ENDIF CALL mp_bcast( x_q, ionode_id, intra_image_comm ) RETURN ! END SUBROUTINE read_q SUBROUTINE read_partial_ph( dirname, ierr ) USE modes, ONLY : nirr USE partial, ONLY : done_irr, comp_irr USE efield_mod, ONLY : zstarue0_rec, zstarue0 USE dynmat, ONLY : dyn_rec, dyn USE control_ph, ONLY : current_iq, trans, zue IMPLICIT NONE CHARACTER(LEN=*), INTENT(IN) :: dirname INTEGER, INTENT(OUT) :: ierr INTEGER :: irr, iunout CHARACTER(LEN=256) :: filename, filename1 CHARACTER(LEN=6), EXTERNAL :: int_to_char ! IF ( ionode ) THEN ! filename= TRIM( dirname ) // '/' // & & TRIM( xmlpun_base ) // '.' // TRIM(int_to_char(current_iq)) ! END IF IF (ionode) THEN IF (trans) THEN done_irr=0 dyn=(0.0_DP,0.0_DP) dyn_rec=(0.0_DP,0.0_DP) zstarue0=(0.0_DP, 0.0_DP) DO irr=0,nirr CALL iotk_free_unit( iunout, ierr ) filename1=TRIM(filename) // "." // TRIM(int_to_char(irr)) CALL iotk_open_read(iunout, FILE = TRIM(filename1) // '.xml', & BINARY = .FALSE., IERR = ierr ) IF (ierr == 0 ) then CALL iotk_scan_begin( iunout, "PARTIAL_MATRIX" ) CALL iotk_scan_dat(iunout,"DONE_IRR",done_irr(irr)) IF (done_irr(irr)==1) comp_irr(irr)=1 CALL iotk_scan_dat(iunout,"PARTIAL_DYN",& dyn_rec(:,:)) dyn(:,:)=dyn(:,:) + dyn_rec(:,:) IF (zue) THEN CALL iotk_scan_dat(iunout, & "PARTIAL_ZUE", zstarue0_rec(:,:)) zstarue0(:,:)=zstarue0(:,:)+zstarue0_rec(:,:) ENDIF CALL iotk_scan_end( iunout, "PARTIAL_MATRIX" ) CALL iotk_close_read( iunout ) ELSE ierr=0 END IF ENDDO ENDIF ENDIF CALL mp_bcast( ierr, ionode_id, intra_image_comm ) IF (trans) THEN CALL mp_bcast( done_irr, ionode_id, intra_image_comm ) CALL mp_bcast( comp_irr, ionode_id, intra_image_comm ) CALL mp_bcast( dyn_rec, ionode_id, intra_image_comm ) CALL mp_bcast( dyn, ionode_id, intra_image_comm ) IF (zue) THEN CALL mp_bcast( zstarue0, ionode_id, intra_image_comm ) CALL mp_bcast( zstarue0_rec, ionode_id, intra_image_comm ) ENDIF ENDIF RETURN END SUBROUTINE read_partial_ph SUBROUTINE read_u( dirname, ierr ) ! ! This routine reads the tensors that have been already calculated and ! the displacement patterns. It reads also the code that tells the phonon ! where it stopped. The convention is the following: ! ! rec_code where_rec status description ! ! -1000 Nothing has been read. There is no recover file. ! -40 phq_setup Only the displacements u have been read from file ! -30 phq_init u and dyn(0) read from file ! -25 not yet active. Restart in solve_e_fpol ! -20 solve_e all previous. Stopped within solve_e. There ! should be a recover file. ! -10 solve_e2 epsilon and zstareu are available if requested. ! Within solve_e2. There should be a recover file. ! 2 phescf all previous, raman tenson and elop tensor are ! available if required. ! 10 solve_linter all previous, within solve linter. Recover file ! should be present. ! 20 phqscf all previous dyn_rec(irr) and zstarue0(irr) are ! available. ! 30 dynmatrix all previous, dyn and zstarue are available. ! ! USE modes, ONLY : nirr, npert, u, name_rap_mode USE control_ph, ONLY : current_iq, epsil, trans, zue, zeu, lgamma, & where_rec, rec_code, rec_code_read, done_epsil, & done_zeu, done_zue USE el_phon, ONLY : elph USE ramanm, ONLY : lraman, elop, ramtns, eloptns, done_lraman, done_elop USE efield_mod, ONLY : zstareu, zstarue, epsilon IMPLICIT NONE CHARACTER(LEN=*), INTENT(IN) :: dirname INTEGER, INTENT(OUT) :: ierr INTEGER :: imode0, imode, irr, ipert, iq, iunout CHARACTER(LEN=256) :: filename CHARACTER(LEN=6), EXTERNAL :: int_to_char IF ( ionode ) THEN ! filename= TRIM( dirname ) // '/' // & & TRIM( xmlpun_base ) // '.' // TRIM(int_to_char(current_iq)) CALL iotk_open_read( iunpun, FILE = TRIM( filename ) // '.xml', IERR = ierr ) ! END IF ! CALL mp_bcast( ierr, ionode_id, intra_image_comm ) ! IF ( ierr > 0 ) RETURN ! IF (ionode) THEN CALL iotk_scan_begin( iunpun, "TENSOR_INFO" ) ! CALL iotk_scan_dat(iunpun,"STOPPED_IN",where_rec) ! CALL iotk_scan_dat(iunpun,"RECOVER_CODE",rec_code_read) ! CALL iotk_scan_dat(iunpun,"QPOINT_NUMBER",iq) ! ENDIF CALL mp_bcast( iq, ionode_id, intra_image_comm ) IF (iq /= current_iq) CALL errore('read_partial_ph', & 'problems with current_iq', 1 ) IF (ionode) THEN ! IF (trans.OR.zeu.OR.elph) THEN CALL iotk_scan_dat(iunpun,"NUMBER_IRR_REP",nirr) imode0=0 DO irr=0,nirr IF (irr > 0) THEN CALL iotk_scan_dat(iunpun,"NUMBER_OF_PERTURBATIONS", npert(irr)) CALL iotk_scan_dat(iunpun,"SYMMETRY_TYPE",& name_rap_mode(imode0+1)) DO ipert=1,npert(irr) imode=imode0+ipert CALL iotk_scan_dat(iunpun,"DISPLACEMENT_PATTERN",u(:,imode)) IF (ipert > 1) name_rap_mode(imode)=name_rap_mode(imode0+1) ENDDO imode0=imode0+npert(irr) ENDIF ENDDO ! ENDIF ! ! read all flags ! IF (lgamma) THEN CALL iotk_scan_dat( iunpun, "DONE_ELECTRIC_FIELD", done_epsil ) CALL iotk_scan_dat( iunpun, "DONE_EFFECTIVE_CHARGE_EU", done_zeu ) CALL iotk_scan_dat( iunpun, "DONE_EFFECTIVE_CHARGE_PH", done_zue ) CALL iotk_scan_dat( iunpun, "DONE_RAMAN_TENSOR", done_lraman ) CALL iotk_scan_dat( iunpun, "DONE_ELECTRO_OPTIC", done_elop ) IF (done_epsil) & CALL iotk_scan_dat(iunpun,"DIELECTRIC_CONSTANT",epsilon) IF (done_zeu) & CALL iotk_scan_dat(iunpun,"EFFECTIVE_CHARGES_EU",zstareu) IF (done_lraman) & CALL iotk_scan_dat(iunpun,"RAMAN_TNS",ramtns) IF (done_elop) & CALL iotk_scan_dat(iunpun,"ELOP_TNS",eloptns) IF (done_zue) & CALL iotk_scan_dat(iunpun,"EFFECTIVE_CHARGES_UE",zstarue) ENDIF ! CALL iotk_scan_end( iunpun, "TENSOR_INFO" ) ! CALL iotk_close_read( iunpun ) ENDIF CALL mp_bcast( where_rec, ionode_id, intra_image_comm ) CALL mp_bcast( rec_code_read, ionode_id, intra_image_comm ) rec_code=rec_code_read IF (lgamma) THEN CALL mp_bcast( done_epsil, ionode_id, intra_image_comm ) CALL mp_bcast( done_zeu, ionode_id, intra_image_comm ) CALL mp_bcast( done_zue, ionode_id, intra_image_comm ) CALL mp_bcast( done_lraman, ionode_id, intra_image_comm ) CALL mp_bcast( done_elop, ionode_id, intra_image_comm ) IF (done_epsil) CALL mp_bcast( epsilon, ionode_id, intra_image_comm ) IF (done_zeu) CALL mp_bcast( zstareu, ionode_id, intra_image_comm ) IF (done_zue) CALL mp_bcast( zstarue, ionode_id, intra_image_comm ) IF (done_lraman) CALL mp_bcast( ramtns, ionode_id, intra_image_comm ) IF (done_elop) CALL mp_bcast( eloptns, ionode_id, intra_image_comm ) ENDIF ! IF (trans.OR.zeu.OR.elph) THEN CALL mp_bcast( nirr, ionode_id, intra_image_comm ) CALL mp_bcast( npert, ionode_id, intra_image_comm ) CALL mp_bcast( u, ionode_id, intra_image_comm ) CALL mp_bcast( name_rap_mode, ionode_id, intra_image_comm ) ! ENDIF RETURN END SUBROUTINE read_u !---------------------------------------------------------------------------- SUBROUTINE check_status_run( ) !---------------------------------------------------------------------------- ! ! ... ! ... This routine sets the situation of the grid according to ! ... the files that it finds on the directory .phsave. ! ... Check if representation files exist and which representations ! ... have been already calculated. ! ... set the initial information on the grid ! ... it sets done_iq and done_rep_iq to 1 for the q and the ! ... representations that have already been done. ! ... Moreover it sets rep_iq, the number of representation for each q. ! USE disp, ONLY : nqs, done_iq, done_rep_iq, rep_iq, nsymq_iq, npert_iq USE ions_base, ONLY : nat USE control_ph, ONLY : trans, zeu ! IMPLICIT NONE ! CHARACTER(LEN=256) :: dirname, filename, filename1 INTEGER :: iunout, iq, irr, ierr CHARACTER(LEN=6), EXTERNAL :: int_to_char ! CALL init_status_run() ! dirname = TRIM( tmp_dir_ph ) // TRIM( prefix ) // '.phsave' DO iq=1, nqs IF ( ionode ) THEN ! CALL iotk_free_unit( iunout, ierr ) filename= TRIM( dirname ) // '/' // & & TRIM( xmlpun_base ) // '.' // TRIM(int_to_char(iq)) CALL iotk_open_read( iunout, FILE = TRIM( filename ) // '.xml', IERR = ierr ) IF (ierr /= 0) CYCLE CALL iotk_scan_begin( iunout, "TENSOR_INFO" ) ! CALL iotk_scan_dat(iunout,"QPOINT_GROUP_RANK",nsymq_iq(iq)) ! IF (trans.OR.zeu) THEN CALL iotk_scan_dat(iunout,"NUMBER_IRR_REP",rep_iq(iq)) DO irr=1,rep_iq(iq) CALL iotk_scan_dat(iunout,"NUMBER_OF_PERTURBATIONS",& npert_iq(irr,iq)) ENDDO ENDIF CALL iotk_scan_end( iunout, "TENSOR_INFO" ) CALL iotk_close_read(iunout) IF (trans.OR.zeu) THEN DO irr=rep_iq(iq)+1,3*nat done_rep_iq(irr,iq)=2 ENDDO DO irr=0,rep_iq(iq) filename1=TRIM(filename) // "." // TRIM(int_to_char(irr)) CALL iotk_open_read(iunout, FILE = TRIM(filename1) // '.xml', & BINARY = .FALSE., IERR = ierr ) IF (ierr /= 0 ) CYCLE CALL iotk_scan_begin( iunout, "PARTIAL_MATRIX" ) CALL iotk_scan_dat(iunout,"DONE_IRR",done_rep_iq(irr,iq)) CALL iotk_scan_end( iunout, "PARTIAL_MATRIX" ) CALL iotk_close_read(iunout) END DO done_iq(iq)=1 DO irr=0,rep_iq(iq) IF (done_rep_iq(irr,iq) /= 1) THEN done_iq(iq)=0 EXIT ENDIF ENDDO END IF END IF END DO ! CALL mp_bcast( done_iq, ionode_id, intra_image_comm ) CALL mp_bcast( rep_iq, ionode_id, intra_image_comm ) CALL mp_bcast( nsymq_iq, ionode_id, intra_image_comm ) CALL mp_bcast( npert_iq, ionode_id, intra_image_comm ) CALL mp_bcast( done_rep_iq, ionode_id, intra_image_comm ) ! ! RETURN ! END SUBROUTINE check_status_run SUBROUTINE init_status_run() USE disp, ONLY : nqs, done_iq, done_rep_iq, rep_iq, nsymq_iq, npert_iq, & comp_iq, comp_irr_iq USE ions_base, ONLY : nat USE mp_global, ONLY : nimage IMPLICIT NONE ALLOCATE(done_iq(nqs)) ALLOCATE(rep_iq(nqs)) ALLOCATE(done_rep_iq(0:3*nat,nqs)) ALLOCATE(nsymq_iq(nqs)) ALLOCATE(npert_iq(3*nat,nqs)) ALLOCATE(comp_iq(nqs)) IF (nimage>1) ALLOCATE(comp_irr_iq(0:3*nat,nqs)) done_iq=0 rep_iq=3*nat done_rep_iq=0 nsymq_iq=0 npert_iq=0 IF ( allocated(comp_irr_iq) ) comp_irr_iq=0 comp_iq=0 RETURN END SUBROUTINE init_status_run SUBROUTINE destroy_status_run() USE start_k, ONLY : xk_start, wk_start USE disp, ONLY : nqs, done_iq, done_rep_iq, rep_iq, nsymq_iq, npert_iq, & comp_iq, comp_irr_iq, x_q IMPLICIT NONE IF (ALLOCATED(x_q)) DEALLOCATE(x_q) IF (ALLOCATED(done_iq)) DEALLOCATE(done_iq) IF (ALLOCATED(rep_iq)) DEALLOCATE(rep_iq) IF (ALLOCATED(done_rep_iq)) DEALLOCATE(done_rep_iq) IF (ALLOCATED(nsymq_iq)) DEALLOCATE(nsymq_iq) IF (ALLOCATED(npert_iq)) DEALLOCATE(npert_iq) IF (ALLOCATED(comp_iq)) DEALLOCATE(comp_iq) IF (ALLOCATED(comp_irr_iq)) DEALLOCATE(comp_irr_iq) ! ! Note that these two variables are allocated by read_file. ! They cannot be deallocated by clean_pw because the starting xk and wk ! points must be known at each q point. ! The logic of these two variables must be improved. ! IF (ALLOCATED( xk_start )) DEALLOCATE( xk_start ) IF (ALLOCATED( wk_start )) DEALLOCATE( wk_start ) END SUBROUTINE destroy_status_run ! END MODULE ph_restart PHonon/PH/d2mxc.f900000644000700200004540000000406412053145632013127 0ustar marsamoscm! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- function d2mxc (rho) !----------------------------------------------------------------------- ! ! second derivative of the xc potential with respect to the local density ! Perdew and Zunger parameterization of the Ceperley-Alder functional ! USE kinds, ONLY: DP implicit none ! real (DP) :: rho, d2mxc ! input: the charge density ( positive ) ! output: the second derivative of the xc potent real (DP) :: b1, b2, gc, a, b, c, d, pi, thofpi_3, fpioth_3, & thopi_3, tm1, tm2, tm3, tm4, tm5, tm6 ! parameters defining the functionals ! ! pi ! (3/4/pi)^0.333 ! (4*pi/3)^0.333 ! (3/pi)^0.333 ! 35.d0*b1, ! 76.d0*b1*b1 + 64.d0*b2 ! 35.d0*b1*b1*b1 + 234.d0*b1*b2 ! 140.d0*b2*b1*b1 + 176.d0*b2*b2 ! 175.d0*b1*b2*b2 ! 64.d0*b2*b2*b2 parameter (b1 = 1.0529d0, b2 = 0.3334d0, gc = - 0.1423d0, a = & 0.0311d0, b = - 0.0480d0, c = 0.0020d0, d = - 0.0116d0, pi = & 3.14159265358979d0, fpioth_3 = 1.61199195401647d0, thofpi_3 = & 0.620350490899400d0, thopi_3 = 0.98474502184270d0, tm1 = & 36.85150d0, tm2 = 105.59107916d0, tm3 = 122.996139546115d0, tm4 = & 71.30831794516d0, tm5 = 20.4812455967d0, tm6 = 2.371792877056d0) real (DP) :: rs, x, den rs = thofpi_3 * (1.d0 / rho) **0.3333333333333333d0 if (rs.ge.1.d0) then x = sqrt (rs) den = 1.d0 + x * b1 + b2 * x**2 d2mxc = - gc * (tm1 * x + tm2 * x**2 + tm3 * x**3 + tm4 * x**4 & + tm5 * x**5 + tm6 * x**6) / ( (rho**2) * (den**4) * 216.d0) else d2mxc = (9.d0 * a + (6.d0 * c + 8.d0 * d) * rs + 8.d0 * c * rs & * log (rs) ) / (rho**2) / 27.d0 endif rs = rs * fpioth_3 d2mxc = d2mxc + (2.d0 / 9.d0 * thopi_3 * rs**5) d2mxc = 2.d0 * d2mxc return end function d2mxc PHonon/PH/bcast_ph_input.f900000644000700200004540000001022612053145632015111 0ustar marsamoscm! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine bcast_ph_input ( ) !----------------------------------------------------------------------- ! ! In this routine the first processor sends the phonon input to all ! the other processors ! ! #ifdef __MPI use mp, only: mp_bcast USE mp_global, only : intra_image_comm USE control_ph, ONLY : start_irr, last_irr, start_q, last_q, nmix_ph, & niter_ph, lnoloc, alpha_mix, tr2_ph, lrpa, recover, & ldisp, reduce_io, zue, zeu, epsil, trans, & lgamma, ldiag, lqdir, search_sym, electron_phonon USE gamma_gamma, ONLY : asr USE disp, ONLY : nq1, nq2, nq3 USE partial, ONLY : nat_todo USE freq_ph, ONLY : fpol USE output, ONLY : fildvscf, fildyn, fildrho use io_files, ONLY : tmp_dir, prefix USE control_flags, only: iverbosity, modenum USE ramanm, ONLY: lraman, elop, dek, eth_rps, eth_ns USE input_parameters, ONLY: max_seconds USE input_parameters, ONLY : nk1, nk2, nk3, k1, k2, k3 USE ions_base, ONLY : amass USE io_global, ONLY : ionode_id USE run_info, ONLY : title USE el_phon, ONLY : elph_nbnd_min,elph_nbnd_max,el_ph_ngauss, el_ph_nsigma, el_ph_sigma USE dfile_star, ONLY : drho_star, dvscf_star implicit none ! ! logicals ! call mp_bcast (lgamma, ionode_id ) call mp_bcast (epsil, ionode_id ) call mp_bcast (trans, ionode_id ) call mp_bcast (zue, ionode_id ) call mp_bcast (zeu, ionode_id ) call mp_bcast (reduce_io, ionode_id ) call mp_bcast (ldisp, ionode_id ) call mp_bcast (lraman, ionode_id ) call mp_bcast (elop, ionode_id ) call mp_bcast (fpol, ionode_id ) call mp_bcast (recover, ionode_id ) call mp_bcast (asr, ionode_id ) call mp_bcast (lrpa, ionode_id ) call mp_bcast (lnoloc, ionode_id ) call mp_bcast (ldiag, ionode_id ) call mp_bcast (lqdir, ionode_id ) call mp_bcast (search_sym, ionode_id) ! ! integers ! call mp_bcast (start_irr, ionode_id ) call mp_bcast (last_irr, ionode_id ) call mp_bcast (start_q, ionode_id ) call mp_bcast (last_q, ionode_id ) call mp_bcast (niter_ph, ionode_id ) call mp_bcast (nmix_ph, ionode_id ) call mp_bcast (iverbosity, ionode_id ) call mp_bcast (modenum, ionode_id ) call mp_bcast (nat_todo, ionode_id ) CALL mp_bcast( nq1, ionode_id ) CALL mp_bcast( nq2, ionode_id ) CALL mp_bcast( nq3, ionode_id ) CALL mp_bcast( nk1, ionode_id ) CALL mp_bcast( nk2, ionode_id ) CALL mp_bcast( nk3, ionode_id ) CALL mp_bcast( k1, ionode_id ) CALL mp_bcast( k2, ionode_id ) CALL mp_bcast( k3, ionode_id ) CALL mp_bcast( elph_nbnd_min, ionode_id ) CALL mp_bcast( elph_nbnd_max, ionode_id ) CALL mp_bcast( el_ph_ngauss, ionode_id ) CALL mp_bcast( el_ph_nsigma, ionode_id ) ! ! real*8 ! call mp_bcast (tr2_ph, ionode_id ) call mp_bcast (eth_rps, ionode_id ) call mp_bcast (eth_ns, ionode_id ) call mp_bcast (amass, ionode_id ) call mp_bcast (alpha_mix, ionode_id ) call mp_bcast (max_seconds, ionode_id ) call mp_bcast (dek, ionode_id ) CALL mp_bcast( el_ph_sigma, ionode_id ) ! ! characters ! call mp_bcast (title, ionode_id ) call mp_bcast (fildyn, ionode_id ) call mp_bcast (fildvscf, ionode_id ) call mp_bcast (fildrho, ionode_id ) call mp_bcast (tmp_dir, ionode_id ) call mp_bcast (prefix, ionode_id ) call mp_bcast (electron_phonon, ionode_id ) ! ! derived type (one bit at a time) ! call mp_bcast (drho_star%open, ionode_id) call mp_bcast (drho_star%pat, ionode_id) call mp_bcast (drho_star%dir, ionode_id) call mp_bcast (drho_star%ext, ionode_id) call mp_bcast (drho_star%basis, ionode_id) ! call mp_bcast (dvscf_star%open, ionode_id) call mp_bcast (dvscf_star%pat, ionode_id) call mp_bcast (dvscf_star%dir, ionode_id) call mp_bcast (dvscf_star%ext, ionode_id) call mp_bcast (dvscf_star%basis, ionode_id) #endif return end subroutine bcast_ph_input PHonon/PH/transform_int_nc.f900000644000700200004540000001764712053145632015472 0ustar marsamoscm! ! Copyright (C) 2006 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !---------------------------------------------------------------------------- SUBROUTINE transform_int1_nc(int1,na,iflag) !---------------------------------------------------------------------------- ! ! This routine multiply int1 by the identity and the Pauli ! matrices and saves it in int1_nc. ! USE kinds, ONLY : DP USE ions_base, ONLY : nat, ityp USE uspp_param, ONLY : nh, nhm USE spin_orb, ONLY : domag USE noncollin_module, ONLY : nspin_mag USE phus, ONLY : int1_nc ! IMPLICIT NONE INTEGER :: na, iflag COMPLEX(DP) :: int1(nhm,nhm,3,nat,nspin_mag) ! ! ... local variables ! INTEGER :: ih, jh, ipol, np np=ityp(na) DO ih = 1, nh(np) DO jh = 1, nh(np) DO ipol=1,3 IF (iflag==0) THEN IF (domag) THEN int1_nc(ih,jh,ipol,na,1)= & int1(ih,jh,ipol,na,1)+int1(ih,jh,ipol,na,4) int1_nc(ih,jh,ipol,na,2)= & int1(ih,jh,ipol,na,2) - (0.d0, 1.d0) * int1(ih,jh,ipol,na,3) int1_nc(ih,jh,ipol,na,3)= & int1(ih,jh,ipol,na,2) + (0.d0, 1.d0) * int1(ih,jh,ipol,na,3) int1_nc(ih,jh,ipol,na,4)= & int1(ih,jh,ipol,na,1) - int1(ih,jh,ipol,na,4) ELSE int1_nc(ih,jh,ipol,na,1)=int1(ih,jh,ipol,na,1) int1_nc(ih,jh,ipol,na,4)=int1(ih,jh,ipol,na,1) END IF ELSE IF (domag) THEN int1_nc(ih,jh,ipol,na,1)= & CONJG(int1(ih,jh,ipol,na,1)+int1(ih,jh,ipol,na,4)) int1_nc(ih,jh,ipol,na,2)=CONJG(int1(ih,jh,ipol,na,2)) - & (0.d0, 1.d0)*CONJG(int1(ih,jh,ipol,na,3)) int1_nc(ih,jh,ipol,na,3)=CONJG(int1(ih,jh,ipol,na,2)) + & (0.d0, 1.d0)*CONJG(int1(ih,jh,ipol,na,3)) int1_nc(ih,jh,ipol,na,4)= & CONJG(int1(ih,jh,ipol,na,1) - int1(ih,jh,ipol,na,4)) ELSE int1_nc(ih,jh,ipol,na,1)=CONJG(int1(ih,jh,ipol,na,1)) int1_nc(ih,jh,ipol,na,4)=CONJG(int1(ih,jh,ipol,na,1)) END IF END IF END DO END DO END DO RETURN END SUBROUTINE transform_int1_nc ! !---------------------------------------------------------------------------- SUBROUTINE transform_int2_nc(int2, nb, iflag) !---------------------------------------------------------------------------- ! ! This routine sets int2_so for the atomic species which do not ! have a spin-orbit pseudopotential ! USE kinds, ONLY : DP USE ions_base, ONLY : nat, ityp USE uspp_param, ONLY : nh, nhm USE phus, ONLY : int2_so ! IMPLICIT NONE INTEGER :: nb, iflag COMPLEX(DP) :: int2(nhm,nhm,3,nat,nat) ! ! ... local variables ! INTEGER :: ih, jh, np, na, ipol np=ityp(nb) DO ih = 1, nh(np) DO jh = 1, nh(np) DO na=1,nat DO ipol=1,3 IF (iflag==0) THEN int2_so(ih,jh,ipol,na,nb,1)=int2(ih,jh,ipol,na,nb) int2_so(ih,jh,ipol,na,nb,4)=int2(ih,jh,ipol,na,nb) ELSE int2_so(ih,jh,ipol,na,nb,1)=CONJG(int2(ih,jh,ipol,na,nb)) int2_so(ih,jh,ipol,na,nb,4)=CONJG(int2(ih,jh,ipol,na,nb)) END IF END DO END DO END DO END DO RETURN END SUBROUTINE transform_int2_nc !---------------------------------------------------------------------------- SUBROUTINE transform_int3_nc(int3,na,npert) !---------------------------------------------------------------------------- ! ! This routine multiply int3 by the identity and the Pauli ! matrices and saves it in int3_nc. ! USE kinds, ONLY : DP USE ions_base, ONLY : nat, ityp USE uspp_param, ONLY : nh, nhm USE noncollin_module, ONLY : nspin_mag USE spin_orb, ONLY : domag USE phus, ONLY : int3_nc ! IMPLICIT NONE INTEGER :: na COMPLEX(DP) :: int3(nhm,nhm,npert,nat,nspin_mag) ! ! ... local variables ! INTEGER :: ih, jh, ipol, np, npert np=ityp(na) DO ih = 1, nh(np) DO jh = 1, nh(np) DO ipol=1,npert IF (domag) THEN int3_nc(ih,jh,ipol,na,1)=int3(ih,jh,ipol,na,1)+int3(ih,jh,ipol,na,4) int3_nc(ih,jh,ipol,na,2)= & int3(ih,jh,ipol,na,2) - (0.d0, 1.d0) * int3(ih,jh,ipol,na,3) int3_nc(ih,jh,ipol,na,3)= & int3(ih,jh,ipol,na,2) + (0.d0, 1.d0) * int3(ih,jh,ipol,na,3) int3_nc(ih,jh,ipol,na,4)= & int3(ih,jh,ipol,na,1) - int3(ih,jh,ipol,na,4) ELSE int3_nc(ih,jh,ipol,na,1)=int3(ih,jh,ipol,na,1) int3_nc(ih,jh,ipol,na,4)=int3(ih,jh,ipol,na,1) END IF END DO END DO END DO RETURN END SUBROUTINE transform_int3_nc !---------------------------------------------------------------------------- SUBROUTINE transform_int4_nc(int4,na) !---------------------------------------------------------------------------- ! ! This routine multiply int4 by the identity and the Pauli ! matrices and saves it in int4_nc. ! USE kinds, ONLY : DP USE ions_base, ONLY : nat, ityp USE uspp_param, ONLY : nh, nhm USE uspp, ONLY : ijtoh USE noncollin_module, ONLY : nspin_mag USE spin_orb, ONLY : domag USE phus, ONLY : int4_nc ! IMPLICIT NONE INTEGER :: na COMPLEX(DP) :: int4(nhm*(nhm+1)/2,3,3,nat,nspin_mag) ! ! ... local variables ! INTEGER :: ih, jh, ipol, jpol, np INTEGER :: ijh np=ityp(na) DO ih = 1, nh(np) DO jh = 1, nh(np) ijh=ijtoh(ih,jh,np) DO ipol=1,3 DO jpol=1,3 IF (domag) THEN int4_nc(ih,jh,ipol,jpol,na,1)= & int4(ijh,ipol,jpol,na,1)+int4(ijh,ipol,jpol,na,4) int4_nc(ih,jh,ipol,jpol,na,2)= & int4(ijh,ipol,jpol,na,2)-(0.d0,1.d0)*int4(ijh,ipol,jpol,na,3) int4_nc(ih,jh,ipol,jpol,na,3)= & int4(ijh,ipol,jpol,na,2)+(0.d0,1.d0)*int4(ijh,ipol,jpol,na,3) int4_nc(ih,jh,ipol,jpol,na,4)= & int4(ijh,ipol,jpol,na,1)-int4(ijh,ipol,jpol,na,4) ELSE int4_nc(ih,jh,ipol,jpol,na,1)= int4(ijh,ipol,jpol,na,1) int4_nc(ih,jh,ipol,jpol,na,4)= int4(ijh,ipol,jpol,na,1) END IF END DO END DO END DO END DO RETURN END SUBROUTINE transform_int4_nc !---------------------------------------------------------------------------- SUBROUTINE transform_int5_nc(int5, nb) !---------------------------------------------------------------------------- ! ! This routine sets int5_so for the atomic species which do not ! have a spin-orbit pseudopotential ! USE kinds, ONLY : DP USE ions_base, ONLY : nat, ityp USE uspp, ONLY : ijtoh USE uspp_param, ONLY : nh, nhm USE phus, ONLY : int5_so ! IMPLICIT NONE INTEGER :: nb COMPLEX(DP) :: int5(nhm*(nhm+1)/2,3,3,nat,nat) ! ! ... local variables ! INTEGER :: ih, jh, np, na, ipol, jpol INTEGER :: ijh np=ityp(nb) DO ih = 1, nh(np) DO jh = 1, nh(np) ijh=ijtoh(ih,jh,np) DO na=1,nat DO ipol=1,3 DO jpol=1,3 int5_so(ih,jh,ipol,jpol,na,nb,1)=int5(ijh,ipol,jpol,na,nb) int5_so(ih,jh,ipol,jpol,na,nb,4)=int5(ijh,ipol,jpol,na,nb) END DO END DO END DO END DO END DO RETURN END SUBROUTINE transform_int5_nc PHonon/PH/adddvepsi_us.f900000644000700200004540000001062312053145632014562 0ustar marsamoscm! ! Copyright (C) 2001-2012 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! SUBROUTINE adddvepsi_us(becp1,becp2,ipol,kpoint,dvpsi) ! This subdoutine adds to dvpsi the terms which depend on the augmentation ! charge. It assumes that the variable dpqq, has been set and it is in ! the crystal basis. ! It calculates the last two terms of Eq.10 in JCP 21, 9934 (2004). ! P^+_c is applied in solve_e. ! USE kinds, only : DP USE spin_orb, ONLY : lspinorb USE uspp, ONLY : nkb, vkb, qq, qq_so USE wvfct, ONLY : npwx, npw, nbnd USE ions_base, ONLY : nat, ityp, ntyp => nsp USE noncollin_module, ONLY : noncolin, npol USE uspp_param, only: nh USE phus, ONLY : dpqq, dpqq_so USE becmod, ONLY : bec_type USE control_ph, ONLY: nbnd_occ USE control_flags, ONLY : gamma_only implicit none integer, intent(in) :: ipol, kpoint TYPE(bec_type), intent(in) :: becp1 TYPE(bec_type), intent(in) :: becp2 COMPLEX(KIND=DP), INTENT(INOUT) :: dvpsi(npwx*npol,nbnd) complex(DP), allocatable :: ps(:), ps_nc(:,:) REAL(KIND=DP), ALLOCATABLE :: ps_r(:) integer:: ijkb0, nt, na, ih, jh, ikb, jkb, ibnd, is, js, ijs IF (noncolin) THEN allocate (ps_nc(nbnd,npol)) ELSEIF (gamma_only) THEN ALLOCATE (ps_r(nbnd)) ELSE allocate (ps(nbnd)) END IF ijkb0 = 0 do nt = 1, ntyp do na = 1, nat if (ityp(na).eq.nt) then do ih = 1, nh (nt) ikb = ijkb0 + ih IF (noncolin) THEN ps_nc = (0.d0,0.d0) ELSEIF (gamma_only) THEN ps_r = 0.0_DP ELSE ps = (0.d0,0.d0) END IF do jh = 1, nh (nt) jkb = ijkb0 + jh do ibnd=1, nbnd_occ(kpoint) IF (noncolin) THEN IF (lspinorb) THEN ijs=0 do is=1,npol do js=1,npol ijs=ijs+1 ps_nc(ibnd,is)=ps_nc(ibnd,is) + & qq_so(ih,jh,ijs,nt)* & (0.d0,1.d0)*becp2%nc(jkb,js,ibnd) & + becp1%nc(jkb,js,ibnd)* & dpqq_so(ih,jh,ijs,ipol,nt) enddo enddo ELSE DO is=1,npol ps_nc(ibnd,is)=ps_nc(ibnd,is)+ & qq(ih,jh,nt)*becp2%nc(jkb,is,ibnd)*(0.d0,1.d0) & + dpqq(ih,jh,ipol,nt)* & becp1%nc(jkb,is,ibnd) END DO END IF ELSEIF (gamma_only) THEN ps_r(ibnd) = ps_r(ibnd)+qq(ih,jh,nt)*becp2& &%r(jkb,ibnd) + dpqq(ih,jh,ipol,nt)*& & becp1%r(jkb,ibnd) ELSE ps(ibnd) = ps(ibnd)+qq(ih,jh,nt)*becp2%k(jkb,ibnd) & *(0.d0,1.d0) + & dpqq(ih,jh,ipol,nt)* becp1%k(jkb,ibnd) END IF enddo enddo do ibnd = 1, nbnd_occ (kpoint) IF (noncolin) THEN CALL zaxpy(npw,ps_nc(ibnd,1),vkb(1,ikb),1, & dvpsi(1,ibnd),1) CALL zaxpy(npw,ps_nc(ibnd,2),vkb(1,ikb),1, & dvpsi(1+npwx,ibnd),1) ELSEIF (gamma_only) THEN CALL zaxpy(npw,CMPLX(ps_r(ibnd),0.0_DP,KIND=DP)& &,vkb(1,ikb),1,dvpsi(1,ibnd),1) ELSE CALL zaxpy(npw,ps(ibnd),vkb(1,ikb),1,dvpsi(1,ibnd),1) END IF enddo enddo ijkb0=ijkb0+nh(nt) endif enddo enddo if (jkb.ne.nkb) call errore ('adddvepsi_us', 'unexpected error', 1) IF (noncolin) THEN deallocate(ps_nc) ELSEIF (gamma_only) THEN DEALLOCATE(ps_r) ELSE deallocate(ps) END IF RETURN END SUBROUTINE adddvepsi_us PHonon/PH/write_epsilon_and_zeu.f900000644000700200004540000000266612053145632016510 0ustar marsamoscm! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine write_epsilon_and_zeu (zstareu, epsilon, nat, iudyn) !----------------------------------------------------------------------- USE kinds, only : DP USE control_ph, ONLY : xmldyn implicit none ! input variables integer :: iudyn, nat ! unit number ! number of atom in the unit cell real(DP) :: zstareu (3, 3, nat), epsilon (3, 3), chi(3, 3) ! the effective charges ! the dielectric tensor ! local variables integer :: na, icar, jcar ! counter on atoms ! cartesian coordinate counters ! ! write dielectric tensor and Z(E,Us) effective charges on iudyn ! IF (.NOT.xmldyn) THEN write (iudyn, '(/,5x,"Dielectric Tensor:",/)') write (iudyn, '(3f24.12)') ((epsilon(icar,jcar), jcar=1,3), icar=1,3) write (iudyn, '(/5x, "Effective Charges E-U: Z_{alpha}{s,beta}",/)') do na = 1, nat write (iudyn, '(5x,"atom # ",i4)') na write (iudyn, '(3f24.12)') ((zstareu(icar,jcar,na), jcar=1,3), icar=1,3) enddo ENDIF ! ! write dielectric tensor and Z(E,Us) effective charges on standard output ! CALL summarize_epsilon() CALL summarize_zeu() return end subroutine write_epsilon_and_zeu PHonon/PH/dfile_star.f900000644000700200004540000003635412053145632014235 0ustar marsamoscm ! Copyright (C) 2012 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !---------------------------------------------------------------------------- MODULE dfile_star !---------------------------------------------------------------------------- ! USE kinds, ONLY : DP TYPE open_star_descriptor LOGICAL :: open LOGICAL :: pat CHARACTER(len=256) :: dir CHARACTER(len=10) :: basis CHARACTER(len=256) :: ext END TYPE open_star_descriptor ! NOTE: default values are set in phq_readin TYPE(open_star_descriptor) :: & drho_star, & ! dvscf_star ! TYPE rotated_pattern_repr #ifdef __STD_F95 #define __ALLOCATABLE pointer #else #define __ALLOCATABLE allocatable #endif INTEGER,__ALLOCATABLE :: npert (:), irgq (:) ! output: the dimension of each represe ! output: the small group of q INTEGER :: nsymq, irotmq, nirr, npertx ! output: the order of the small group ! output: the symmetry sending q -> -q+ ! output: the number of irr. representa ! output: the max number of irreps ! REAL(DP),__ALLOCATABLE :: gi (:,:), gimq (:), eigen(:) ! output: [S(irotq)*q - q] ! output: [S(irotmq)*q + q] ! output: eigenvalues of the dynmat ! COMPLEX(DP),__ALLOCATABLE :: u(:,:), t(:,:,:,:), tmq (:,:,:) ! output: the pattern vectors ! output: the symmetry matrices ! output: the matrice sending q -> -q+G LOGICAL :: minus_q ! output: if true one symmetry send q -> -q+G INTEGER,__ALLOCATABLE :: num_rap_mode(:) CHARACTER(len=15),__ALLOCATABLE :: name_rap_mode(:) ! output: the number of the representation of each mode ! output: the name of the representation for each group of modes END TYPE rotated_pattern_repr CONTAINS SUBROUTINE allocate_rotated_pattern_repr(rpat, nat, npertx) TYPE(rotated_pattern_repr),INTENT(inout) :: rpat INTEGER,INTENT(in) :: nat, npertx ! #ifdef __STD_F95 NULLIFY ( rpat%npert, rpat%irgq, rpat%gi, rpat%gimq, rpat%eigen, & rpat%u, rpat%t, rpat%tmq, rpat%num_rap_mode, rpat%name_rap_mode ) #endif ALLOCATE(rpat%npert(3*nat)) ALLOCATE(rpat%irgq(48)) ALLOCATE(rpat%gi(3,48)) ALLOCATE(rpat%gimq(3)) ALLOCATE(rpat%eigen(3*nat)) ALLOCATE(rpat%u(3*nat, 3*nat)) ALLOCATE(rpat%t(npertx, npertx, 48, 3*nat)) ALLOCATE(rpat%tmq(npertx, npertx, 3*nat)) ALLOCATE(rpat%num_rap_mode(3*nat)) ALLOCATE(rpat%name_rap_mode(3*nat)) ! END SUBROUTINE allocate_rotated_pattern_repr SUBROUTINE deallocate_rotated_pattern_repr(rpat) TYPE(rotated_pattern_repr),INTENT(inout) :: rpat ! DEALLOCATE(rpat%npert) DEALLOCATE(rpat%irgq) DEALLOCATE(rpat%gi) DEALLOCATE(rpat%gimq) DEALLOCATE(rpat%eigen) DEALLOCATE(rpat%u) DEALLOCATE(rpat%t) DEALLOCATE(rpat%tmq) DEALLOCATE(rpat%num_rap_mode) DEALLOCATE(rpat%name_rap_mode) ! END SUBROUTINE deallocate_rotated_pattern_repr !----------------------------------------------------------------------- SUBROUTINE write_dfile_star(descr, source, nsym, xq, u, nq, sxq, isq, s, & sr, invs, irt, ntyp, ityp, dfile_minus_q, iq_ ) !----------------------------------------------------------------------- ! ! Electron-phonon calculation from data saved in dfile_rot ! USE kinds, ONLY : DP USE fft_base, ONLY : dfftp, cgather_sym USE cell_base, ONLY : at, bg USE ions_base, ONLY : nat, tau, amass USE symm_base, ONLY : ftau, t_rev USE lsda_mod, ONLY : nspin USE modes, ONLY : nirr, npert, npertx, rtau USE units_ph, ONLY : lrdrho USE io_global, ONLY : stdout , ionode, ionode_id use io_files, ONLY : find_free_unit, diropn, prefix USE constants, ONLY : tpi USE dfile_autoname, ONLY : dfile_name USE save_ph, ONLY : tmp_dir_save USE control_ph, ONLY : search_sym USE noncollin_module, ONLY : nspin_mag USE mp_global, ONLY : intra_image_comm USE mp, ONLY : mp_bcast USE wrappers, ONLY : f_mkdir ! IMPLICIT NONE ! input variables: TYPE(open_star_descriptor),INTENT(inout) :: descr ! what to do, and where to put it CHARACTER(len=*),INTENT(in) :: source ! the frile where the quantity to rotate is currently stored INTEGER,INTENT(in) :: nsym, nq, isq(48) ! number of symmetry operations ! number of q in the star ! symmetry op. giving the rotated q INTEGER :: iq_ INTEGER,INTENT(in) :: s(3, 3, 48), invs(48), irt(48, nat) ! symmetry matrices and their inverses REAL(DP) :: sr(3,3,48) ! symmetry matrices in cartesian coordinates REAL(DP),INTENT(in) :: xq(3), sxq (3, 48) ! corrent q-point at which drho has been caclulated ! list of the q in the star COMPLEX(DP),INTENT(in) :: u(3*nat, 3*nat) ! the modes of the starting drho ! INTEGER,INTENT(in) :: ntyp, ityp(nat) LOGICAL,INTENT(in) :: dfile_minus_q ! if .true. also use time reversal to save drho(-q) = conjg(drho(q)) ! local variables INTEGER :: na, i, j ! local variables INTEGER :: isym, nsymrot, iudfile_rot, iudfile ! auxiliary xq\cdot\tau and \xq_s\cdot\tau REAL(DP) :: xq_tau,sxq_tau ! INTEGER :: irr, imode0, ipert, is,k,n,nn,ri,rj,rk,isym_inv ! counter on the representations ! counter on the modes ! the change of Vscf due to perturbations COMPLEX(DP), ALLOCATABLE :: dfile_in(:,:,:), dfile_at(:,:,:) COMPLEX(DP), ALLOCATABLE :: dfile_rot(:,:,:), dfile_rot_scr(:,:,:) LOGICAL :: exst, opnd CHARACTER(LEN=256) :: dfile_rot_name COMPLEX(DP) :: phase_xq INTEGER :: ipol,iq,index0,nar INTEGER :: ichosen_sym(48) COMPLEX(DP), ALLOCATABLE :: phase_sxq(:) ! fake vars for cartesian "patterns" TYPE(rotated_pattern_repr) :: rpat ! functions: CHARACTER(len=256),EXTERNAL :: trimcheck ! IF ( .not. descr%open ) RETURN IF (descr%ext(1:5) /= 'auto:') descr%ext = 'auto:'//descr%ext ! IF(nsym==1) & CALL errore('write_dfile_star', 'this subroutine produces random garbage without symmetry!', 1) ! ! ! create a directory to store the files IF (TRIM(descr%dir) ==' ') CALL errore('dfile_star', 'directory not specified', 1) ! the next line is not needed in phonon, but may be needed if this code is reused descr%dir = trimcheck(descr%dir) ! IF (ionode) INQUIRE(file=trimcheck(descr%dir)//'.', exist = exst) CALL mp_bcast( exst, ionode_id, intra_image_comm ) !if(.not.exst) CALL create_directory(descr%dir) if(.not.exst) is = f_mkdir(descr%dir) ! ! ionode does all the work from here on, the other nodes are aly required for ! calling set_irr which includes a mp broadcast !print*, "dfile", 10 ONLY_IONODE_1 : IF (ionode) THEN ! ! Between all the possible symmetries I chose the first one ! (all of them lead to the same rotated dwhatever) ! DO iq=1,nq nsymrot=0 DO isym=1,nsym IF (isq(isym) == iq) THEN nsymrot=nsymrot+1 IF (nsymrot == 1) ichosen_sym(iq)=isym ENDIF ENDDO if(nsymrot == 0) THEN call errore('dfile_star','no symmetry relates q at star(q)',iq) ENDIF ! ENDDO ! ALLOCATE( dfile_at(dfftp%nr1x*dfftp%nr2x*dfftp%nr3x, nspin, 3*nat)) ALLOCATE( dfile_rot(dfftp%nr1x*dfftp%nr2x*dfftp%nr3x, nspin, 3*nat)) ALLOCATE(dfile_rot_scr(dfftp%nr1x*dfftp%nr2x*dfftp%nr3x, nspin, 3*nat)) !print*, "dfile", 20 ! dfile_at = (0._dp,0._dp) ! ! Open the drho file for reading iudfile = 90334 !find_free_unit() CALL diropn(iudfile, source, lrdrho, exst) ! imode0 = 0 DO irr = 1, nirr ! read in drho for all the irreps DO is = 1, nspin DO ipert = 1, npert(irr) CALL davcio( dfile_at(:,:,imode0+ipert), lrdrho, iudfile, imode0 + ipert, -1 ) END DO ENDDO ! imode0 = imode0 + npert(irr) ! ENDDO CLOSE(iudfile) !print*, "dfile", 30 ! ! Transform from the basis of the patterns to cartesian basis dfile_rot = (0._dp,0._dp) DO i=1,3*nat DO j=1,3*nat dfile_rot(:,:,i) = dfile_rot(:,:,i) + CONJG(u(i,j))*dfile_at(:,:,j) ENDDO ENDDO ! ! Transform to crystalline coordinates (necessary in order to apply s) dfile_at =(0._dp,0._dp) DO i = 1,nat na=(i-1)*3 DO j=1,3 dfile_at(:,:,na+j)=dfile_rot(:,:,na+1)*at(1,j) + & dfile_rot(:,:,na+2)*at(2,j) + & dfile_rot(:,:,na+3)*at(3,j) ENDDO ENDDO !print*, "dfile", 40 ! ! take away the phase due to the q-point dfile_rot = (0._dp,0._dp) DO i = 1,nat ! xq_tau=tpi*SUM(xq*tau(:,i)) phase_xq= CMPLX (cos(xq_tau),sin(xq_tau)) ! DO ipol=1,3 imode0 = (i-1)*3 + ipol dfile_rot(:,:,imode0) = phase_xq*dfile_at(:,:,imode0) ENDDO ENDDO ! dfile_at=dfile_rot ! ! Now I rotate the dvscf ! ALLOCATE(phase_sxq(nat)) !print*, "dfile",50 ! ENDIF ONLY_IONODE_1 CALL allocate_rotated_pattern_repr(rpat, nat, npertx) !print*, "dfile",110 ! Q_IN_THE_STAR : & DO iq=1,nq !print*, "dfile",120 ONLY_IONODE_2 : IF (ionode) THEN dfile_rot = (0._dp,0._dp) ! ! note that below isym is S and isym_inv refers to S^-1 isym=ichosen_sym(iq) isym_inv=invs(ichosen_sym(iq)) ! DO k=1,nat sxq_tau=(sxq(1,iq)*tau(1,k)+ & sxq(2,iq)*tau(2,k)+ & sxq(3,iq)*tau(3,k))*tpi phase_sxq(k)=1._dp/CMPLX(cos(sxq_tau),sin(sxq_tau)) ENDDO ! DO is=1,nspin KLOOP : DO k = 1, dfftp%nr3 JLOOP : DO j = 1, dfftp%nr2 ILOOP : DO i = 1, dfftp%nr1 ! ! Here I rotate r ! ri = s(1, 1, isym_inv) * (i - 1) + s(2, 1, isym_inv) * (j - 1) & + s(3, 1, isym_inv) * (k - 1) - ftau (1, isym_inv) ! rj = s(1, 2, isym_inv) * (i - 1) + s(2, 2, isym_inv) * (j - 1) & + s(3, 2, isym_inv) * (k - 1) - ftau (2, isym_inv) ! rk = s(1, 3, isym_inv) * (i - 1) + s(2,3, isym_inv) * (j - 1) & + s(3, 3, isym_inv) * (k - 1) - ftau (3, isym_inv) ! ri = MOD(ri, dfftp%nr1) + 1 rj = MOD(rj, dfftp%nr2) + 1 rk = MOD(rk, dfftp%nr3) + 1 ! IF (ri < 1) ri = ri + dfftp%nr1 IF (rj < 1) rj = rj + dfftp%nr2 IF (rk < 1) rk = rk + dfftp%nr3 ! n = (i-1) + (j-1)*dfftp%nr1 + (k-1)*dfftp%nr2*dfftp%nr1 + 1 nn = (ri-1) + (rj-1)*dfftp%nr1 + (rk-1)*dfftp%nr2*dfftp%nr1 + 1 ! DO na=1,nat nar=irt(isym_inv,na) index0=(nar-1)*3 ! DO ipol=1,3 imode0=(na-1)*3+ipol ! dfile_rot(n,is,imode0) = dfile_rot(n,is,imode0) + & ( s(ipol, 1, isym_inv) * dfile_at(nn,is,index0+1) + & s(ipol, 2, isym_inv) * dfile_at(nn,is,index0+2) + & s(ipol, 3, isym_inv) * dfile_at(nn,is,index0+3) ) ! ENDDO ENDDO ! ENDDO ILOOP ENDDO JLOOP ENDDO KLOOP ! ENDDO !print*, "dfile",130 ! ! Add back the phase factor for the new q-point ! DO na=1,nat DO ipol=1,3 imode0=(na-1)*3+ipol dfile_rot_scr(:,:,imode0 )=dfile_rot(:,:,imode0)*phase_sxq(na) ENDDO ENDDO ! ! Back to cartesian coordinates ! dfile_rot=CMPLX(0._dp,0._dp) DO i=1,nat imode0=(i-1)*3 DO j=1,3 dfile_rot(:,:,imode0+j)=dfile_rot_scr(:,:,imode0+1)*bg(j,1) +& dfile_rot_scr(:,:,imode0+2)*bg(j,2) + dfile_rot_scr(:,:,imode0+3)*bg(j,3) ENDDO ENDDO ! ! ENDIF ONLY_IONODE_2 !print*, "dfile",210 ! IF (descr%basis=='modes') THEN !print*, "dfile",220 ! ! Transform to the basis of the patterns at the new q... ! CALL set_irr (nat, at, bg, xq, s, sr, tau, ntyp, ityp, ftau, invs, nsym, & rtau, irt, rpat%irgq, rpat%nsymq, rpat%minus_q, rpat%irotmq, rpat%u, rpat%npert, & rpat%nirr, rpat%gi, rpat%gimq, 0, .false., rpat%eigen, search_sym,& nspin_mag, t_rev, amass, rpat%num_rap_mode, rpat%name_rap_mode) ! ONLY_IONODE_2b : IF (ionode) THEN dfile_rot_scr = (0._dp, 0._dp) DO i=1,3*nat DO j=1,3*nat dfile_rot_scr(:,:,i) = dfile_rot_scr(:,:,i) + rpat%u(j,i)*dfile_rot(:,:,j) ENDDO ENDDO dfile_rot = dfile_rot_scr ENDIF ONLY_IONODE_2b ! ELSE IF (descr%basis=='cartesian') THEN !print*, "dfile",230 ! ! ...or leave in the basis of cartesian displacements ! rpat%nirr = 3*nat rpat%u = (0._dp,0._dp) DO i = 1,3*nat rpat%u(i,i) = (1._dp, 0._dp) ENDDO rpat%npert = 0 rpat%npert(1:nirr) = 1 ELSE CALL errore('dfile_star', 'basis can only be "modes" or "cartesian"', 3) ENDIF ! ! ! Opening files and writing ! !print*, "dfile",240 ONLY_IONODE_3 : IF (ionode) THEN ! dfile_rot_name = dfile_name(sxq(:,iq), at, TRIM(descr%ext), & TRIM(descr%dir)//prefix, generate=.true., index_q=iq_ ) iudfile_rot = find_free_unit() CALL diropn (iudfile_rot, TRIM(dfile_rot_name), lrdrho, exst, descr%dir) WRITE(stdout, '(7x,a,3f10.6,3a)') "Writing drho for q = (",sxq(:,iq),') on file "',& TRIM(dfile_rot_name),'"' ! DO na=1,nat DO ipol=1,3 imode0=(na-1)*3+ipol CALL davcio( dfile_rot(:,:,imode0), lrdrho, iudfile_rot, imode0, + 1 ) ENDDO ENDDO ! IF(descr%pat) CALL io_pattern(nat, dfile_rot_name, rpat%nirr, rpat%npert, rpat%u, sxq(:,iq), descr%dir, +1) ! CLOSE(iudfile_rot) ! ! Also store drho(-q) if necessary MINUS_Q : & IF (dfile_minus_q .and. xq(1)**2+xq(2)**2+xq(3)**2 > 1.d-5 ) THEN dfile_rot_name = dfile_name(-sxq(:,iq), at, TRIM(descr%ext), & TRIM(descr%dir)//prefix, generate=.true., index_q=iq_) iudfile_rot = find_free_unit() CALL diropn (iudfile_rot, TRIM(dfile_rot_name), lrdrho, exst, descr%dir) WRITE(stdout, '(7x,a,3f10.6,3a)') "Writing drho for q = (",-sxq(:,iq),') on file "',& TRIM(dfile_rot_name),'"' ! DO na=1,nat DO ipol=1,3 imode0=(na-1)*3+ipol CALL davcio( CONJG(dfile_rot(:,:,imode0)), lrdrho, iudfile_rot, imode0, + 1 ) ENDDO ENDDO ! IF(descr%pat) CALL io_pattern(nat, dfile_rot_name, rpat%nirr, rpat%npert, CONJG(rpat%u), -sxq(:,iq), descr%dir, +1) ! CLOSE(iudfile_rot) ENDIF & MINUS_Q ! ENDIF ONLY_IONODE_3 !print*, "dfile",310 ! ! ENDDO & Q_IN_THE_STAR ! IF (ionode) THEN DEALLOCATE(dfile_rot, dfile_rot_scr, dfile_at) DEALLOCATE(phase_sxq) ENDIF CALL deallocate_rotated_pattern_repr(rpat) ! RETURN !---------------------------------------------------------------------------- END SUBROUTINE write_dfile_star !---------------------------------------------------------------------------- ! !---------------------------------------------------------------------------- END MODULE dfile_star !---------------------------------------------------------------------------- PHonon/PH/acfdtest.f900000644000700200004540000000163012053145632013703 0ustar marsamoscm! ! Copyright (C) 2001-2004 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !---------------------------------------------------------------------------- ! ! ... Common variables for the acfdt program ! ! MODULE acfdtest USE kinds SAVE LOGICAL :: acfdt_is_active=.FALSE. LOGICAL :: acfdt_num_der=.FALSE. LOGICAL :: acfdt_term1 = .FALSE. LOGICAL :: acfdt_term2 = .FALSE. LOGICAL :: acfdt_term3 = .FALSE. LOGICAL :: test_oep=.FALSE. LOGICAL :: do_numer_eig=.FALSE. LOGICAL :: int_numer_eig=.FALSE. INTEGER :: ir_point=0 REAL(DP):: delta_vrs=0.0_DP REAL(DP):: f1=1.0_DP REAL(DP):: f2=1.0_DP REAL(DP):: f3=1.0_DP REAL(DP):: sum_der_etot=1.0_DP REAL(DP), ALLOCATABLE :: vrs_save(:) REAL(DP), ALLOCATABLE :: den_xc(:) END MODULE acfdtest PHonon/PH/dielec_test.f900000644000700200004540000000563112053145632014377 0ustar marsamoscm! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine dielec_test !----------------------------------------------------------------------- ! ! Calculates the dielectric tensor using the finite-differences-derivative ! of the wavefunctions. This should be used only for testing purposes ! while doing a raman calculation ! USE kinds, ONLY : DP USE constants,ONLY : fpi USE cell_base,ONLY : omega, at, bg USE klist, ONLY : wk USE wvfct, ONLY : npw, igk USE symme, ONLY : symmatrix, crys_to_cart USE io_files, ONLY : iunigk USE wavefunctions_module, ONLY: evc USE efield_mod, ONLY : epsilon USE qpoint, ONLY : nksq USE eqv, ONLY : dpsi USE control_ph, ONLY : nbnd_occ USE units_ph, ONLY : lrwfc, iuwfc USE ramanm, ONLY : a1j, a2j, lrd2w, iud2w USE mp_global,ONLY : inter_pool_comm, intra_pool_comm USE mp, ONLY : mp_sum implicit none integer :: ibnd, ipol, jpol, nrec, ik, i1, i2 real(DP) :: w_, weight, tmp complex(DP), external :: zdotc epsilon (:,:) = 0.d0 if (nksq > 1) rewind (unit=iunigk) do ik = 1, nksq if (nksq > 1) read (iunigk) npw, igk weight = wk (ik) w_ = - fpi * weight / omega call davcio (evc, lrwfc, iuwfc, ik, -1) do ipol = 1, 6 nrec = (ipol - 1) * nksq + ik call davcio (dpsi, lrd2w, iud2w, nrec, -1) tmp = 0.d0 do ibnd = 1, nbnd_occ (ik) tmp = tmp + 2.0d0 * w_ * & real (zdotc (npw, evc (1, ibnd), 1, dpsi (1, ibnd), 1)) enddo i1 = a1j (ipol) i2 = a2j (ipol) epsilon (i1, i2) = epsilon (i1, i2) + tmp if (i1.ne.i2 ) epsilon (i2, i1) = epsilon (i2, i1) + tmp enddo enddo #ifdef __MPI call mp_sum ( epsilon, intra_pool_comm ) call mp_sum ( epsilon, inter_pool_comm ) #endif ! ! symmetrize (pass to cartesian axis first) ! ! write(6,'(/,10x,''Unsymmetrized in crystal axis '',/)') ! write(6,'(10x,''('',3f15.5,'' )'')') ((epsilon(ipol,jpol), & ! ipol=1,3),jpol=1,3) call crys_to_cart (epsilon) call symmatrix(epsilon) ! ! write(6,'(/,10x,''Symmetrized in cartesian axis '',/)') ! write(6,'(10x,''('',3f15.5,'' )'')') ((epsilon(ipol,jpol), & ! ipol=1,3),jpol=1,3) ! ! add the diagonal part ! do ipol = 1, 3 epsilon (ipol, ipol) = epsilon (ipol, ipol) + 1.d0 end do ! ! and print the result ! write(6,'(/,10x,''Dielectric constant from finite-differences'',/)') write(6,'(10x,''('',3f18.9,'' )'')') ((epsilon(ipol,jpol), & ipol=1,3),jpol=1,3) return end subroutine dielec_test PHonon/PH/compute_becalp.f900000644000700200004540000000537612053145632015103 0ustar marsamoscm! ! Copyright (C) 2001-2007 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !--------------------------------------------------------------------- subroutine compute_becalp (becq, alpq) !--------------------------------------------------------------------- ! ! This routine is used only at finite q and in this case ! computes the scalar product of vkb and psi_{k+q}, and of ! the derivative of vkb and psi_{k+q}. Eq. B8 and B10 (at k+q) ! of PRB 64 235118 (2001). ! USE kinds, only : DP USE cell_base, ONLY : tpiba USE klist, ONLY : xk USE gvect, ONLY : g USE becmod, ONLY: calbec, bec_type, becscal USE uspp, ONLY: nkb, vkb USE noncollin_module, ONLY : noncolin, npol USE io_files, ONLY: iunigk USE wvfct, ONLY : nbnd, npw, npwx, igk USE paw_variables, ONLY : okpaw USE control_ph, ONLY : lgamma, rec_code_read USE eqv, ONLY : evq USE units_ph, ONLY : lrwfc, iuwfc USE qpoint, ONLY : nksq, npwq, igkq, ikqs implicit none type (bec_type) :: becq(nksq), alpq(3,nksq) ! the becp with psi_{k+q} ! the alphap with psi_{k+q} integer :: ik, ikq, ipol, ibnd, ig, ios ! counter on k points ! counter on polarizations, bands and ! used for i/o control complex(DP) :: fact complex(DP), allocatable :: aux (:,:) ! if (lgamma) return IF (rec_code_read >= -20.AND..NOT.okpaw) RETURN allocate (aux ( npwx*npol , nbnd)) if (nksq.gt.1) rewind (iunigk) do ik = 1, nksq ikq = ikqs(ik) if (nksq.gt.1) then read (iunigk, err = 100, iostat = ios) npw, igk 100 call errore ('compute_becalp', 'reading igk', abs (ios) ) read (iunigk, err = 200, iostat = ios) npwq, igkq 200 call errore ('compute_becalp', 'reading igkq', abs (ios) ) endif call init_us_2 (npwq, igkq, xk (1, ikq), vkb) call davcio (evq, lrwfc, iuwfc, ikq, - 1) call calbec ( npwq, vkb, evq, becq(ik) ) do ipol = 1, 3 aux=(0.d0,0.d0) do ibnd = 1, nbnd do ig = 1, npwq aux (ig, ibnd) = evq (ig, ibnd) * & (xk (ipol, ikq) + g (ipol, igkq(ig) ) ) enddo IF (noncolin) THEN do ig = 1, npwq aux (ig+npwx, ibnd) = evq (ig+npwx, ibnd) * & (xk (ipol, ikq) + g (ipol, igkq(ig) ) ) enddo ENDIF enddo call calbec ( npwq, vkb, aux, alpq(ipol,ik) ) enddo enddo fact = CMPLX(0.d0, tpiba,kind=DP) DO ik=1,nksq DO ipol=1,3 CALL becscal(fact,alpq(ipol,ik),nkb,nbnd) ENDDO ENDDO deallocate (aux) return end subroutine compute_becalp PHonon/PH/psym_dmage.f900000644000700200004540000000300612053145632014232 0ustar marsamoscm! ! Copyright (C) 2009 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- SUBROUTINE psym_dmage (dvtosym) !----------------------------------------------------------------------- ! ! ... p-symmetrize the magnetization change due to an electric field. ! USE kinds, ONLY : DP USE lsda_mod, ONLY : nspin USE mp_global, ONLY : me_pool USE fft_base, ONLY : dfftp, cgather_sym ! IMPLICIT NONE ! COMPLEX(DP) :: dvtosym (dfftp%nnr, nspin, 3) ! the potential to symmetrize !-local variable ! #if defined (__MPI) ! INTEGER :: i, is, iper, npp0 COMPLEX(DP), ALLOCATABLE :: ddvtosym (:,:,:) ! the potential to symm CALL start_clock ('psym_dmage') ALLOCATE (ddvtosym ( dfftp%nr1x * dfftp%nr2x * dfftp%nr3x, nspin, 3)) npp0 = 1 DO i = 1, me_pool npp0 = npp0 + dfftp%npp (i) * dfftp%nnp ENDDO DO iper = 1, 3 DO is = 1, nspin CALL cgather_sym (dvtosym (:, is, iper), ddvtosym (:, is, iper) ) ENDDO ENDDO CALL sym_dmage (ddvtosym) DO iper = 1, 3 DO is = 1, nspin CALL zcopy (dfftp%npp (me_pool+1) * dfftp%nnp, ddvtosym (npp0, is, iper), & 1, dvtosym (1, is, iper), 1) ENDDO ENDDO DEALLOCATE (ddvtosym) CALL stop_clock ('psym_dmage') #endif RETURN END SUBROUTINE psym_dmage PHonon/PH/dielec.f900000644000700200004540000000533312053145632013337 0ustar marsamoscm! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine dielec() !----------------------------------------------------------------------- ! ! calculates the dielectric tensor ! USE kinds, only : DP USE io_global, ONLY : stdout USE constants, ONLY: fpi USE cell_base, ONLY: at, bg, omega USE klist, ONLY: wk USE symme, ONLY: symmatrix, crys_to_cart USE wvfct, ONLY: npwx USE noncollin_module, ONLY : npol USE efield_mod, ONLY : epsilon USE units_ph, ONLY : lrdwf, iudwf, lrebar, iuebar USE eqv, ONLY : dpsi, dvpsi USE qpoint, ONLY : nksq USE control_ph, ONLY : nbnd_occ, done_epsil USE mp_global, ONLY : inter_pool_comm, intra_pool_comm USE mp, ONLY : mp_sum implicit none integer :: ibnd, ipol, jpol, nrec, ik ! counter on polarizations ! counter on records ! counter on k points real(DP) :: w, weight complex(DP), external :: zdotc call start_clock ('dielec') epsilon(:,:) = 0.d0 do ik = 1, nksq weight = wk (ik) w = fpi * weight / omega do ipol = 1, 3 nrec = (ipol - 1) * nksq + ik call davcio (dvpsi, lrebar, iuebar, nrec, - 1) do jpol = 1, 3 nrec = (jpol - 1) * nksq + ik call davcio (dpsi, lrdwf, iudwf, nrec, - 1) do ibnd = 1, nbnd_occ (ik) ! ! this is the real part of ! epsilon(ipol,jpol)=epsilon(ipol,jpol)-4.d0*w* DBLE( & zdotc(npwx*npol, dvpsi (1, ibnd), 1, dpsi (1, ibnd), 1)) enddo enddo enddo enddo #ifdef __MPI call mp_sum ( epsilon, intra_pool_comm ) call mp_sum ( epsilon, inter_pool_comm ) #endif ! ! symmetrize ! ! WRITE( stdout,'(/,10x,"Unsymmetrized in crystal axis ",/)') ! WRITE( stdout,'(10x,"(",3f15.5," )")') ((epsilon(ipol,jpol), ! + ipol=1,3),jpol=1,3) call crys_to_cart (epsilon) call symmatrix ( epsilon ) ! ! pass to cartesian axis ! ! WRITE( stdout,'(/,10x,"Symmetrized in cartesian axis ",/)') ! WRITE( stdout,'(10x,"(",3f15.5," )")') ((epsilon(ipol,jpol), ! + ipol=1,3),jpol=1,3) ! ! add the diagonal part ! do ipol = 1, 3 epsilon (ipol, ipol) = epsilon (ipol, ipol) + 1.d0 enddo ! ! and print the result ! done_epsil=.TRUE. CALL summarize_epsilon() call stop_clock ('dielec') return end subroutine dielec PHonon/PH/Makefile0000644000700200004540000001243312053145632013231 0ustar marsamoscm# Makefile for phonon (PH) include ../../make.sys # location of needed modules MODFLAGS= $(MOD_FLAG)../../iotk/src $(MOD_FLAG)../../Modules \ $(MOD_FLAG)../../PW/src $(MOD_FLAG). PHOBJS = \ acfdtest.o \ add_dkmds.o \ add_for_charges.o \ add_zstar_ue.o \ add_zstar_ue_us.o \ addcore.o \ adddvepsi_us.o \ adddvscf.o \ addnlcc.o \ addnlcc_zstar_eu_us.o \ addusdbec.o \ addusdbec_nc.o \ addusddens.o \ addusddense.o \ addusdynmat.o \ addusldos.o \ allocate_part.o \ allocate_pert.o \ allocate_phq.o \ apply_dpot.o \ bcast_ph_input.o \ cch_psi_all.o \ cg_psi.o \ ccg_psi.o \ cgsolve_all.o \ cgsolve_all_imfreq.o \ ch_psi_all.o \ check_initial_status.o \ check_q_points_sym.o \ check_restart_recover.o \ clean_pw_ph.o \ clinear.o \ close_phq.o \ commutator_Hx_psi.o \ compute_alphasum.o \ compute_becalp.o \ compute_becsum_ph.o \ compute_drhous.o \ compute_drhous_nc.o \ compute_dvloc.o \ compute_nldyn.o \ compute_vsgga.o \ compute_weight.o \ deallocate_part.o \ deallocate_phq.o \ d2ionq.o \ davcio_drho.o \ dfile_autoname.o \ dfile_star.o \ dgradcorr.o \ dielec.o \ drho.o \ drhodv.o \ drhodvloc.o \ drhodvnl.o \ drhodvus.o \ dv_of_drho.o \ dvanqq.o \ dvkb3.o \ dvpsi_e.o \ dvqpsi_us.o \ dvqpsi_us_only.o \ dyndia.o \ dynmat0.o \ dynmat_us.o \ dynmatcc.o \ dynmatrix.o \ ef_shift.o \ ep_matrix_element_wannier.o \ elph.o \ el_ph_collect.o \ elphon.o \ find_equiv_sites.o \ find_mode_sym.o \ find_irrep.o \ generate_dynamical_matrix_c.o \ generate_effective_charges_c.o \ gmressolve_all.o \ h_psiq.o \ incdrhoscf.o \ incdrhoscf_nc.o \ incdrhous.o \ incdrhous_nc.o \ initialize_ph.o \ init_representations.o \ io_dyn_mat.o \ io_dyn_mat_old.o \ io_pattern.o \ localdos.o \ mix_pot.o \ mode_group.o \ newdq.o \ obsolete.o \ openfilq.o \ orthogonalize.o \ phcom.o \ ph_restart.o \ phescf.o \ phq_init.o \ phq_readin.o \ phq_recover.o \ phq_setup.o \ phq_summary.o \ phqscf.o \ polariz.o \ print_clock_ph.o \ prepare_q.o \ prepare_sym_analysis.o \ psidspsi.o \ psymdvscf.o \ psyme.o \ psym_dmag.o \ psym_dmage.o \ punch_plot_e.o \ q_points.o \ q_points_wannier.o \ q2qstar_ph.o \ qdipol_cryst.o \ random_matrix.o \ read_wfc_rspace_and_fwfft.o \ rotate_dvscf_star.o \ rotate_and_add_dyn.o \ run_pwscf.o \ save_ph_input.o \ set_asr_c.o \ set_defaults_pw.o \ set_drhoc.o \ set_int12_nc.o \ set_irr.o \ set_irr_nosym.o \ set_irr_sym.o \ set_small_group_of_q.o \ setlocq.o \ setqmod.o \ setup_dgc.o \ sgam_ph.o \ smallgq.o \ solve_e.o \ solve_e_fpol.o \ solve_linter.o \ star_q.o \ stop_ph.o \ summarize.o \ sym_and_write_zue.o \ sym_def.o \ sym_dmag.o \ sym_dmage.o \ symdvscf.o \ symdyn_munu.o \ symdynph_gq.o \ syme.o \ symm.o \ transform_int_so.o \ transform_int_nc.o \ transform_alphasum_nc.o \ transform_alphasum_so.o \ transform_dbecsum_so.o \ transform_dbecsum_nc.o \ tra_write_matrix.o \ trntnsc.o \ write_epsilon_and_zeu.o \ write_matrix.o \ write_modes.o \ write_rec.o \ zstar_eu.o \ zstar_eu_us.o RAMANOBJS = \ cft_wave.o \ psyme2.o \ chi_test.o \ dielec_test.o \ dvpsi_e2.o \ el_opt.o \ hdiag.o \ pcgreen.o \ ramanm.o \ syme2.o \ solve_e2.o \ solve_e_nscf.o \ write_ramtns.o \ d2mxc.o \ raman_mat.o\ raman.o \ dhdrhopsi.o\ set_dvscf.o PHAUXOBJS = \ rigid.o \ write_eigenvectors.o PWOBJS = ../../PW/src/libpw.a QEMODS = ../../Modules/libqemod.a LIBOBJS = ../../flib/ptools.a ../../flib/flib.a ../../clib/clib.a ../../iotk/src/libiotk.a TLDEPS= bindir mods libs pw all : tldeps libs-ph ph.x dynmat.x matdyn.x q2r.x lambda.x fqha.x q2qstar.x libs-ph : libph.a libphaux.a ph.x : phonon.o libph.a $(PWOBJS) $(LIBOBJS) $(LD) $(LDFLAGS) -o $@ phonon.o libph.a \ $(PWOBJS) $(QEMODS) $(LIBOBJS) $(LIBS) - ( cd ../../bin ; ln -fs ../PHonon/PH/ph.x . ) dynmat.x : dynmat.o libphaux.a libph.a $(PWOBJS) $(MODULES) $(LIBOBJS) $(LD) $(LDFLAGS) -o $@ dynmat.o libphaux.a libph.a \ $(PWOBJS) $(QEMODS) $(LIBOBJS) $(LIBS) - ( cd ../../bin ; ln -fs ../PHonon/PH/$@ . ) matdyn.x : matdyn.o libphaux.a libph.a $(PWOBJS) $(MODULES) $(LIBOBJS) $(LD) $(LDFLAGS) -o $@ matdyn.o libphaux.a libph.a \ $(PWOBJS) $(QEMODS) $(LIBOBJS) $(LIBS) - ( cd ../../bin ; ln -fs ../PHonon/PH/$@ . ) q2r.x : q2r.o libphaux.a libph.a $(PWOBJS) $(MODULES) $(LIBOBJS) $(LD) $(LDFLAGS) -o $@ q2r.o libphaux.a libph.a \ $(PWOBJS) $(QEMODS) $(LIBOBJS) $(LIBS) - ( cd ../../bin ; ln -fs ../PHonon/PH/$@ . ) q2qstar.x : q2qstar.o libph.a $(PWOBJS) $(MODULES) $(LIBOBJS) $(LD) $(LDFLAGS) -o $@ q2qstar.o libph.a \ $(PWOBJS) $(QEMODS) $(LIBOBJS) $(LIBS) - ( cd ../../bin ; ln -fs ../PHonon/PH/$@ . ) lambda.x : lambda.o $(PWOBJS) $(QEMODS) $(LIBOBJS) $(LD) $(LDFLAGS) -o $@ lambda.o \ $(PWOBJS) $(QEMODS) $(LIBOBJS) $(LIBS) - ( cd ../../bin ; ln -fs ../PHonon/PH/$@ . ) #fqha.o : # $(MPIF90) $(FFLAGS_NOOPT) -c fqha.f90 fqha.x : fqha.o $(PWOBJS) $(QEMODS) $(LIBOBJS) $(LD) $(LDFLAGS) -o $@ fqha.o \ $(PWOBJS) $(QEMODS) $(LIBOBJS) $(LIBS) - ( cd ../../bin ; ln -fs ../PHonon/PH/$@ . ) tldeps: test -n "$(TLDEPS)" && ( cd ../.. ; $(MAKE) $(MFLAGS) $(TLDEPS) || exit 1) || : libph.a : $(PHOBJS) $(RAMANOBJS) $(AR) $(ARFLAGS) $@ $? $(RANLIB) $@ libphaux.a : $(PHAUXOBJS) $(AR) $(ARFLAGS) $@ $? $(RANLIB) $@ clean : - /bin/rm -f *.x *.o *.a *~ *.F90 *.d *.mod *.i *.L - /bin/rm -rf ../../bin/ph.x ../../bin/dynmat.x ../../bin/matdyn.x \ ../../bin/q2r.x ../../bin/lambda.x ../../bin/fqha.x include make.depend # DO NOT DELETE PHonon/PH/dvpsi_e2.f900000644000700200004540000001621412053145632013625 0ustar marsamoscm! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !---------------------------------------------------------------------- subroutine dvpsi_e2 !----------------------------------------------------------------------- ! ! This routine shold be called before the self-consistent cycle used to ! compute the second derivative of the wavefunctions with respect to ! electric-fields. It computes that part of the potential that remains ! constant during the cycle. ! USE kinds, ONLY : DP USE cell_base, ONLY : omega USE klist, ONLY : wk USE gvecs, ONLY : doublegrid USE wvfct, ONLY : npw, npwx, nbnd, igk USE wavefunctions_module, ONLY: evc USE fft_base, ONLY : dfftp, dffts USE scf, ONLY : rho USE io_files, ONLY : iunigk USE qpoint, ONLY : npwq, nksq USE units_ph, ONLY : lrdrho, iudrho, lrdwf, iudwf, lrwfc, iuwfc USE control_ph, ONLY : nbnd_occ USE ramanm, ONLY : lrba2, iuba2, lrchf, iuchf, a1j, a2j #ifdef __MPI USE mp_global, ONLY: my_pool_id, inter_pool_comm, intra_pool_comm USE mp, ONLY: mp_sum #endif implicit none integer :: ik, ipa, ipb, ir, ibnd, jbnd, nrec ! counter on k-points ! counter on polarizations ! counter on points of the real-space mesh ! counter on bands ! the record number real(DP), allocatable :: raux6 (:,:), d2muxc (:) ! function on the real space smooth-mesh ! second derivative of the XC-potential real(DP) :: d2mxc, rhotot ! external function ! total charge on a point complex(DP), allocatable :: depsi (:,:,:), auxg (:,:), auxs1 (:), & auxs2 (:), aux3s (:,:), aux3 (:,:), ps (:,:,:,:) ! d |psi> / dE (E=electric field) ! chi-wavefunction ! function on the real space smooth-mesh ! function on the real space smooth-mesh ! function on the real space smooth-mesh ! function on the real space thick-mesh complex(DP), pointer :: aux6s (:,:), aux6 (:,:) ! function on the real space smooth-mesh ! function on the real space thick-mesh complex(DP) :: tmp, weight ! working space ! weight in k-point summation ! call start_clock('dvpsi_e2') ! ! First, calculates the second derivative of the charge-density ! -only the part that does not depend on the self-consistent cycle- ! allocate (raux6 (dffts%nnr,6)) allocate (depsi (npwx,nbnd,3)) allocate (aux3s (dffts%nnr,3)) allocate (ps (nbnd,nbnd,3,3)) raux6 (:,:) = 0.d0 if (nksq.gt.1) rewind (iunigk) do ik = 1, nksq if (nksq.gt.1) then read (iunigk) npw, igk npwq = npw call davcio (evc, lrwfc, iuwfc, ik, -1) endif weight = 2.d0 * wk(ik) / omega do ipa = 1, 3 nrec = (ipa - 1) * nksq + ik call davcio (depsi (1, 1, ipa), lrdwf, iudwf, nrec, -1) enddo do ibnd = 1, nbnd_occ (ik) do ipa = 1, 3 call cft_wave (depsi (1, ibnd, ipa), aux3s (1, ipa), +1) enddo do ipa = 1, 6 do ir = 1, dffts%nnr tmp = CONJG(aux3s (ir, a1j (ipa))) * & aux3s (ir, a2j (ipa)) raux6 (ir, ipa) = raux6 (ir, ipa) + weight * DBLE (tmp) enddo enddo enddo do ipa = 1, 3 do ipb = 1, 3 CALL zgemm( 'C', 'N', nbnd_occ (ik), nbnd_occ (ik), npwq, & (1.d0,0.d0), depsi(1,1, ipa), npwx, depsi(1,1,ipb), npwx, & (0.d0,0.d0), ps(1,1,ipa,ipb), nbnd ) enddo enddo #ifdef __MPI call mp_sum ( ps, intra_pool_comm ) #endif do ibnd = 1, nbnd_occ (ik) call cft_wave (evc (1, ibnd), aux3s (1,1), +1) do jbnd = 1, nbnd_occ (ik) call cft_wave (evc (1, jbnd), aux3s (1,2), +1) do ipa = 1, 6 do ir = 1, dffts%nnr tmp = aux3s (ir,1) * & ps(ibnd, jbnd, a1j (ipa), a2j (ipa)) * & CONJG(aux3s (ir,2)) raux6 (ir, ipa) = raux6 (ir, ipa) - weight * DBLE (tmp) enddo enddo enddo enddo enddo deallocate (depsi) deallocate (aux3s) deallocate (ps) ! ! Multiplies the charge with the potential ! if (doublegrid) then allocate (auxs1 (dffts%nnr)) allocate (aux6 (dfftp%nnr,6)) else allocate (aux6s (dffts%nnr,6)) aux6 => aux6s endif do ipa = 1, 6 if (doublegrid) then do ir = 1, dffts%nnr auxs1 (ir) = CMPLX(raux6 (ir, ipa), 0.d0,kind=DP) enddo call cinterpolate (aux6 (1, ipa), auxs1, +1) else do ir = 1, dffts%nnr aux6 (ir, ipa) = CMPLX(raux6 (ir, ipa), 0.d0,kind=DP) enddo endif call dv_of_drho (0, aux6(1, ipa), .false.) enddo if (doublegrid) deallocate (auxs1) deallocate (raux6) ! ! Calculates the term depending on the third derivative of the ! Exchange-correlation energy ! allocate (d2muxc (dfftp%nnr)) allocate (aux3 (dfftp%nnr,3)) do ipa = 1, 3 call davcio_drho (aux3 (1, ipa), lrdrho, iudrho, ipa, -1) enddo #ifdef __MPI if (my_pool_id .ne. 0) goto 100 #endif d2muxc (:) = 0.d0 do ir = 1, dfftp%nnr ! rhotot = rho%of_r(ir,1) + rho_core(ir) rhotot = rho%of_r(ir,1) if ( rhotot.gt. 1.d-30 ) d2muxc(ir)= d2mxc( rhotot) if ( rhotot.lt.-1.d-30 ) d2muxc(ir)=-d2mxc(-rhotot) enddo do ipa = 1, 6 do ir = 1, dfftp%nnr aux6 (ir, ipa) = aux6 (ir, ipa) + d2muxc (ir) * & aux3 (ir, a1j (ipa)) * aux3 (ir, a2j (ipa)) enddo enddo #ifdef __MPI 100 continue call mp_sum ( aux6, inter_pool_comm ) call psyme2 (aux6) #else call syme2 (aux6) #endif deallocate (d2muxc) deallocate (aux3) if (doublegrid) then allocate (aux6s (dffts%nnr,6)) do ipa = 1, 6 call cinterpolate (aux6 (1, ipa), aux6s (1, ipa), -1) enddo deallocate (aux6) endif ! ! Multiplies the obtained potential with the wavefunctions and ! writes the results on iuba2; a faster way of proceeding would ! be that of keeping the potential in memory and use it directly in ! solve_e2 ! allocate (auxg (npwx,nbnd)) allocate (auxs1 (dffts%nnr)) allocate (auxs2 (dffts%nnr)) if (nksq.gt.1) rewind (iunigk) do ik = 1, nksq if (nksq.gt.1) then read (iunigk) npw, igk npwq = npw call davcio (evc, lrwfc, iuwfc, ik, -1) endif do ipa = 1, 6 nrec = (ipa - 1) * nksq + ik call davcio (auxg, lrchf, iuchf, nrec, -1) do ibnd = 1, nbnd_occ (ik) call cft_wave (evc (1, ibnd), auxs1, +1) do ir = 1, dffts%nnr auxs2 (ir) = auxs1 (ir) * aux6s (ir, ipa) enddo call cft_wave (auxg (1, ibnd), auxs2, -1) enddo nrec = (ipa - 1) * nksq + ik call davcio (auxg, lrba2, iuba2, nrec, +1) enddo enddo deallocate (auxg) deallocate (auxs1) deallocate (auxs2) deallocate (aux6s) call stop_clock('dvpsi_e2') return end subroutine dvpsi_e2 PHonon/PH/fqha.f900000644000700200004540000000473712053145632013040 0ustar marsamoscm! ! Copyright (C) 2001-2010 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! Calculate Free Energy F ! Given phonon DOS, calculate F at various temperatures ! program fqha ! implicit none integer, parameter:: ndivx=10000 real(8) :: dos(ndivx),nu(ndivx), T, a2,a3,Ftot,norm,F0 real(8) :: de, de_, nu_,dos_ integer :: i,ndiv character(len=256) :: filename ! ! write (*,"('File containing the dos >>> ',$)") read(*,'(a)') filename open(unit=1,file=filename,status='old') ! de = 0d0 do i=1,ndivx ! nu(i) = frequencies (cm^{-1}), dos(i) in states/cm^{-1} read(1,*,end=10,err=20) nu(i),dos(i) if ( nu(i) < -1.d0 ) then stop ' wrong grid: omega < 0' else if ( nu(i) < 0.d0 ) then nu(i) = 0.d0 end if if ( i > 1 ) then de = nu(i) - nu(i-1) if ( i > 2 ) then de_ = nu(i) - nu(i-1) if ( abs(de - de_) > 1.0d-4 ) stop ' wrong grid: not uniform' end if end if ndiv=i enddo read(1,*,end=10,err=20) nu_,dos_ write(*,"('File read only up to line # ',i5)") ndivx 10 close(1) write(*,"('Read ',i5,' lines; Delta e (cm^-1) =',f10.6)") ndiv,de ! zero point energy : \sum (\hbar\omega/2) g(omega) d\omega F0 = 0.5 * de * dot_product ( dos(1:ndiv), nu(1:ndiv) ) ! result is in cm^{-1}, bring it to Ry F0 = F0 / 8065.5d0 / 13.6058d0 ! normalization check: \sum g(omega) d\omega = 3*Nat norm = sum (dos(1:ndiv)) * de write(*,"('Check: 3*Nat = ',f8.4,5x'zero-point energy (Ry)=',f15.8)") norm,F0 write (*,"('Output file for the Free energy >>> ',$)") read(*,'(a)') filename if ( filename == ' ') then filename = 'fqha.out' write(*,"(' output to file ',a)") trim(filename) end if open(unit=1,file=filename,status='unknown') ! 1 continue write (*,"('Temperature (K) >>> ',$)") read (*,*,end=20,err=20) T if ( T < 0d0 ) then write(*,"('Incorrect T < 0, stopping')") go to 20 end if ! this is Kb in Ry/K a2=8.617d-5/13.6058d0 ! this is 1/Kb in cm^{-1}/K a3=1.0d0/8065.5d0/8.617d-5 Ftot=0.0d0 do i=1,ndiv if (T > 0.d0 .and. nu(i) > 0.d0) Ftot=Ftot+dos(i)*a2*T*log(1.0d0-exp(-a3*nu(i)/T)) enddo Ftot=F0+Ftot*de write(*,"('T=',f8.2,'K, F(T)= ',f15.8,' Ry')") T,Ftot write(1,*) T,Ftot ! go to 1 20 close(1) ! stop end program fqha ! PHonon/PH/sgam_ph.f900000644000700200004540000001264512053145632013534 0ustar marsamoscm! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine sgam_ph_new (at, bg, nsym, s, irt, tau, rtau, nat) !----------------------------------------------------------------------- ! ! This routine computes the vector rtau which contains for each ! atom and each rotation the vector S\tau_a - \tau_b, where ! b is the rotated a atom, given by the array irt. These rtau are ! non zero only if fractional translations are present. ! USE kinds, ONLY : DP implicit none ! ! first the dummy variables ! integer, intent(in) :: nsym, s (3, 3, 48), nat, irt (48, nat) ! nsym: number of symmetries of the point group ! s: matrices of symmetry operations ! nat : number of atoms in the unit cell ! irt(n,m) = transformed of atom m for symmetry n real(DP), intent(in) :: at (3, 3), bg (3, 3), tau (3, nat) ! at: direct lattice vectors ! bg: reciprocal lattice vectors ! tau: coordinates of the atoms real(DP), intent(out):: rtau (3, 48, nat) ! rtau: the direct translations ! ! here the local variables ! integer :: na, nb, isym, ipol ! counters on: atoms, symmetry operations, polarization real(DP) , allocatable :: xau (:,:) real(DP) :: ft (3) ! allocate (xau(3,nat)) ! ! compute the atomic coordinates in crystal axis, xau ! do na = 1, nat do ipol = 1, 3 xau (ipol, na) = bg (1, ipol) * tau (1, na) + & bg (2, ipol) * tau (2, na) + & bg (3, ipol) * tau (3, na) enddo enddo ! ! for each symmetry operation, compute the atomic coordinates ! of the rotated atom, ft, and calculate rtau = Stau'-tau ! rtau(:,:,:) = 0.0_dp do isym = 1, nsym do na = 1, nat nb = irt (isym, na) do ipol = 1, 3 ft (ipol) = s (1, ipol, isym) * xau (1, na) + & s (2, ipol, isym) * xau (2, na) + & s (3, ipol, isym) * xau (3, na) - xau (ipol, nb) enddo do ipol = 1, 3 rtau (ipol, isym, na) = at (ipol, 1) * ft (1) + & at (ipol, 2) * ft (2) + & at (ipol, 3) * ft (3) enddo enddo enddo ! ! deallocate workspace ! deallocate(xau) return end subroutine sgam_ph_new ! !----------------------------------------------------------------------- subroutine smallg_q (xq, modenum, at, bg, nrot, s, ftau, sym, minus_q) !----------------------------------------------------------------------- ! ! This routine selects, among the symmetry matrices of the point group ! of a crystal, the symmetry operations which leave q unchanged. ! Furthermore it checks if one of the above matrices send q --> -q+G. ! In this case minus_q is set true. ! ! input-output variables ! USE kinds, ONLY : DP implicit none real(DP), parameter :: accep = 1.e-5_dp real(DP), intent(in) :: bg (3, 3), at (3, 3), xq (3) ! input: the reciprocal lattice vectors ! input: the direct lattice vectors ! input: the q point of the crystal integer, intent(in) :: s (3, 3, 48), nrot, ftau (3, 48), modenum ! input: the symmetry matrices ! input: number of symmetry operations ! input: fft grid dimension (units for ftau) ! input: fractionary translation of each symmetr ! input: main switch of the program, used for ! q<>0 to restrict the small group of q ! to operation such that Sq=q (exactly, ! without G vectors) when iswitch = -3. logical, intent(inout) :: sym (48), minus_q ! input-output: .true. if symm. op. S q = q + G ! output: .true. if there is an op. sym.: S q = - q + G ! ! local variables ! real(DP) :: aq (3), raq (3), zero (3) ! q vector in crystal basis ! the rotated of the q vector ! the zero vector integer :: irot, ipol, jpol ! counter on symmetry op. ! counter on polarizations ! counter on polarizations logical :: eqvect ! logical function, check if two vectors are equa ! ! return immediately (with minus_q=.true.) if xq=(0,0,0) ! minus_q = .true. if ( (xq (1) == 0.d0) .and. (xq (2) == 0.d0) .and. (xq (3) == 0.d0) ) & return ! ! Set to zero some variables ! minus_q = .false. zero(:) = 0.d0 ! ! Transform xq to the crystal basis ! aq = xq call cryst_to_cart (1, aq, at, - 1) ! ! Test all symmetries to see if this operation send Sq in q+G or in -q+G ! do irot = 1, nrot if (.not.sym (irot) ) goto 100 raq(:) = 0.d0 do ipol = 1, 3 do jpol = 1, 3 raq(ipol) = raq(ipol) + DBLE( s(ipol,jpol,irot) ) * aq( jpol) enddo enddo sym (irot) = eqvect (raq, aq, zero, accep) ! ! if "iswitch.le.-3" (modenum.ne.0) S must be such that Sq=q exactly ! ! if (modenum.ne.0 .and. sym(irot) ) then do ipol = 1, 3 sym(irot) = sym(irot) .and. (abs(raq(ipol)-aq(ipol)) < 1.0d-5) enddo endif if (.not.minus_q) then raq = - raq minus_q = eqvect (raq, aq, zero, accep) endif 100 continue enddo ! ! if "iswitch.le.-3" (modenum.ne.0) time reversal symmetry is not included ! ! if (modenum.ne.0) minus_q = .false. ! return end subroutine smallg_q PHonon/PH/solve_e.f900000644000700200004540000003372312053145632013552 0ustar marsamoscm! ! Copyright (C) 2001-2009 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine solve_e !----------------------------------------------------------------------- ! ! This routine is a driver for the solution of the linear system which ! defines the change of the wavefunction due to an electric field. ! It performs the following tasks: ! a) computes the bare potential term x | psi > ! b) adds to it the screening term Delta V_{SCF} | psi > ! c) applies P_c^+ (orthogonalization to valence states) ! d) calls cgsolve_all to solve the linear system ! e) computes Delta rho, Delta V_{SCF} and symmetrizes them ! USE kinds, ONLY : DP USE ions_base, ONLY : nat, ntyp => nsp, ityp USE io_global, ONLY : stdout, ionode USE io_files, ONLY : prefix, iunigk, diropn USE cell_base, ONLY : tpiba2 USE klist, ONLY : lgauss, xk, wk USE gvect, ONLY : g USE gvecs, ONLY : doublegrid USE fft_base, ONLY : dfftp, dffts USE lsda_mod, ONLY : lsda, nspin, current_spin, isk USE spin_orb, ONLY : domag USE wvfct, ONLY : nbnd, npw, npwx, igk, g2kin, et USE check_stop, ONLY : check_stop_now USE wavefunctions_module, ONLY : evc USE uspp, ONLY : okvan, vkb USE uspp_param, ONLY : upf, nhm USE noncollin_module, ONLY : noncolin, npol, nspin_mag USE scf, ONLY : rho USE paw_variables, ONLY : okpaw USE paw_onecenter, ONLY : paw_dpotential USE paw_symmetry, ONLY : paw_desymmetrize USE eqv, ONLY : dpsi, dvpsi, eprec USE units_ph, ONLY : lrdwf, iudwf, lrwfc, iuwfc, lrdrho, & iudrho USE output, ONLY : fildrho USE control_ph, ONLY : ext_recover, rec_code, & lnoloc, nbnd_occ, convt, tr2_ph, nmix_ph, & alpha_mix, lgamma_gamma, niter_ph, & lgamma, flmixdpot, rec_code_read USE phus, ONLY : int3_paw USE qpoint, ONLY : igkq, npwq, nksq USE recover_mod, ONLY : read_rec, write_rec USE mp_global, ONLY : inter_pool_comm, intra_pool_comm USE mp, ONLY : mp_sum implicit none real(DP) :: thresh, anorm, averlt, dr2 ! thresh: convergence threshold ! anorm : the norm of the error ! averlt: average number of iterations ! dr2 : self-consistency error real(DP), allocatable :: h_diag (:,:) ! h_diag: diagonal part of the Hamiltonian complex(DP) , allocatable, target :: & dvscfin (:,:,:) ! change of the scf potential (input) complex(DP) , pointer :: & dvscfins (:,:,:) ! change of the scf potential (smooth) complex(DP) , allocatable :: & dvscfout (:,:,:), & ! change of the scf potential (output) dbecsum(:,:,:,:), & ! the becsum with dpsi dbecsum_nc(:,:,:,:,:), & ! the becsum with dpsi mixin(:), mixout(:), & ! auxiliary for paw mixing aux1 (:,:), ps (:,:) complex(DP), EXTERNAL :: zdotc ! the scalar product function logical :: conv_root, exst ! conv_root: true if linear system is converged integer :: kter, iter0, ipol, ibnd, jbnd, iter, lter, & ik, ig, irr, ir, is, nrec, na, nt, ndim, ios ! counters integer :: ltaver, lintercall real(DP) :: tcpu, get_clock ! timing variables external ch_psi_all, cg_psi call start_clock ('solve_e') allocate (dvscfin( dfftp%nnr, nspin_mag, 3)) if (doublegrid) then allocate (dvscfins(dffts%nnr, nspin_mag, 3)) else dvscfins => dvscfin endif allocate (dvscfout(dfftp%nnr, nspin_mag, 3)) IF (okpaw) THEN ALLOCATE (mixin(dfftp%nnr*nspin_mag*3+(nhm*(nhm+1)*nat*nspin_mag*3)/2) ) ALLOCATE (mixout(dfftp%nnr*nspin_mag*3+(nhm*(nhm+1)*nat*nspin_mag*3)/2) ) ENDIF allocate (dbecsum( nhm*(nhm+1)/2, nat, nspin_mag, 3)) IF (noncolin) allocate (dbecsum_nc (nhm, nhm, nat, nspin, 3)) allocate (aux1(dffts%nnr,npol)) allocate (h_diag(npwx*npol, nbnd)) IF (okpaw) mixin=(0.0_DP,0.0_DP) if (rec_code_read == -20.AND.ext_recover) then ! restarting in Electric field calculation IF (okpaw) THEN CALL read_rec(dr2, iter0, 3, dvscfin, dvscfins, dvscfout, dbecsum) CALL setmixout(3*dfftp%nnr*nspin_mag,(nhm*(nhm+1)*nat*nspin_mag*3)/2, & mixin, dvscfin, dbecsum, ndim, -1 ) ELSE CALL read_rec(dr2, iter0, 3, dvscfin, dvscfins) ENDIF else if (rec_code_read > -20 .AND. rec_code_read <= -10) then ! restarting in Raman: proceed convt = .true. else convt = .false. iter0 = 0 endif ! IF ( ionode .AND. fildrho /= ' ') THEN INQUIRE (UNIT = iudrho, OPENED = exst) IF (exst) CLOSE (UNIT = iudrho, STATUS='keep') CALL diropn (iudrho, TRIM(fildrho)//'.E', lrdrho, exst) end if IF (rec_code_read > -20) convt=.TRUE. ! if (convt) go to 155 ! ! if q=0 for a metal: allocate and compute local DOS at Ef ! if (lgauss.or..not.lgamma) call errore ('solve_e', & 'called in the wrong case', 1) ! ! The outside loop is over the iterations ! do kter = 1, niter_ph ! write(6,*) 'kter', kter CALL flush_unit( stdout ) iter = kter + iter0 ltaver = 0 lintercall = 0 dvscfout(:,:,:)=(0.d0,0.d0) dbecsum(:,:,:,:)=(0.d0,0.d0) IF (noncolin) dbecsum_nc=(0.d0,0.d0) if (nksq.gt.1) rewind (unit = iunigk) do ik = 1, nksq if (lsda) current_spin = isk (ik) ! write(6,*) 'current spin', current_spin, ik if (nksq.gt.1) then read (iunigk, err = 100, iostat = ios) npw, igk 100 call errore ('solve_e', 'reading igk', abs (ios) ) endif ! ! reads unperturbed wavefuctions psi_k in G_space, for all bands ! if (nksq.gt.1) call davcio (evc, lrwfc, iuwfc, ik, - 1) npwq = npw call init_us_2 (npw, igk, xk (1, ik), vkb) ! ! compute the kinetic energy ! do ig = 1, npwq g2kin (ig) = ( (xk (1,ik ) + g (1,igkq (ig)) ) **2 + & (xk (2,ik ) + g (2,igkq (ig)) ) **2 + & (xk (3,ik ) + g (3,igkq (ig)) ) **2 ) * tpiba2 enddo h_diag=0.d0 do ibnd = 1, nbnd_occ (ik) do ig = 1, npw h_diag(ig,ibnd)=1.d0/max(1.0d0,g2kin(ig)/eprec(ibnd,ik)) enddo IF (noncolin) THEN do ig = 1, npw h_diag(ig+npwx,ibnd)=1.d0/max(1.0d0,g2kin(ig)/eprec(ibnd,ik)) enddo END IF enddo ! do ipol = 1, 3 ! ! computes/reads P_c^+ x psi_kpoint into dvpsi array ! call dvpsi_e (ik, ipol) ! if (iter > 1) then ! ! calculates dvscf_q*psi_k in G_space, for all bands, k=kpoint ! dvscf_q from previous iteration (mix_potential) ! do ibnd = 1, nbnd_occ (ik) call cft_wave (evc (1, ibnd), aux1, +1) call apply_dpot(dffts%nnr, aux1, dvscfins(1,1,ipol), current_spin) call cft_wave (dvpsi (1, ibnd), aux1, -1) enddo ! call adddvscf(ipol,ik) ! endif ! ! Orthogonalize dvpsi to valence states: ps = ! CALL orthogonalize(dvpsi, evc, ik, ik, dpsi, npwq) ! if (iter == 1) then ! ! At the first iteration dpsi and dvscfin are set to zero, ! dpsi(:,:)=(0.d0,0.d0) dvscfin(:,:,:)=(0.d0,0.d0) ! ! starting threshold for the iterative solution of the linear ! system ! thresh = 1.d-2 if (lnoloc) thresh = 1.d-5 else ! starting value for delta_psi is read from iudwf ! nrec = (ipol - 1) * nksq + ik call davcio (dpsi, lrdwf, iudwf, nrec, - 1) ! ! threshold for iterative solution of the linear system ! thresh = min (0.1d0 * sqrt (dr2), 1.0d-2) endif ! ! iterative solution of the linear system (H-e)*dpsi=dvpsi ! dvpsi=-P_c+ (dvbare+dvscf)*psi , dvscf fixed. ! conv_root = .true. call cgsolve_all (ch_psi_all,cg_psi,et(1,ik),dvpsi,dpsi, & h_diag,npwx,npw,thresh,ik,lter,conv_root,anorm,nbnd_occ(ik),npol) ltaver = ltaver + lter lintercall = lintercall + 1 if (.not.conv_root) WRITE( stdout, "(5x,'kpoint',i4,' ibnd',i4, & & ' solve_e: root not converged ',e10.3)") ik & &, ibnd, anorm ! ! writes delta_psi on iunit iudwf, k=kpoint, ! nrec = (ipol - 1) * nksq + ik call davcio (dpsi, lrdwf, iudwf, nrec, + 1) ! ! calculates dvscf, sum over k => dvscf_q_ipert ! IF (noncolin) THEN call incdrhoscf_nc(dvscfout(1,1,ipol),wk(ik),ik, & dbecsum_nc(1,1,1,1,ipol), dpsi) ELSE call incdrhoscf (dvscfout(1,current_spin,ipol), wk(ik), & ik, dbecsum(1,1,current_spin,ipol), dpsi) ENDIF enddo ! on polarizations enddo ! on k points #ifdef __MPI ! ! The calculation of dbecsum is distributed across processors ! (see addusdbec) - we sum over processors the contributions ! coming from each slice of bands ! IF (noncolin) THEN call mp_sum ( dbecsum_nc, intra_pool_comm ) ELSE call mp_sum ( dbecsum, intra_pool_comm ) END IF #endif if (doublegrid) then do is=1,nspin_mag do ipol=1,3 call cinterpolate (dvscfout(1,is,ipol), dvscfout(1,is,ipol), 1) enddo enddo endif ! IF (noncolin.and.okvan) CALL set_dbecsum_nc(dbecsum_nc, dbecsum, 3) ! call addusddense (dvscfout, dbecsum) ! ! dvscfout contains the (unsymmetrized) linear charge response ! for the three polarizations - symmetrize it ! #ifdef __MPI call mp_sum ( dvscfout, inter_pool_comm ) #endif if (.not.lgamma_gamma) then #ifdef __MPI call psyme (dvscfout) IF ( noncolin.and.domag ) CALL psym_dmage(dvscfout) #else call syme (dvscfout) IF ( noncolin.and.domag ) CALL sym_dmage(dvscfout) #endif endif ! ! save the symmetrized linear charge response to file ! calculate the corresponding linear potential response ! do ipol=1,3 if (fildrho.ne.' ') call davcio_drho(dvscfout(1,1,ipol),lrdrho, & iudrho,ipol,+1) IF (lnoloc) then dvscfout(:,:,ipol)=(0.d0,0.d0) ELSE call dv_of_drho (0, dvscfout (1, 1, ipol), .false.) ENDIF enddo ! ! mix the new potential with the old ! IF (okpaw) THEN ! ! In this case we mix also dbecsum ! call setmixout(3*dfftp%nnr*nspin_mag,(nhm*(nhm+1)*nat*nspin_mag*3)/2, & mixout, dvscfout, dbecsum, ndim, -1 ) call mix_potential (2*3*dfftp%nnr*nspin_mag+2*ndim, mixout, mixin, & alpha_mix(kter), dr2, 3*tr2_ph/npol, iter, & nmix_ph, flmixdpot, convt) call setmixout(3*dfftp%nnr*nspin_mag,(nhm*(nhm+1)*nat*nspin_mag*3)/2, & mixin, dvscfin, dbecsum, ndim, 1 ) ELSE call mix_potential (2*3*dfftp%nnr*nspin_mag, dvscfout, dvscfin, alpha_mix ( & kter), dr2, 3 * tr2_ph / npol, iter, nmix_ph, flmixdpot, convt) ENDIF if (doublegrid) then do is=1,nspin_mag do ipol = 1, 3 call cinterpolate (dvscfin(1,is,ipol),dvscfins(1,is,ipol),-1) enddo enddo endif IF (okpaw) THEN IF (noncolin) THEN ! call PAW_dpotential(dbecsum_nc,becsum_nc,int3_paw,3) ELSE ! ! The presence of c.c. in the formula gives a factor 2.0 ! dbecsum=2.0_DP * dbecsum IF (.NOT. lgamma_gamma) CALL PAW_desymmetrize(dbecsum) call PAW_dpotential(dbecsum,rho%bec,int3_paw,3) ENDIF ENDIF call newdq(dvscfin,3) averlt = DBLE (ltaver) / DBLE (lintercall) tcpu = get_clock ('PHONON') WRITE( stdout, '(/,5x," iter # ",i3," total cpu time :",f8.1, & & " secs av.it.: ",f5.1)') iter, tcpu, averlt dr2 = dr2 / 3 WRITE( stdout, "(5x,' thresh=',e10.3, ' alpha_mix = ',f6.3, & & ' |ddv_scf|^2 = ',e10.3 )") thresh, alpha_mix (kter), dr2 ! CALL flush_unit( stdout ) ! ! rec_code: state of the calculation ! rec_code=-20 Electric Field ! rec_code=-20 IF (okpaw) THEN CALL write_rec('solve_e...', irr, dr2, iter, convt, 3, dvscfin, & dvscfout, dbecsum) ELSE CALL write_rec('solve_e...', irr, dr2, iter, convt, 3, dvscfin) ENDIF if (check_stop_now()) call stop_smoothly_ph (.false.) if (convt) goto 155 enddo 155 continue deallocate (h_diag) deallocate (aux1) deallocate (dbecsum) deallocate (dvscfout) IF (okpaw) THEN DEALLOCATE(mixin) DEALLOCATE(mixout) ENDIF if (doublegrid) deallocate (dvscfins) deallocate (dvscfin) if (noncolin) deallocate(dbecsum_nc) call stop_clock ('solve_e') return end subroutine solve_e PHonon/PH/set_irr_sym.f900000644000700200004540000001241512053145632014450 0ustar marsamoscm! ! Copyright (C) 2001-2009 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !--------------------------------------------------------------------- subroutine set_irr_sym_new ( t, tmq, npertx ) !--------------------------------------------------------------------- ! ! This subroutine computes: ! 1) the matrices which represent the small group of q on the ! pattern basis. ! USE kinds, ONLY : DP USE constants, ONLY: tpi USE ions_base, ONLY : nat USE cell_base, ONLY : at, bg USE symm_base, ONLY : s, irt USE qpoint, ONLY : xq USE modes, ONLY : nsymq, u, irotmq, nirr, npert, rtau, minus_q USE control_flags, ONLY : modenum USE mp, ONLY : mp_bcast USE mp_global, ONLY : intra_image_comm USE io_global, ONLY : ionode_id implicit none ! ! first the dummy variables ! integer, intent(in) :: npertx ! input: maximum dimension of the irreducible representations ! complex(DP), intent(out) :: t(npertx, npertx, 48, 3*nat), & tmq (npertx, npertx, 3*nat) ! output: the symmetry matrices ! output: the matrice sending q -> -q+G ! ! here the local variables ! integer :: na, imode, jmode, ipert, jpert, kpert, nsymtot, imode0, & irr, ipol, jpol, isymq, irot, sna ! counters and auxiliary variables real(DP) :: arg ! the argument of the phase complex(DP) :: wrk_u (3, nat), wrk_ru (3, nat), fase, wrk ! pattern ! rotated pattern ! the phase factor ! ! We compute the matrices which represent the symmetry transformation ! in the basis of the displacements ! t(:,:,:,:) = (0.d0, 0.d0) tmq(:,:,:) = (0.d0, 0.d0) if (minus_q) then nsymtot = nsymq + 1 else nsymtot = nsymq endif do isymq = 1, nsymtot if (isymq.le.nsymq) then irot = isymq else irot = irotmq endif imode0 = 0 do irr = 1, nirr do ipert = 1, npert (irr) if (modenum /= 0 .AND. modenum /= irr) CYCLE imode = imode0 + ipert do na = 1, nat do ipol = 1, 3 jmode = 3 * (na - 1) + ipol wrk_u (ipol, na) = u (jmode, imode) enddo enddo ! ! transform this pattern to crystal basis ! do na = 1, nat call trnvecc (wrk_u (1, na), at, bg, - 1) enddo ! ! the patterns are rotated with this symmetry ! wrk_ru(:,:) = (0.d0, 0.d0) do na = 1, nat sna = irt (irot, na) arg = 0.d0 do ipol = 1, 3 arg = arg + xq (ipol) * rtau (ipol, irot, na) enddo arg = arg * tpi if (isymq.eq.nsymtot.and.minus_q) then fase = CMPLX (cos (arg), sin (arg) ) else fase = CMPLX (cos (arg), - sin (arg) ) endif do ipol = 1, 3 do jpol = 1, 3 wrk_ru (ipol, sna) = wrk_ru (ipol, sna) + s (jpol, ipol, irot) & * wrk_u (jpol, na) * fase enddo enddo enddo ! ! Transform back the rotated pattern ! do na = 1, nat call trnvecc (wrk_ru (1, na), at, bg, 1) enddo ! ! Computes the symmetry matrices on the basis of the pattern ! do jpert = 1, npert (irr) imode = imode0 + jpert do na = 1, nat do ipol = 1, 3 jmode = ipol + (na - 1) * 3 if (isymq.eq.nsymtot.and.minus_q) then tmq (jpert, ipert, irr) = tmq (jpert, ipert, irr) + CONJG(u ( & jmode, imode) * wrk_ru (ipol, na) ) else t (jpert, ipert, irot, irr) = t (jpert, ipert, irot, irr) & + CONJG(u (jmode, imode) ) * wrk_ru (ipol, na) endif enddo enddo enddo enddo imode0 = imode0 + npert (irr) ! ! If the representations are irreducible, the rotations should be unitary matrices ! if this is not the case, the way the representations have been chosen has failed ! for some reasons (check set_irr.f90) ! if(isymq<=nsymq) then do ipert = 1, npert (irr) IF (modenum /= 0 .AND. modenum /= irr) CYCLE do jpert = 1, npert (irr) wrk = cmplx(0.d0,0.d0) do kpert = 1, npert (irr) wrk = wrk + t (ipert,kpert,irot,irr) * conjg( t(jpert,kpert,irot,irr)) enddo if (jpert.ne.ipert .and. abs(wrk)> 1.d-6 ) & call errore('set_irr_sym_new','wrong representation',100*irr+10*jpert+ipert) if (jpert.eq.ipert .and. abs(wrk-1.d0)> 1.d-6 ) & call errore('set_irr_sym_new','wrong representation',100*irr+10*jpert+ipert) enddo enddo endif enddo enddo #ifdef __MPI ! ! parallel stuff: first node broadcasts everything to all nodes ! call mp_bcast (t, ionode_id, intra_image_comm) call mp_bcast (tmq, ionode_id, intra_image_comm) #endif return end subroutine set_irr_sym_new PHonon/PH/solve_e_fpol.f900000644000700200004540000003242612053145632014571 0ustar marsamoscm! ! Copyright (C) 2001-2007 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine solve_e_fpol ( iw ) !----------------------------------------------------------------------- ! ! This routine is a driver for the solution of the linear system which ! defines the change of the wavefunction due to an electric field. ! It performs the following tasks: ! a) computes the bare potential term x | psi > ! b) adds to it the screening term Delta V_{SCF} | psi > ! c) applies P_c^+ (orthogonalization to valence states) ! d) calls cgsolve_all to solve the linear system ! e) computes Delta rho, Delta V_{SCF} and symmetrizes them ! USE kinds, ONLY : DP USE ions_base, ONLY : nat USE io_global, ONLY : stdout, ionode USE io_files, ONLY : prefix, iunigk, diropn USE check_stop, ONLY : check_stop_now USE wavefunctions_module, ONLY : evc USE cell_base, ONLY : tpiba2 USE klist, ONLY : lgauss, nkstot, wk, xk USE lsda_mod, ONLY : lsda, nspin, current_spin, isk USE fft_base, ONLY : dffts, dfftp USE fft_interfaces, ONLY : fwfft, invfft USE gvect, ONLY : g USE gvecs, ONLY : doublegrid, nls USE becmod, ONLY : becp, calbec USE wvfct, ONLY : npw, npwx, nbnd, igk, g2kin, et USE uspp, ONLY : okvan, vkb USE uspp_param, ONLY : nhm USE eqv, ONLY : dpsi, dvpsi, eprec USE control_ph, ONLY : nmix_ph, tr2_ph, alpha_mix, convt, & nbnd_occ, lgamma, niter_ph, & rec_code, flmixdpot USE output, ONLY : fildrho USE qpoint, ONLY : nksq, npwq, igkq USE units_ph, ONLY : lrdwf, iudwf, lrwfc, iuwfc, iudrho, & lrdrho USE mp_global, ONLY : inter_pool_comm, intra_pool_comm USE mp, ONLY : mp_sum implicit none real(DP) :: thresh, anorm, averlt, dr2 ! thresh: convergence threshold ! anorm : the norm of the error ! averlt: average number of iterations ! dr2 : self-consistency error complex(kind=DP), allocatable :: etc(:,:), h_diag(:,:) ! the eigenvalues plus imaginary frequency ! the diagonal part of the Hamiltonian which becomes complex now complex(DP) , allocatable, target :: & dvscfin (:,:,:) ! change of the scf potential (input) complex(DP) , pointer :: & dvscfins (:,:,:) ! change of the scf potential (smooth) complex(DP) , allocatable :: & dvscfout (:,:,:), & ! change of the scf potential (output) dbecsum(:,:,:,:), & ! the becsum with dpsi auxg (:), aux1 (:), ps (:,:) logical :: conv_root, exst ! conv_root: true if linear system is converged integer :: kter, iter0, ipol, ibnd, jbnd, iter, lter, & ik, ig, irr, ir, is, nrec, ios ! counters integer :: ltaver, lintercall real(DP) :: tcpu, get_clock ! timing variables real(DP) :: iw !frequency external cch_psi_all, ccg_psi if (lsda) call errore ('solve_e_fpol', ' LSDA not implemented', 1) call start_clock ('solve_e') allocate (dvscfin( dfftp%nnr, nspin, 3)) if (doublegrid) then allocate (dvscfins( dffts%nnr, nspin, 3)) else dvscfins => dvscfin endif allocate (dvscfout( dfftp%nnr, nspin, 3)) allocate (dbecsum( nhm*(nhm+1)/2, nat, nspin, 3)) allocate (auxg(npwx)) allocate (aux1(dffts%nnr)) allocate (ps (nbnd,nbnd)) ps (:,:) = (0.d0, 0.d0) allocate (h_diag(npwx, nbnd)) allocate (etc(nbnd, nkstot)) etc(:,:) = CMPLX( et(:,:), iw ,kind=DP) ! restart NOT IMPLEMENTED if (rec_code == -20) then !read (iunrec) iter0, convt, dr2 !read (iunrec) dvscfin !if (okvan) read (iunrec) int3 !close (unit = iunrec, status = 'keep') !if (doublegrid) then ! do is=1,nspin ! do ipol=1,3 ! call cinterpolate (dvscfin(1,is,ipol), dvscfins(1,is,ipol), -1) ! enddo ! enddo !endif else if (rec_code > -20 .AND. rec_code <= -10) then ! restarting in Raman: proceed convt = .true. else convt = .false. iter0 = 0 endif ! IF (ionode .AND. fildrho /= ' ') THEN INQUIRE (UNIT = iudrho, OPENED = exst) IF (exst) CLOSE (UNIT = iudrho, STATUS='keep') CALL diropn (iudrho, TRIM(fildrho)//'.E', lrdrho, exst) end if ! if (convt) go to 155 ! ! if q=0 for a metal: allocate and compute local DOS at Ef ! if (lgauss.or..not.lgamma) call errore ('solve_e_fpol', & 'called in the wrong case', 1) ! ! The outside loop is over the iterations ! do kter = 1, niter_ph iter = kter + iter0 ltaver = 0 lintercall = 0 dvscfout(:,:,:)=(0.d0,0.d0) dbecsum(:,:,:,:)=(0.d0,0.d0) if (nksq.gt.1) rewind (unit = iunigk) do ik = 1, nksq if (lsda) current_spin = isk (ik) if (nksq.gt.1) then read (iunigk, err = 100, iostat = ios) npw, igk 100 call errore ('solve_e_fpol', 'reading igk', abs (ios) ) endif ! ! reads unperturbed wavefuctions psi_k in G_space, for all bands ! if (nksq.gt.1) call davcio (evc, lrwfc, iuwfc, ik, - 1) npwq = npw call init_us_2 (npw, igk, xk (1, ik), vkb) ! ! compute the kinetic energy ! do ig = 1, npwq g2kin (ig) = ( (xk (1,ik ) + g (1,igkq (ig)) ) **2 + & (xk (2,ik ) + g (2,igkq (ig)) ) **2 + & (xk (3,ik ) + g (3,igkq (ig)) ) **2 ) * tpiba2 enddo ! do ipol = 1, 3 ! ! computes/reads P_c^+ x psi_kpoint into dvpsi array ! call dvpsi_e (ik, ipol) ! if (iter > 1) then ! ! calculates dvscf_q*psi_k in G_space, for all bands, k=kpoint ! dvscf_q from previous iteration (mix_potential) ! do ibnd = 1, nbnd_occ (ik) aux1(:) = (0.d0, 0.d0) do ig = 1, npw aux1 (nls(igk(ig)))=evc(ig,ibnd) enddo CALL invfft ('Wave', aux1, dffts) do ir = 1, dffts%nnr aux1(ir)=aux1(ir)*dvscfins(ir,current_spin,ipol) enddo CALL fwfft ('Wave', aux1, dffts) do ig = 1, npwq dvpsi(ig,ibnd)=dvpsi(ig,ibnd)+aux1(nls(igkq(ig))) enddo enddo ! call adddvscf(ipol,ik) ! endif ! ! Orthogonalize dvpsi to valence states: ps = ! CALL zgemm( 'C', 'N', nbnd_occ (ik), nbnd_occ (ik), npw, & (1.d0,0.d0), evc(1,1), npwx, dvpsi(1,1), npwx, (0.d0,0.d0), & ps(1,1), nbnd ) #ifdef __MPI call mp_sum ( ps( :, 1:nbnd_occ(ik) ), intra_pool_comm ) #endif ! dpsi is used as work space to store S|evc> ! CALL calbec (npw, vkb, evc, becp, nbnd_occ(ik) ) CALL s_psi (npwx, npw, nbnd_occ(ik), evc, dpsi) ! ! |dvpsi> = - (|dvpsi> - S|evc>) ! note the change of sign! ! CALL zgemm( 'N', 'N', npw, nbnd_occ(ik), nbnd_occ(ik), & (1.d0,0.d0), dpsi(1,1), npwx, ps(1,1), nbnd, (-1.d0,0.d0), & dvpsi(1,1), npwx ) ! if (iter == 1) then ! ! At the first iteration dpsi and dvscfin are set to zero, ! dpsi(:,:)=(0.d0,0.d0) dvscfin(:,:,:)=(0.d0,0.d0) ! ! starting threshold for the iterative solution of the linear ! system ! thresh = 1.d-2 else ! starting value for delta_psi is read from iudwf ! nrec = (ipol - 1) * nksq + ik call davcio (dpsi, lrdwf, iudwf, nrec, - 1) ! ! threshold for iterative solution of the linear system ! thresh = min (0.1d0 * sqrt (dr2), 1.0d-2) endif ! ! iterative solution of the linear system (H-e)*dpsi=dvpsi ! dvpsi=-P_c+ (dvbare+dvscf)*psi , dvscf fixed. ! do ibnd = 1, nbnd_occ (ik) ! if ( (abs(iw).lt.0.05) .or. (abs(iw).gt.1.d0) ) then ! do ig = 1, npw ! h_diag(ig,ibnd)=1.d0/max(1.0d0,g2kin(ig)/eprec(ibnd,ik)) h_diag(ig,ibnd)=CMPLX(1.d0, 0.d0,kind=DP) / & CMPLX( max(1.0d0,g2kin(ig)/eprec(ibnd,ik))-et(ibnd,ik),-iw ,kind=DP) end do else do ig = 1, npw h_diag(ig,ibnd)=CMPLX(1.d0, 0.d0,kind=DP) end do endif ! enddo conv_root = .true. ! call cgsolve_all (ch_psi_all,cg_psi,et(1,ik),dvpsi,dpsi, & ! h_diag,npwx,npw,thresh,ik,lter,conv_root,anorm,nbnd_occ(ik) ) call gmressolve_all (cch_psi_all,ccg_psi,etc(1,ik),dvpsi,dpsi, & h_diag,npwx,npw,thresh,ik,lter,conv_root,anorm,nbnd_occ(ik), 4 ) ltaver = ltaver + lter lintercall = lintercall + 1 if (.not.conv_root) WRITE( stdout, "(5x,'kpoint',i4,' ibnd',i4, & & ' solve_e: root not converged ',e10.3)") ik & &, ibnd, anorm ! ! writes delta_psi on iunit iudwf, k=kpoint, ! nrec = (ipol - 1) * nksq + ik call davcio (dpsi, lrdwf, iudwf, nrec, + 1) ! ! calculates dvscf, sum over k => dvscf_q_ipert ! call incdrhoscf (dvscfout(1,current_spin,ipol), wk(ik), & ik, dbecsum(1,1,current_spin,ipol), dpsi) enddo ! on polarizations enddo ! on k points #ifdef __MPI ! ! The calculation of dbecsum is distributed across processors ! (see addusdbec) - we sum over processors the contributions ! coming from each slice of bands ! call mp_sum ( dbecsum, intra_pool_comm ) #endif if (doublegrid) then do is=1,nspin do ipol=1,3 call cinterpolate (dvscfout(1,is,ipol), dvscfout(1,is,ipol), 1) enddo enddo endif call addusddense (dvscfout, dbecsum) ! ! dvscfout contains the (unsymmetrized) linear charge response ! for the three polarizations - symmetrize it ! #ifdef __MPI call mp_sum ( dvscfout, inter_pool_comm ) call psyme (dvscfout) #else call syme (dvscfout) #endif ! ! save the symmetrized linear charge response to file ! calculate the corresponding linear potential response ! do ipol=1,3 if (fildrho.ne.' ') call davcio_drho(dvscfout(1,1,ipol),lrdrho, & iudrho,ipol,+1) call dv_of_drho (0, dvscfout (1, 1, ipol), .false.) enddo ! ! mix the new potential with the old ! call mix_potential (2 * 3 * dfftp%nnr *nspin, dvscfout, dvscfin, alpha_mix ( & kter), dr2, 3 * tr2_ph, iter, nmix_ph, flmixdpot, convt) if (doublegrid) then do is=1,nspin do ipol = 1, 3 call cinterpolate (dvscfin(1,is,ipol),dvscfins(1,is,ipol),-1) enddo enddo endif call newdq(dvscfin,3) averlt = DBLE (ltaver) / DBLE (lintercall) tcpu = get_clock ('PHONON') WRITE( stdout, '(/,5x," iter # ",i3," total cpu time :",f8.1, & & " secs av.it.: ",f5.1)') iter, tcpu, averlt dr2 = dr2 / 3 WRITE( stdout, "(5x,' thresh=',e10.3, ' alpha_mix = ',f6.3, & & ' |ddv_scf|^2 = ',e10.3 )") thresh, alpha_mix (kter), dr2 ! CALL flush_unit( stdout ) ! ! restart NOT IMPLEMENTED ! !call seqopn (iunrec, 'recover', 'unformatted', exst) ! ! irr: state of the calculation ! irr=-20 Electric Field ! !irr = -20 ! !write (iunrec) irr ! ! partially calculated results ! !write (iunrec) dyn, dyn00 !write (iunrec) epsilon, zstareu, zstarue, zstareu0, zstarue0 ! ! info on current iteration (iter=0 if potential mixing not available) ! !if (reduce_io) then ! write (iunrec) 0, convt, dr2 !else ! write (iunrec) iter, convt, dr2 !end if !write (iunrec) dvscfin !if (okvan) write (iunrec) int3 !close (unit = iunrec, status = 'keep') if (check_stop_now()) then call stop_smoothly_ph (.false.) goto 155 endif if (convt) goto 155 enddo 155 continue deallocate (h_diag) deallocate (ps) deallocate (aux1) deallocate (auxg) deallocate (dbecsum) deallocate (dvscfout) if (doublegrid) deallocate (dvscfins) deallocate (dvscfin) deallocate(etc) call stop_clock ('solve_e') return end subroutine solve_e_fpol PHonon/PH/drhodvloc.f900000644000700200004540000000427212053145632014077 0ustar marsamoscm! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine drhodvloc (nu_i0, npe, drhoscf, wdyn) !----------------------------------------------------------------------- ! ! This subroutine computes the contribution of the local ! potential to the electronic term of the dynamical ! matrix. It can be used both for KB and for US pseudopotentials. ! USE kinds, ONLY : DP USE ions_base, ONLY : nat USE fft_base, ONLY : dfftp, dffts USE cell_base, ONLY : omega USE lsda_mod, ONLY : nspin USE noncollin_module, ONLY : nspin_lsda, nspin_mag USE mp_global, ONLY: intra_pool_comm USE mp, ONLY: mp_sum implicit none integer :: npe, nu_i0 ! input: the number of perturbation of this representations ! input: the initial position of the mode complex(DP) :: drhoscf (dfftp%nnr, nspin_mag, npe), wdyn (3 * nat, 3 * nat) ! the change of density due to perturbations ! auxiliary matrix where drhodv is stored integer :: ipert, is, nu_i, nu_j ! counter on perturbations ! counter on spin polarizations ! counter on the i modes ! counter on the j modes complex(DP) :: zdotc, dynwrk (3 * nat, 3 * nat) complex(DP), allocatable :: dvloc (:) ! d Vloc / dtau allocate (dvloc( dffts%nnr)) dynwrk (:,:) = (0.d0, 0.d0) ! ! We need a sum over all perturbations ! do nu_j = 1, 3 * nat call compute_dvloc (nu_j, dvloc) do ipert = 1, npe nu_i = nu_i0 + ipert do is = 1, nspin_lsda dynwrk (nu_i, nu_j) = dynwrk (nu_i, nu_j) + & zdotc (dffts%nnr, drhoscf (1, is, ipert), 1, dvloc, 1) * & omega / (dffts%nr1 * dffts%nr2 * dffts%nr3) enddo enddo enddo #ifdef __MPI ! ! collect contributions from nodes of a pool (sum over G & R space) ! call mp_sum ( dynwrk, intra_pool_comm ) #endif wdyn(:,:) = wdyn(:,:) + dynwrk(:,:) deallocate(dvloc) return end subroutine drhodvloc PHonon/PH/incdrhous_nc.f900000644000700200004540000001472612053145632014576 0ustar marsamoscm! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine incdrhous_nc (drhoscf, weight, ik, dbecsum, evcr, wgg, becq, & alpq, mode) !----------------------------------------------------------------------- ! ! This routine computes the change of the charge density ! and of the magnetization due ! to the displacement of the augmentation charge. Only the ! smooth part is computed here. ! USE kinds, ONLY : DP USE cell_base, ONLY : omega USE ions_base, ONLY : ntyp => nsp, nat, ityp USE fft_base, ONLY : dffts, dfftp USE fft_interfaces, ONLY: invfft USE gvecs, ONLY : nls USE lsda_mod, ONLY : nspin USE spin_orb, ONLY : lspinorb, domag USE noncollin_module, ONLY : npol, nspin_mag USE uspp, ONLY : nkb, qq, qq_so USE uspp_param,ONLY : nhm, nh USE wvfct, ONLY : nbnd, npwx USE modes, ONLY : u USE qpoint, ONLY : npwq, nksq, igkq, ikks USE eqv, ONLY : dpsi, evq USE control_ph, ONLY : nbnd_occ USE phus, ONLY : becp1, alphap USE mp_global, ONLY : intra_pool_comm USE mp, ONLY : mp_sum USE becmod, ONLY : bec_type implicit none integer :: ik, mode ! input: the k point ! input: the mode which is computed ! input: the quantity to compute (1 charge, 2-4 magnetization) real(DP) :: weight, wgg (nbnd, nbnd, nksq) ! input: the weight of the k point ! input: the weights complex(DP) :: evcr (dffts%nnr, npol, nbnd), drhoscf(dfftp%nnr,nspin_mag), & dbecsum(nhm, nhm, nat, nspin) ! input: the wavefunctions at k in real ! output: the change of the charge densi ! inp/out: the accumulated dbec type (bec_type) :: becq(nksq), & ! nkb, nbnd) alpq (3, nksq) ! input: the becp with psi_{k+q} ! input: the alphap with psi_{k+q} ! ! here the local variable ! real(DP) :: wgt ! the effective weight of the k point complex(DP), allocatable :: ps1 (:,:), dpsir (:,:) ! auxiliary space ! the change of wavefunctions in real sp integer :: ibnd, jbnd, nt, na, mu, ih, jh, ikb, jkb, ijkb0, & startb, lastb, ipol, ikk, ir, ig, ijs, is1, is2 ! counters call start_clock ('incdrhous') allocate (dpsir(dffts%nnr,npol)) allocate (ps1 (nbnd, nbnd)) call divide (intra_pool_comm, nbnd, startb, lastb) ps1 (:,:) = (0.d0, 0.d0) ikk = ikks(ik) ! ! Here we prepare the two terms ! ijkb0 = 0 do nt = 1, ntyp do na = 1, nat if (ityp (na) == nt) then mu = 3 * (na - 1) if (abs(u(mu+1,mode)) + abs(u(mu+2,mode)) & + abs(u(mu+3,mode)) > 1.0d-12) then do ih = 1, nh (nt) ikb = ijkb0 + ih do jh = 1, nh (nt) jkb = ijkb0 + jh do ibnd = 1, nbnd do jbnd = startb, lastb do ipol = 1, 3 mu = 3 * (na - 1) + ipol IF (lspinorb) THEN ijs=0 DO is1=1,npol DO is2=1,npol ijs=ijs+1 ps1(ibnd,jbnd)=ps1(ibnd,jbnd)- & qq_so(ih,jh,ijs,nt) * & (alphap(ipol,ik)%nc(jkb,is2,ibnd)*& CONJG(becq(ik)%nc(ikb,is1,jbnd)) + & becp1(ik)%nc(jkb,is2,ibnd) * & CONJG(alpq(ipol,ik)%nc(ikb,is1,jbnd)) )* & wgg (ibnd, jbnd, ik) * u (mu, mode) END DO END DO ELSE ps1(ibnd,jbnd)=ps1(ibnd,jbnd)-qq(ih,jh,nt)*& (alphap(ipol,ik)%nc(ikb,1,ibnd) *& CONJG(becq(ik)%nc(jkb,1,jbnd)) + & becp1(ik)%nc(ikb,1,ibnd) * & CONJG(alpq(ipol,ik)%nc(jkb,1,jbnd)) + & alphap(ipol,ik)%nc(ikb,2,ibnd) *& CONJG(becq(ik)%nc(jkb,2,jbnd)) + & becp1(ik)%nc(ikb,2,ibnd) * & CONJG(alpq(ipol,ik)%nc(jkb,2,jbnd)) )* & wgg (ibnd, jbnd, ik) * u (mu, mode) END IF enddo enddo enddo enddo enddo endif ijkb0 = ijkb0 + nh (nt) endif enddo enddo #ifdef __MPI call mp_sum (ps1, intra_pool_comm) #endif dpsi (:,:) = (0.d0, 0.d0) wgt = 2.d0 * weight / omega do ibnd = 1, nbnd_occ (ikk) do jbnd = 1, nbnd call zaxpy (npwx*npol,ps1(ibnd,jbnd),evq(1,jbnd),1,dpsi(1,ibnd), 1) enddo dpsir = (0.d0, 0.d0) do ig = 1, npwq dpsir(nls(igkq(ig)),1) = dpsi (ig, ibnd) dpsir(nls(igkq(ig)),2) = dpsi (ig+npwx, ibnd) enddo CALL invfft ('Wave', dpsir(:,1), dffts) CALL invfft ('Wave', dpsir(:,2), dffts) do ir = 1, dffts%nnr drhoscf(ir,1)=drhoscf(ir,1)+wgt* & (dpsir(ir,1)*CONJG(evcr(ir,1,ibnd))+ & dpsir(ir,2)*CONJG(evcr(ir,2,ibnd)) ) IF (domag) THEN drhoscf(ir,2)=drhoscf(ir,2)+ & wgt*(dpsir(ir,1)*CONJG(evcr(ir,2,ibnd))+ & dpsir(ir,2)*CONJG(evcr(ir,1,ibnd))) drhoscf(ir,3)=drhoscf(ir,3)+ & wgt*(dpsir(ir,2)*CONJG(evcr(ir,1,ibnd)) - & dpsir(ir,1)*CONJG(evcr(ir,2,ibnd)) ) *(0.d0,-1.d0) drhoscf(ir,4)=drhoscf(ir,4)+wgt* & (dpsir(ir,1)*CONJG(evcr(ir,1,ibnd)) - & dpsir(ir,2)*CONJG(evcr(ir,2,ibnd)) ) END IF enddo enddo call addusdbec_nc (ik, weight, dpsi, dbecsum) deallocate (ps1) deallocate (dpsir) call stop_clock ('incdrhous') return end subroutine incdrhous_nc PHonon/PH/q_points.f900000644000700200004540000000643712053145632013754 0ustar marsamoscm! ! Copyright (C) 2001-2007 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !------------------------------------------------ SUBROUTINE q_points ( ) !----------========------------------------------ USE kinds, only : dp USE io_global, ONLY : stdout, ionode USE disp, ONLY : nqmax, nq1, nq2, nq3, x_q, nqs USE output, ONLY : fildyn USE symm_base, ONLY : nsym, s, time_reversal, t_rev, invs USE cell_base, ONLY : at, bg USE control_ph, ONLY : search_sym implicit none integer :: i, iq, ierr, iudyn = 26 logical :: exist_gamma, check, skip_equivalence=.FALSE. logical, external :: check_q_points_sym real(DP), allocatable, dimension(:) :: wq ! ! calculate the Monkhorst-Pack grid ! if( nq1 <= 0 .or. nq2 <= 0 .or. nq3 <= 0 ) & call errore('q_points','nq1 or nq2 or nq3 <= 0',1) allocate (wq(nqmax)) allocate (x_q(3,nqmax)) call kpoint_grid( nsym, time_reversal, skip_equivalence, s, t_rev, bg, nqmax,& 0,0,0, nq1,nq2,nq3, nqs, x_q, wq ) deallocate (wq) ! ! Check if the Gamma point is one of the points and put ! it in the first position (it should already be the first) ! exist_gamma = .false. do iq = 1, nqs if ( abs(x_q(1,iq)) .lt. 1.0e-10_dp .and. & abs(x_q(2,iq)) .lt. 1.0e-10_dp .and. & abs(x_q(3,iq)) .lt. 1.0e-10_dp ) then exist_gamma = .true. if (iq .ne. 1) then do i = 1, 3 x_q(i,iq) = x_q(i,1) x_q(i,1) = 0.0_dp end do end if end if end do ! ! Write the q points in the output ! write(stdout, '(//5x,"Dynamical matrices for (", 2(i2,","),i2,") & & uniform grid of q-points")') nq1, nq2, nq3 write(stdout, '(5x,"(",i4,"q-points):")') nqs write(stdout, '(5x," N xq(1) xq(2) xq(3) " )') do iq = 1, nqs write(stdout, '(5x,i3, 3f14.9)') iq, x_q(1,iq), x_q(2,iq), x_q(3,iq) end do ! IF ( .NOT. exist_gamma) & CALL errore('q_points','Gamma is not a q point',1) ! ! Check that the q point grid is compatible with the symmetry. ! If this test is not passed, q2r will stop in any case. ! IF (search_sym) THEN check=check_q_points_sym(nqs, x_q, at, bg, nsym, s, invs, nq1, nq2, nq3) IF (.NOT.check) THEN WRITE(stdout, '(/,5x,"This q-mesh breaks symmetry!")') WRITE(stdout, '(5x,"Try to choose different nq1, nq2, nq3")') WRITE(stdout, '(5x,"You can also continue by setting & &search_sym=.false.")') WRITE(stdout, '(5x,"but be careful because q2r will not work")') CALL errore('q_points', 'q-mesh breaks symmetry', 1) ENDIF ENDIF ! ! ... write the information on the grid of q-points to file ! IF (ionode) THEN OPEN (unit=iudyn, file=TRIM(fildyn)//'0', status='unknown', iostat=ierr) IF ( ierr > 0 ) CALL errore ('q_points','cannot open file ' & & // TRIM(fildyn) // '0', ierr) WRITE (iudyn, '(3i4)' ) nq1, nq2, nq3 WRITE (iudyn, '( i4)' ) nqs DO iq = 1, nqs WRITE (iudyn, '(3e24.15)') x_q(1,iq), x_q(2,iq), x_q(3,iq) END DO CLOSE (unit=iudyn) END IF return end subroutine q_points ! PHonon/PH/sym_dmag.f900000644000700200004540000001652512053145632013717 0ustar marsamoscm! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !--------------------------------------------------------------------- subroutine sym_dmag (nper, irr, dmagtosym) !--------------------------------------------------------------------- ! symmetrize the change of the magnetization density ! belonging to an irreducible representation ! USE kinds, only : DP USE constants, ONLY: tpi USE fft_base, ONLY: dfftp USE cell_base, ONLY : at, bg USE symm_base, ONLY : s, ftau, t_rev, sname, invs USE noncollin_module, ONLY: nspin_mag USE modes, ONLY : minus_q, irotmq, nsymq, gi, t, tmq, gimq implicit none integer :: nper, irr ! the number of perturbations ! the representation under conside complex(DP) :: dmagtosym (dfftp%nr1x, dfftp%nr2x, dfftp%nr3x, nspin_mag, nper) ! the magnetization to symmetrize (only 2:4 components) integer :: is, ri, rj, rk, i, j, k, ipert, jpert, ipol, isym, & irot, kpol ! counter on spin polarizations ! ! the rotated points ! ! ! counter on mesh points ! ! counter on perturbations ! counter on perturbations ! counter on polarizations ! counter on symmetries ! the rotation real(DP) :: g1 (48), g2 (48), g3 (48), in1, in2, in3 ! used to construct the phases ! auxiliary variables complex(DP), allocatable :: dmagsym (:,:,:,:,:), dmags(:,:) ! the symmetrized potential complex(DP) :: aux2(3), term (3, 48), phase (48), mag(3), magrot(3) ! auxiliary space ! the multiplication factor ! the phase factor if (nsymq == 1.and. (.not.minus_q) ) return call start_clock ('sym_dmag') allocate (dmagsym( dfftp%nr1x , dfftp%nr2x , dfftp%nr3x , 3, nper)) allocate (dmags( 3, nper)) ! ! if necessary we symmetrize with respect to S(irotmq)*q = -q + Gi ! in1 = tpi / DBLE (dfftp%nr1) in2 = tpi / DBLE (dfftp%nr2) in3 = tpi / DBLE (dfftp%nr3) if (minus_q) then g1 (1) = 0.d0 g2 (1) = 0.d0 g3 (1) = 0.d0 do ipol = 1, 3 g1 (1) = g1 (1) + gimq (ipol) * in1 * at (ipol, 1) g2 (1) = g2 (1) + gimq (ipol) * in2 * at (ipol, 2) g3 (1) = g3 (1) + gimq (ipol) * in3 * at (ipol, 3) enddo term (1, 1) = CMPLX(cos (g1 (1) ), sin (g1 (1) ) ,kind=DP) term (2, 1) = CMPLX(cos (g2 (1) ), sin (g2 (1) ) ,kind=DP) term (3, 1) = CMPLX(cos (g3 (1) ), sin (g3 (1) ) ,kind=DP) phase (1) = (1.d0, 0.d0) do k = 1, dfftp%nr3 do j = 1, dfftp%nr2 do i = 1, dfftp%nr1 CALL ruotaijk (s(1,1,irotmq), ftau(1,irotmq), i, j, k, & dfftp%nr1, dfftp%nr2, dfftp%nr3, ri, rj, rk) do ipert = 1, nper aux2 = (0.d0, 0.d0) do jpert = 1, nper do is=2,4 aux2(is-1) = aux2(is-1) + tmq (jpert, ipert, irr) * & dmagtosym (ri, rj, rk, is, jpert) * phase (1) enddo enddo do kpol = 1, 3 mag(kpol)=bg(1,kpol)*aux2(1) + bg(2,kpol)*aux2(2) + & bg(3,kpol)*aux2(3) enddo ! rotate the magnetic moment do kpol = 1, 3 magrot(kpol) = s(1,kpol,invs(irotmq))*mag(1) + & s(2,kpol,invs(irotmq))*mag(2) + & s(3,kpol,invs(irotmq))*mag(3) enddo if (sname(irotmq)(1:3)=='inv') magrot=-magrot if(t_rev(irotmq).eq.1) magrot=-magrot ! go back to cartesian coordinates do kpol = 1, 3 mag(kpol)=at(kpol,1)*magrot(1) + & at(kpol,2)*magrot(2) + & at(kpol,3)*magrot(3) dmagsym(i,j,k,kpol,ipert)=(dmagtosym(i,j,k,kpol+1,ipert)+& CONJG(mag(kpol)) ) * 0.5d0 enddo enddo phase (1) = phase (1) * term (1, 1) enddo phase (1) = phase (1) * term (2, 1) enddo phase (1) = phase (1) * term (3, 1) enddo do ipert = 1, nper do is=2,4 dmagtosym(:, :, :, is, ipert) = dmagsym (:, :, :, is-1, ipert) end do enddo endif ! ! Here we symmetrize with respect to the small group of q ! do isym = 1, nsymq g1 (isym) = 0.d0 g2 (isym) = 0.d0 g3 (isym) = 0.d0 do ipol = 1, 3 g1 (isym) = g1 (isym) + gi (ipol, isym) * in1 * at (ipol, 1) g2 (isym) = g2 (isym) + gi (ipol, isym) * in2 * at (ipol, 2) g3 (isym) = g3 (isym) + gi (ipol, isym) * in3 * at (ipol, 3) enddo term (1, isym) = CMPLX(cos (g1 (isym) ), sin (g1 (isym) ) ,kind=DP) term (2, isym) = CMPLX(cos (g2 (isym) ), sin (g2 (isym) ) ,kind=DP) term (3, isym) = CMPLX(cos (g3 (isym) ), sin (g3 (isym) ) ,kind=DP) enddo dmagsym(:,:,:,:,:) = (0.d0, 0.d0) do isym = 1, nsymq phase (isym) = (1.d0, 0.d0) enddo do k = 1, dfftp%nr3 do j = 1, dfftp%nr2 do i = 1, dfftp%nr1 do isym = 1, nsymq irot = isym CALL ruotaijk (s(1,1,irot), ftau(1,irot), i, j, k, & dfftp%nr1, dfftp%nr2, dfftp%nr3, ri, rj, rk) dmags=(0.d0,0.d0) do ipert = 1, nper do jpert = 1, nper do is=2,4 dmags(is-1,ipert)=dmags(is-1,ipert) + & t (jpert, ipert, irot, irr) * & dmagtosym (ri, rj, rk, is, jpert) * phase (isym) enddo enddo do kpol = 1, 3 mag(kpol)=bg(1,kpol)*dmags(1,ipert) + & bg(2,kpol)*dmags(2,ipert) + & bg(3,kpol)*dmags(3,ipert) enddo ! rotate the magnetic moment do kpol = 1, 3 magrot(kpol) = s(1,kpol,invs(irot))*mag(1) + & s(2,kpol,invs(irot))*mag(2) + & s(3,kpol,invs(irot))*mag(3) enddo if (sname(irot)(1:3)=='inv') magrot=-magrot if(t_rev(irot).eq.1) magrot=-magrot ! go back to carthesian coordinates do kpol = 1, 3 mag(kpol)=at(kpol,1)*magrot(1) + & at(kpol,2)*magrot(2) + & at(kpol,3)*magrot(3) enddo dmagsym(i,j,k,1,ipert)=dmagsym(i,j,k,1,ipert)+mag(1) dmagsym(i,j,k,2,ipert)=dmagsym(i,j,k,2,ipert)+mag(2) dmagsym(i,j,k,3,ipert)=dmagsym(i,j,k,3,ipert)+mag(3) enddo enddo do isym = 1, nsymq phase (isym) = phase (isym) * term (1, isym) enddo enddo do isym = 1, nsymq phase (isym) = phase (isym) * term (2, isym) enddo enddo do isym = 1, nsymq phase (isym) = phase (isym) * term (3, isym) enddo enddo do is=2,4 do ipert = 1, nper dmagtosym(:,:,:,is,ipert) = dmagsym(:,:,:,is-1,ipert) / DBLE (nsymq) enddo enddo deallocate (dmags) deallocate (dmagsym) call stop_clock ('sym_dmag') return end subroutine sym_dmag PHonon/PH/write_matrix.f900000644000700200004540000000154212053145632014626 0ustar marsamoscm! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine write_matrix (alpha, wdyn, nat) !----------------------------------------------------------------------- USE io_global, ONLY : stdout USE kinds, only : DP implicit none integer :: i, j, na, nb, nat complex(DP) :: wdyn (3, 3, nat, nat) character (len=*) :: alpha WRITE( stdout, '(a)') alpha do na = 1, nat do nb = 1, nat WRITE( stdout, '(2i4)') na, nb do i = 1, 3 WRITE( stdout, '(6f10.5)') (wdyn (i, j, na, nb) , j = 1, 3) enddo enddo enddo return end subroutine write_matrix PHonon/PH/phq_init.f900000644000700200004540000002310612053145632013723 0ustar marsamoscm! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !---------------------------------------------------------------------------- SUBROUTINE phq_init() !---------------------------------------------------------------------------- ! ! This subroutine computes the quantities necessary to describe the ! local and nonlocal pseudopotential in the phononq program. ! In detail it computes: ! 0) initialize the structure factors ! a0) compute rhocore for each atomic-type if needed for nlcc ! a) The local potential at G-G'. Needed for the part of the dynamic ! matrix independent of deltapsi. ! b) The local potential at q+G-G'. Needed for the second ! second part of the dynamical matrix. ! c) The D coefficients for the US pseudopotential or the E_l parame ! of the KB pseudo. In the US case it prepares also the integrals ! qrad and qradq which are needed for computing Q_nm(G) and ! Q_nm(q+G) ! d) The functions vkb(k+G) needed for the part of the dynamical matrix ! independent of deltapsi. ! e) The becp functions for the k points ! e') The derivative of the becp term with respect to a displacement ! f) The functions vkb(k+q+G), needed for the linear system and the ! second part of the dynamical matrix. ! ! USE kinds, ONLY : DP USE cell_base, ONLY : bg, tpiba, tpiba2, omega USE ions_base, ONLY : nat, ntyp => nsp, ityp, tau USE becmod, ONLY : calbec USE constants, ONLY : eps8, tpi USE gvect, ONLY : g, ngm USE klist, ONLY : xk USE lsda_mod, ONLY : lsda, current_spin, isk USE io_global, ONLY : stdout USE io_files, ONLY : iunigk USE atom, ONLY : msh, rgrid USE vlocal, ONLY : strf USE spin_orb, ONLY : lspinorb USE wvfct, ONLY : igk, g2kin, npwx, npw, nbnd, ecutwfc USE wavefunctions_module, ONLY : evc USE noncollin_module, ONLY : noncolin, npol USE uspp, ONLY : okvan, vkb USE uspp_param, ONLY : upf USE eqv, ONLY : vlocq, evq, eprec USE phus, ONLY : becp1, alphap, dpqq, dpqq_so USE nlcc_ph, ONLY : nlcc_any, drc USE control_ph, ONLY : trans, zue, epsil, lgamma, all_done, nbnd_occ USE units_ph, ONLY : lrwfc, iuwfc USE qpoint, ONLY : xq, igkq, npwq, nksq, eigqts, ikks, ikqs USE mp_global, ONLY : intra_pool_comm USE mp, ONLY : mp_sum USE acfdtest, ONLY : acfdt_is_active, acfdt_num_der USE el_phon, ONLY : elph_mat, iunwfcwann, npwq_refolded, & kpq,g_kpq,igqg,xk_gamma, lrwfcr ! IMPLICIT NONE ! ! ... local variables ! INTEGER :: nt, ik, ikq, ipol, ibnd, ikk, na, ig, irr, imode0 ! counter on atom types ! counter on k points ! counter on k+q points ! counter on polarizations ! counter on bands ! index for wavefunctions at k ! counter on atoms ! counter on G vectors INTEGER :: ikqg !for the case elph_mat=.true. REAL(DP) :: arg ! the argument of the phase COMPLEX(DP), ALLOCATABLE :: aux1(:,:) ! used to compute alphap COMPLEX(DP), EXTERNAL :: zdotc ! ! IF (all_done) RETURN ! CALL start_clock( 'phq_init' ) ! ALLOCATE( aux1( npwx*npol, nbnd ) ) ! DO na = 1, nat ! arg = ( xq(1) * tau(1,na) + & xq(2) * tau(2,na) + & xq(3) * tau(3,na) ) * tpi ! eigqts(na) = CMPLX( COS( arg ), - SIN( arg ) ,kind=DP) ! END DO ! ! ... a0) compute rhocore for each atomic-type if needed for nlcc ! IF ( nlcc_any ) CALL set_drhoc( xq, drc ) ! ! ... b) the fourier components of the local potential at q+G ! vlocq(:,:) = 0.D0 ! DO nt = 1, ntyp ! IF (upf(nt)%tcoulombp) then CALL setlocq_coul ( xq, upf(nt)%zp, tpiba2, ngm, g, omega, vlocq(1,nt) ) ELSE CALL setlocq( xq, rgrid(nt)%mesh, msh(nt), rgrid(nt)%rab, rgrid(nt)%r,& upf(nt)%vloc(1), upf(nt)%zp, tpiba2, ngm, g, omega, & vlocq(1,nt) ) END IF ! END DO ! IF ( nksq > 1 ) REWIND( iunigk ) ! ! ! only for electron-phonon coupling with wannier functions ! if(elph_mat) then ALLOCATE(kpq(nksq),g_kpq(3,nksq),igqg(nksq)) ALLOCATE (xk_gamma(3,nksq)) do ik=1,nksq xk_gamma(1:3,ik)=xk(1:3,ikks(ik)) enddo ! !first of all I identify q' in the list of xk such that ! (i) q' is in the set of xk ! (ii) k+q'+G=k+q ! and G is a G vector depending on k and q. ! call get_equivalent_kpq(xk_gamma,xq,kpq,g_kpq,igqg) endif DO ik = 1, nksq ! ikk = ikks(ik) ikq = ikqs(ik) ! IF ( lsda ) current_spin = isk( ikk ) ! ! ... g2kin is used here as work space ! CALL gk_sort( xk(1,ikk), ngm, g, ( ecutwfc / tpiba2 ), npw, igk, g2kin ) ! ! ... if there is only one k-point evc, evq, npw, igk stay in memory ! IF ( nksq > 1 ) WRITE( iunigk ) npw, igk ! IF ( lgamma ) THEN ! npwq = npw ! ELSE ! CALL gk_sort( xk(1,ikq), ngm, g, ( ecutwfc / tpiba2 ), & npwq, igkq, g2kin ) ! IF ( nksq > 1 ) WRITE( iunigk ) npwq, igkq ! IF ( ABS( xq(1) - ( xk(1,ikq) - xk(1,ikk) ) ) > eps8 .OR. & ABS( xq(2) - ( xk(2,ikq) - xk(2,ikk) ) ) > eps8 .OR. & ABS( xq(3) - ( xk(3,ikq) - xk(3,ikk) ) ) > eps8 ) THEN WRITE( stdout,'(/,5x,"k points #",i6," and ", & & i6,5x," total number ",i6)') ikk, ikq, nksq WRITE( stdout, '( 5x,"Expected q ",3f10.7)')(xq(ipol), ipol=1,3) WRITE( stdout, '( 5x,"Found ",3f10.7)')((xk(ipol,ikq) & -xk(ipol,ikk)), ipol = 1, 3) CALL errore( 'phq_init', 'wrong order of k points', 1 ) END IF ! END IF ! ! ... d) The functions vkb(k+G) ! CALL init_us_2( npw, igk, xk(1,ikk), vkb ) ! ! ... read the wavefunctions at k ! if(elph_mat) then call read_wfc_rspace_and_fwfft( evc , ik , lrwfcr , iunwfcwann , npw , igk ) ! CALL davcio (evc, lrwfc, iunwfcwann, ik, - 1) else CALL davcio( evc, lrwfc, iuwfc, ikk, -1 ) endif ! ! ... e) we compute the becp terms which are used in the rest of ! ... the code ! CALL calbec (npw, vkb, evc, becp1(ik) ) ! ! ... e') we compute the derivative of the becp term with respect to an ! atomic displacement ! DO ipol = 1, 3 aux1=(0.d0,0.d0) DO ibnd = 1, nbnd DO ig = 1, npw aux1(ig,ibnd) = evc(ig,ibnd) * tpiba * ( 0.D0, 1.D0 ) * & ( xk(ipol,ikk) + g(ipol,igk(ig)) ) END DO IF (noncolin) THEN DO ig = 1, npw aux1(ig+npwx,ibnd)=evc(ig+npwx,ibnd)*tpiba*(0.D0,1.D0)*& ( xk(ipol,ikk) + g(ipol,igk(ig)) ) END DO END IF END DO CALL calbec (npw, vkb, aux1, alphap(ipol,ik) ) END DO ! ! !!!!!!!!!!!!!!!!!!!!!!!! ACFDT TEST !!!!!!!!!!!!!!!! IF (acfdt_is_active) THEN ! ACFDT -test always read calculated wcf from non_scf calculation IF(acfdt_num_der) then CALL davcio( evq, lrwfc, iuwfc, ikq, -1 ) ELSE IF ( .NOT. lgamma ) & CALL davcio( evq, lrwfc, iuwfc, ikq, -1 ) ENDIF ELSE ! this is the standard treatment IF ( .NOT. lgamma .and..not. elph_mat )then CALL davcio( evq, lrwfc, iuwfc, ikq, -1 ) ELSEIF(.NOT. lgamma .and. elph_mat) then ! ! I read the wavefunction in real space and fwfft it ! ikqg = kpq(ik) call read_wfc_rspace_and_fwfft( evq , ikqg , lrwfcr , iunwfcwann , npwq , igkq ) ! CALL davcio (evq, lrwfc, iunwfcwann, ikqg, - 1) call calculate_and_apply_phase(ik, ikqg, igqg, & npwq_refolded, g_kpq,xk_gamma, evq, .false.) ENDIF ENDIF !!!!!!!!!!!!!!!!!!!!!!!! END OF ACFDT TEST !!!!!!!!!!!!!!!! ! ! diagonal elements of the unperturbed Hamiltonian, ! needed for preconditioning ! do ig = 1, npwq g2kin (ig) = ( (xk (1,ikq) + g (1, igkq(ig)) ) **2 + & (xk (2,ikq) + g (2, igkq(ig)) ) **2 + & (xk (3,ikq) + g (3, igkq(ig)) ) **2 ) * tpiba2 enddo aux1=(0.d0,0.d0) DO ig = 1, npwq aux1 (ig,1:nbnd_occ(ikk)) = g2kin (ig) * evq (ig, 1:nbnd_occ(ikk)) END DO IF (noncolin) THEN DO ig = 1, npwq aux1 (ig+npwx,1:nbnd_occ(ikk)) = g2kin (ig)* & evq (ig+npwx, 1:nbnd_occ(ikk)) END DO END IF DO ibnd=1,nbnd_occ(ikk) eprec (ibnd,ik) = 1.35d0 * zdotc(npwx*npol,evq(1,ibnd),1,aux1(1,ibnd),1) END DO ! END DO #ifdef __MPI CALL mp_sum ( eprec, intra_pool_comm ) #endif ! DEALLOCATE( aux1 ) ! CALL dvanqq() CALL drho() ! IF ( ( epsil .OR. zue ) .AND. okvan ) THEN CALL compute_qdipol(dpqq) IF (lspinorb) CALL compute_qdipol_so(dpqq, dpqq_so) CALL qdipol_cryst() END IF ! IF ( trans ) CALL dynmat0_new() ! CALL stop_clock( 'phq_init' ) ! RETURN ! END SUBROUTINE phq_init PHonon/PH/phq_setup.f900000644000700200004540000004432112053145632014122 0ustar marsamoscm! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine phq_setup !----------------------------------------------------------------------- ! ! This subroutine prepares several variables which are needed in the ! phonon program: ! 1) computes the total local potential (external+scf) on the smooth ! grid to be used in h_psi and similia ! 2) computes dmuxc 3) with GC if needed ! 4) set the inverse of every matrix invs ! 5) for metals sets the occupied bands ! 6) computes alpha_pv ! 7) computes the variables needed to pass to the pattern representation ! u the patterns ! t the matrices of the small group of q on the pattern basis ! tmq the matrix of the symmetry which sends q -> -q + G ! gi the G associated to each symmetry operation ! gimq the G of the q -> -q+G symmetry ! nsymq the order of the small group of q ! irotmq the index of the q->-q+G symmetry ! nirr the number of irreducible representation ! npert the dimension of each irreducible representation ! nmodes the number of modes ! minus_q true if there is a symmetry sending q -> -q+G ! 8) for testing purposes it sets ubar ! 9) set the variables needed to deal with nlcc ! 10) set the variables needed for the partial computation ! of the dynamical matrix ! ! IMPORTANT NOTE ABOUT SYMMETRIES: ! nrot is the number of sym.ops. of the Bravais lattice ! read from data file, only used in set_default_pw ! nsym is the number of sym.ops. of the crystal symmetry group ! read from data file, should never be changed ! nsymq is the number of sym.ops. of the small group of q ! it is calculated in set_defaults_pw for each q ! The matrices "s" of sym.ops are ordered as follows: ! first the nsymq sym.ops. of the small group of q ! (the ordering is done in subroutine copy_sym in set_defaults_pw), ! followed by the remaining nsym-nsymq sym.ops. of the crystal group, ! followed by the remaining nrot-nsym sym.ops. of the Bravais group ! ! USE kinds, ONLY : DP USE ions_base, ONLY : tau, nat, ntyp => nsp, ityp, amass USE cell_base, ONLY : at, bg USE io_global, ONLY : stdout, ionode USE io_files, ONLY : tmp_dir USE ener, ONLY : ef, ef_up, ef_dw USE klist, ONLY : xk, lgauss, degauss, ngauss, nks, nelec, nelup, & neldw, two_fermi_energies, wk USE ktetra, ONLY : ltetra, tetra USE lsda_mod, ONLY : nspin, lsda, starting_magnetization, isk USE scf, ONLY : v, vrs, vltot, rho, rho_core, kedtau USE fft_base, ONLY : dfftp USE gvect, ONLY : ngm USE gvecs, ONLY : doublegrid USE symm_base, ONLY : nrot, nsym, s, ftau, irt, t_rev, time_reversal, & sname, sr, invs, inverse_s, copy_sym USE uspp_param, ONLY : upf USE spin_orb, ONLY : domag USE constants, ONLY : degspin, pi USE noncollin_module, ONLY : noncolin, m_loc, angle1, angle2, ux, nspin_mag USE wvfct, ONLY : nbnd, et USE nlcc_ph, ONLY : drc, nlcc_any USE eqv, ONLY : dmuxc USE control_ph, ONLY : rec_code, lgamma_gamma, search_sym, start_irr, & last_irr, niter_ph, alpha_mix, all_done, & trans, epsil, lgamma, recover, where_rec, alpha_pv,& nbnd_occ, flmixdpot, reduce_io, rec_code_read, & done_epsil, zeu, done_zeu, current_iq, u_from_file USE el_phon, ONLY : elph USE output, ONLY : fildrho USE modes, ONLY : u, npertx, npert, gi, gimq, nirr, & t, tmq, irotmq, minus_q, invsymq, & nsymq, nmodes, rtau, name_rap_mode, num_rap_mode USE dynmat, ONLY : dyn, dyn_rec, dyn00 USE efield_mod, ONLY : epsilon, zstareu USE qpoint, ONLY : xq USE partial, ONLY : comp_irr, atomo, nat_todo, all_comp, & done_irr USE gamma_gamma, ONLY : has_equivalent, asr, nasr, n_diff_sites, & equiv_atoms, n_equiv_atoms, with_symmetry USE ph_restart, ONLY : ph_writefile, ph_readfile USE control_flags, ONLY : iverbosity, modenum, noinv USE disp, ONLY : comp_irr_iq USE funct, ONLY : dmxc, dmxc_spin, dmxc_nc, dft_is_gradient USE ramanm, ONLY : lraman, elop, ramtns, eloptns, done_lraman, & done_elop USE mp, ONLY : mp_max, mp_min USE mp_global, ONLY : inter_pool_comm, nimage ! USE acfdtest, ONLY : acfdt_is_active, acfdt_num_der implicit none real(DP) :: rhotot, rhoup, rhodw, target, small, fac, xmax, emin, emax ! total charge ! total up charge ! total down charge ! auxiliary variables used ! to set nbnd_occ in the metallic case ! minimum band energy ! maximum band energy real(DP) :: sr_is(3,3,48) integer :: ir, isym, jsym, irot, ik, ibnd, ipol, & mu, nu, imode0, irr, ipert, na, it, nt, is, js, nsym_is, last_irr_eff ! counters real(DP) :: auxdmuxc(4,4) real(DP), allocatable :: wg_up(:,:), wg_dw(:,:) logical :: sym (48), magnetic_sym, is_symmorphic ! the symmetry operations integer, allocatable :: ifat(:) integer :: ierr call start_clock ('phq_setup') ! 0) A few checks ! IF (dft_is_gradient().and.(lraman.or.elop)) call errore('phq_setup', & 'third order derivatives not implemented with GGA', 1) ! ! read the displacement patterns ! IF (u_from_file) THEN CALL ph_readfile('data_u',ierr) IF (ierr /= 0) CALL errore('phq_setup', 'problem with modes file',1) ENDIF ! ! 1) Computes the total local potential (external+scf) on the smooth grid ! !!!!!!!!!!!!!!!!!!!!!!!! ACFDT TEST !!!!!!!!!!!!!!!! IF (acfdt_is_active) THEN ! discard set_vrs for numerical derivatives if (.not.acfdt_num_der) then call set_vrs (vrs, vltot, v%of_r, kedtau, v%kin_r, dfftp%nnr, nspin, doublegrid) end if ELSE call set_vrs (vrs, vltot, v%of_r, kedtau, v%kin_r, dfftp%nnr, nspin, doublegrid) ENDIF !!!!!!!!!!!!!!!!!!!!!!!!END OF ACFDT TEST !!!!!!!!!!!!!!!! ! ! 2) Set non linear core correction stuff ! nlcc_any = ANY ( upf(1:ntyp)%nlcc ) if (nlcc_any) allocate (drc( ngm, ntyp)) ! ! 3) If necessary calculate the local magnetization. This information is ! needed in find_sym ! IF (.not.ALLOCATED(m_loc)) ALLOCATE( m_loc( 3, nat ) ) IF (noncolin.and.domag) THEN DO na = 1, nat ! m_loc(1,na) = starting_magnetization(ityp(na)) * & SIN( angle1(ityp(na)) ) * COS( angle2(ityp(na)) ) m_loc(2,na) = starting_magnetization(ityp(na)) * & SIN( angle1(ityp(na)) ) * SIN( angle2(ityp(na)) ) m_loc(3,na) = starting_magnetization(ityp(na)) * & COS( angle1(ityp(na)) ) END DO ux=0.0_DP if (dft_is_gradient()) call compute_ux(m_loc,ux,nat) ENDIF ! ! 3) Computes the derivative of the xc potential ! dmuxc(:,:,:) = 0.d0 if (lsda) then do ir = 1, dfftp%nnr rhoup = rho%of_r (ir, 1) + 0.5d0 * rho_core (ir) rhodw = rho%of_r (ir, 2) + 0.5d0 * rho_core (ir) call dmxc_spin (rhoup, rhodw, dmuxc(ir,1,1), dmuxc(ir,2,1), & dmuxc(ir,1,2), dmuxc(ir,2,2) ) enddo else IF (noncolin.and.domag) THEN do ir = 1, dfftp%nnr rhotot = rho%of_r (ir, 1) + rho_core (ir) call dmxc_nc (rhotot, rho%of_r(ir,2), rho%of_r(ir,3), rho%of_r(ir,4), auxdmuxc) DO is=1,nspin_mag DO js=1,nspin_mag dmuxc(ir,is,js)=auxdmuxc(is,js) END DO END DO enddo ELSE do ir = 1, dfftp%nnr rhotot = rho%of_r (ir, 1) + rho_core (ir) if (rhotot.gt.1.d-30) dmuxc (ir, 1, 1) = dmxc (rhotot) if (rhotot.lt. - 1.d-30) dmuxc (ir, 1, 1) = - dmxc ( - rhotot) enddo END IF endif ! ! 3.1) Setup all gradient correction stuff ! call setup_dgc ! ! 4) Computes the inverse of each matrix of the crystal symmetry group ! call inverse_s ( ) ! ! 5) Computes the number of occupied bands for each k point ! if (lgauss) then ! ! discard conduction bands such that w0gauss(x,n) < small ! ! hint: ! small = 1.0333492677046d-2 ! corresponds to 2 gaussian sigma ! small = 6.9626525973374d-5 ! corresponds to 3 gaussian sigma ! small = 6.3491173359333d-8 ! corresponds to 4 gaussian sigma ! small = 6.9626525973374d-5 ! ! - appropriate limit for gaussian broadening (used for all ngauss) ! xmax = sqrt ( - log (sqrt (pi) * small) ) ! ! - appropriate limit for Fermi-Dirac ! if (ngauss.eq. - 99) then fac = 1.d0 / sqrt (small) xmax = 2.d0 * log (0.5d0 * (fac + sqrt (fac * fac - 4.d0) ) ) endif target = ef + xmax * degauss do ik = 1, nks do ibnd = 1, nbnd if (et (ibnd, ik) .lt.target) nbnd_occ (ik) = ibnd enddo if (nbnd_occ (ik) .eq.nbnd) WRITE( stdout, '(5x,/,& &"Possibly too few bands at point ", i4,3f10.5)') & ik, (xk (ipol, ik) , ipol = 1, 3) enddo else if (ltetra) then call errore('phq_setup','phonon + tetrahedra not implemented', 1) else if (noncolin) then nbnd_occ = nint (nelec) else IF ( two_fermi_energies ) THEN ! ALLOCATE(wg_up(nbnd,nks)) ALLOCATE(wg_dw(nbnd,nks)) CALL iweights( nks, wk, nbnd, nelup, et, ef_up, wg_up, 1, isk ) CALL iweights( nks, wk, nbnd, neldw, et, ef_dw, wg_dw, 2, isk ) DO ik = 1, nks DO ibnd=1,nbnd IF (isk(ik)==1) THEN IF (wg_up(ibnd,ik) > 0.0_DP) nbnd_occ (ik) = nbnd_occ(ik)+1 ELSE IF (wg_dw(ibnd,ik) > 0.0_DP) nbnd_occ (ik) = nbnd_occ(ik)+1 ENDIF ENDDO ENDDO ! ! the following line to prevent NaN in Ef ! ef = ( ef_up + ef_dw ) / 2.0_dp ! DEALLOCATE(wg_up) DEALLOCATE(wg_dw) ELSE if (lsda) call infomsg('phq_setup', & 'occupation numbers probably wrong') do ik = 1, nks nbnd_occ (ik) = nint (nelec) / degspin enddo ENDIF endif endif ! ! 6) Computes alpha_pv ! emin = et (1, 1) do ik = 1, nks do ibnd = 1, nbnd emin = min (emin, et (ibnd, ik) ) enddo enddo #ifdef __MPI ! find the minimum across pools call mp_min( emin, inter_pool_comm ) #endif if (lgauss) then emax = target alpha_pv = emax - emin else emax = et (1, 1) do ik = 1, nks do ibnd = 1, nbnd_occ(ik) emax = max (emax, et (ibnd, ik) ) enddo enddo #ifdef __MPI ! find the maximum across pools call mp_max( emax, inter_pool_comm ) #endif alpha_pv = 2.d0 * (emax - emin) endif ! avoid zero value for alpha_pv alpha_pv = max (alpha_pv, 1.0d-2) ! ! 7) set all the variables needed to use the pattern representation ! magnetic_sym = noncolin .AND. domag time_reversal = .NOT. noinv .AND. .NOT. magnetic_sym nmodes = 3 * nat ! ! The small group of q may be known. At a given q it is calculated ! by set_nscf, at gamma it coincides with the point group and we ! take nsymq=nsym ! IF (lgamma.AND.modenum==0) THEN nsymq=nsym minus_q=.TRUE. ENDIF ! ! If the code arrives here and nsymq is still 0 the small group of q has ! not been calculated by set_nscf because this is a recover run. ! We recalculate here the small group of q. ! IF (nsymq==0) CALL set_small_group_of_q(nsymq, invsymq, minus_q) IF ( .NOT. time_reversal ) minus_q = .FALSE. ! ! IF (modenum > 0) THEN search_sym=.FALSE. minus_q = .FALSE. ENDIF ! ! allocate and calculate rtau, the bravais lattice vector associated ! to a rotation ! call sgam_ph_new (at, bg, nsym, s, irt, tau, rtau, nat) ! ! and calculate the vectors G associated to the symmetry Sq = q + G ! if minus_q is true calculate also irotmq and the G associated to Sq=-g+G ! CALL set_giq (xq,s,nsymq,nsym,irotmq,minus_q,gi,gimq) is_symmorphic=.NOT.(ANY(ftau(:,1:nsymq) /= 0)) IF (.NOT.is_symmorphic) THEN DO isym=1,nsymq search_sym=( search_sym.and.(abs(gi(1,isym))<1.d-8).and. & (abs(gi(2,isym))<1.d-8).and. & (abs(gi(3,isym))<1.d-8) ) END DO ENDIF num_rap_mode=-1 IF (search_sym) CALL prepare_sym_analysis(nsymq,sr,t_rev,magnetic_sym) IF (.NOT.u_from_file) THEN CALL find_irrep() CALL ph_writefile('data_u',0) ENDIF CALL find_irrep_sym() IF (lgamma_gamma) THEN ALLOCATE(has_equivalent(nat)) ALLOCATE(with_symmetry(3*nat)) ALLOCATE(n_equiv_atoms(nat)) ALLOCATE(equiv_atoms(nat,nat)) CALL find_equiv_sites (nat,nat,nsym,irt,has_equivalent,n_diff_sites, & n_equiv_atoms,equiv_atoms) IF (n_diff_sites .LE. 0 .OR. n_diff_sites .GT. nat) & & CALL errore('phq_setup','problem with n_diff_sites',1) ! ! look if ASR can be exploited to reduce the number of calculations ! we need to locate an independent atom with no equivalent atoms nasr=0 IF (asr.AND.n_diff_sites.GT.1) THEN DO na = 1, n_diff_sites IF (n_equiv_atoms(na).EQ.1 ) THEN nasr = equiv_atoms(na, 1) GO TO 1 END IF END DO 1 CONTINUE END IF END IF if (fildrho.ne.' '.and.ionode) call io_pattern (nat,fildrho,nirr,npert,u,xq,tmp_dir,+1) if (start_irr < 0) call errore('phq_setup', 'wrong start_irr', 1) last_irr_eff=last_irr if (last_irr > nirr.or.last_irr<0) last_irr_eff=nirr ! ! set the alpha_mix parameter ! do it = 2, niter_ph if (alpha_mix (it) .eq.0.d0) alpha_mix (it) = alpha_mix (it - 1) enddo ! ! Set flmixdpot ! if (reduce_io) then flmixdpot = ' ' else flmixdpot = 'mixd' endif ! ! ! 8) Set the ubar ! ! ubar removed on 16/02/2012, used only for debugging ! ! 9) set the variables needed for the partial computation: ! nat_todo, atomo, comp_irr ALLOCATE(ifat(nat)) comp_irr = 0 comp_irr(0)=1 IF (nat_todo==0.AND.modenum==0) THEN ! ! Case 1) The partial computation option is not used, make all ! representation between start_irr and last_irr ! IF (start_irr <= last_irr_eff) comp_irr(start_irr: last_irr_eff) = 1 ! ELSEIF (nat_todo /= 0) THEN ! ! Case 2) Sets the atoms which must be computed: the requested ! atoms and all the symmetry related atoms ! ifat = 0 DO na = 1, nat_todo IF(atomo(na)>nat .or. atomo(na)<1) & CALL errore('phq_setup', 'one of atoms to do (nat_todo) is < 0 or > nat', 1) ifat (atomo (na) ) = 1 DO isym = 1, nsymq ifat (irt (isym, atomo (na) ) ) = 1 ENDDO ENDDO ! ! Find the irreducible representations where the required atoms moves ! imode0 = 0 do irr = 1, nirr do ipert = 1, npert (irr) mu = imode0 + ipert do na = 1, nat if (ifat (na) == 1 .and. comp_irr (irr) == 0) then do ipol = 1, 3 nu = 3 * (na - 1) + ipol if (abs (u (nu, mu) ) > 1.d-6) comp_irr (irr) = 1 enddo endif enddo enddo imode0 = imode0 + npert (irr) enddo ELSEIF (modenum /= 0) THEN comp_irr(modenum)=1 ELSE call errore('phq_setup','nat_todo or nrap wrong',1) ENDIF ! ! The gamma_gamma case needs a different treatment ! if (lgamma_gamma) then with_symmetry=1 comp_irr = 0 comp_irr(0)=1 do na=1,nat if (has_equivalent(na)==0) then do ipol=1,3 comp_irr(3*(na-1)+ipol)=1 with_symmetry(3*(na-1)+ipol)=0 enddo endif enddo if (nasr>0) then do ipol=1,3 comp_irr(3*(nasr-1)+ipol)=0 with_symmetry(3*(nasr-1)+ipol)=0 enddo endif IF (start_irr <= last_irr_eff) THEN DO irr=1,start_irr-1 comp_irr(irr) = 0 ENDDO DO irr=last_irr_eff+1,3*nat comp_irr(irr) = 0 ENDDO ENDIF endif ! ! In this case the number of irreducible representations to compute ! has been done elsewhere ! IF (nimage > 1 ) THEN DO irr=0,nirr comp_irr(irr)=comp_irr_iq(irr,current_iq) ENDDO ENDIF ! ! Compute how many atoms moves and set the list atomo ! ifat = 0 imode0 = 0 DO irr = 1, nirr if (comp_irr (irr) .eq.1) then do ipert = 1, npert (irr) do na = 1, nat do ipol = 1, 3 mu = 3 * (na - 1) + ipol if (abs (u (mu, imode0+ipert) ) > 1.d-12) ifat (na) = 1 enddo enddo enddo endif imode0 = imode0 + npert (irr) ENDDO nat_todo = 0 DO na = 1, nat IF (ifat (na) == 1) THEN nat_todo = nat_todo + 1 atomo (nat_todo) = na ENDIF ENDDO DEALLOCATE(ifat) ! ! Initialize done_irr, find max dimension of the irreps ! all_comp=.true. DO irr=1,nirr IF (comp_irr(irr)==0) all_comp=.false. ENDDO all_comp = all_comp.OR.lgamma_gamma all_done = .FALSE. npertx = 0 done_irr = 0 DO irr = 1, nirr npertx = max (npertx, npert (irr) ) ENDDO ! ! set to zero the variable written on file ! dyn=(0.0_DP,0.0_DP) dyn00=(0.0_DP,0.0_DP) dyn_rec=(0.0_DP,0.0_DP) IF (epsil.and..not.done_epsil) epsilon=0.0_DP IF (zeu.and..not.done_zeu) zstareu=0.0_DP IF (lraman.and..not.done_lraman) ramtns=0.0_DP IF (elop.and..not.done_elop) eloptns=0.0_DP where_rec='phq_setup.' rec_code=-40 CALL ph_writefile('data',0) CALL stop_clock ('phq_setup') RETURN END SUBROUTINE phq_setup PHonon/PH/zstar_eu.f900000644000700200004540000000713712053145632013752 0ustar marsamoscm! ! Copyright (C) 2001-2012 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine zstar_eu !----------------------------------------------------------------------- ! calculate the effective charges Z(E,Us) (E=scf,Us=bare) ! ! epsil =.true. is needed for this calculation to be meaningful ! ! USE kinds, ONLY : DP USE cell_base, ONLY : bg USE ions_base, ONLY : nat, zv, ityp USE io_files, ONLY : iunigk USE klist, ONLY : wk, xk USE symme, ONLY : symtensor USE wvfct, ONLY : npw, npwx, igk USE uspp, ONLY : okvan, vkb use noncollin_module, ONLY : npol USE wavefunctions_module, ONLY: evc USE modes, ONLY : u, nirr, npert USE qpoint, ONLY : npwq, nksq USE eqv, ONLY : dvpsi, dpsi USE efield_mod, ONLY : zstareu0, zstareu USE units_ph, ONLY : iudwf, lrdwf, iuwfc, lrwfc USE control_ph,ONLY : nbnd_occ, done_zeu USE mp_global, ONLY : inter_pool_comm, intra_pool_comm USE mp, ONLY : mp_sum implicit none integer :: ibnd, ipol, jpol, icart, na, nu, mu, imode0, irr, & imode, nrec, mode, ik ! counters real(DP) :: weight complex(DP), external :: zdotc ! scalar product ! call start_clock ('zstar_eu') zstareu0(:,:) = (0.d0,0.d0) zstareu (:,:,:) = 0.d0 if (nksq > 1) rewind (iunigk) do ik = 1, nksq if (nksq > 1) read (iunigk) npw, igk npwq = npw weight = wk (ik) if (nksq > 1) call davcio (evc, lrwfc, iuwfc, ik, - 1) call init_us_2 (npw, igk, xk (1, ik), vkb) imode0 = 0 do irr = 1, nirr do imode = 1, npert (irr) mode = imode+imode0 dvpsi(:,:) = (0.d0, 0.d0) ! ! recalculate DeltaV*psi(ion) for mode nu ! call dvqpsi_us (ik, u (1, mode), .not.okvan) do jpol = 1, 3 nrec = (jpol - 1) * nksq + ik ! ! read dpsi(scf)/dE for electric field in jpol direction ! call davcio (dpsi, lrdwf, iudwf, nrec, - 1) do ibnd = 1, nbnd_occ(ik) zstareu0(jpol,mode)=zstareu0(jpol, mode)-2.d0*weight*& zdotc(npwx*npol,dpsi(1,ibnd),1,dvpsi(1,ibnd),1) enddo enddo enddo imode0 = imode0 + npert (irr) enddo enddo ! ! Now we add the terms which are due to the USPP ! if (okvan) call zstar_eu_us #ifdef __MPI call mp_sum ( zstareu0, intra_pool_comm ) call mp_sum ( zstareu0, inter_pool_comm ) #endif ! ! bring the mode index to cartesian coordinates ! NOTA BENE: the electric field is in crystal axis ! do jpol = 1, 3 do mu = 1, 3 * nat na = (mu - 1) / 3 + 1 icart = mu - 3 * (na - 1) do nu = 1, 3 * nat zstareu (jpol, icart, na) = zstareu (jpol, icart, na) + & CONJG(u (mu, nu) ) * ( zstareu0 (1,nu) * bg(jpol,1) + & zstareu0 (2,nu) * bg(jpol,2) + & zstareu0 (3,nu) * bg(jpol,3) ) enddo enddo enddo ! ! symmetrization ! call symtensor ( nat, zstareu ) ! ! add the diagonal part ! do ipol = 1, 3 do na = 1, nat zstareu (ipol, ipol, na) = zstareu (ipol, ipol, na) + zv (ityp ( na) ) enddo enddo done_zeu=.TRUE. call summarize_zeu() call stop_clock ('zstar_eu') return end subroutine zstar_eu PHonon/PH/allocate_phq.f900000644000700200004540000001056712053145632014553 0ustar marsamoscm! ! Copyright (C) 2001-2003 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine allocate_phq !----------------------------------------------------------------------- ! ! dynamical allocation of arrays: quantities needed for the linear ! response problem ! USE kinds, only : DP USE ions_base, ONLY : nat, ntyp => nsp USE klist, only : nks USE wvfct, ONLY : nbnd, igk, npwx USE gvect, ONLY : ngm USE lsda_mod, ONLY : nspin USE noncollin_module, ONLY : noncolin, npol, nspin_mag USE fft_base, ONLY : dfftp USE wavefunctions_module, ONLY: evc USE spin_orb, ONLY : lspinorb USE becmod, ONLY: bec_type, becp, allocate_bec_type USE uspp, ONLY: okvan, nkb USE paw_variables, ONLY : okpaw USE uspp_param, ONLY: nhm USE ramanm, ONLY: ramtns, lraman USE qpoint, ONLY : nksq, eigqts, igkq USE phus, ONLY : int1, int1_nc, int2, int2_so, int3, int3_nc, int3_paw, & int4, int4_nc, int5, int5_so, becsumort, dpqq, & dpqq_so, alphasum, alphasum_nc, becsum_nc, & becp1, alphap USE efield_mod, ONLY : zstareu, zstareu0, zstarue0, zstarue0_rec, zstarue USE eqv, ONLY : dpsi, evq, vlocq, dmuxc, dvpsi, eprec USE units_ph, ONLY : this_pcxpsi_is_on_file, this_dvkb3_is_on_file USE dynmat, ONLY : dyn00, dyn, dyn_rec, w2 USE modes, ONLY : u, rtau, npert, name_rap_mode, num_rap_mode USE control_ph, ONLY : lgamma USE el_phon, ONLY : el_ph_mat, elph implicit none INTEGER :: ik, ipol ! ! allocate space for the quantities needed in the phonon program ! if (lgamma) then ! ! q=0 : evq and igkq are pointers to evc and igk ! evq => evc igkq => igk else ! ! q!=0 : evq, igkq are allocated and calculated at point k+q ! allocate (evq ( npwx*npol , nbnd)) allocate (igkq ( npwx)) endif ! allocate (dvpsi ( npwx*npol , nbnd)) allocate ( dpsi ( npwx*npol , nbnd)) ! allocate (vlocq ( ngm , ntyp)) allocate (dmuxc ( dfftp%nnr , nspin_mag , nspin_mag)) allocate (eprec ( nbnd, nksq) ) ! allocate (eigqts ( nat)) allocate (rtau ( 3, 48, nat)) allocate (u ( 3 * nat, 3 * nat)) allocate (dyn ( 3 * nat, 3 * nat)) allocate (dyn_rec ( 3 * nat, 3 * nat)) allocate (dyn00 ( 3 * nat, 3 * nat)) allocate (w2 ( 3 * nat)) allocate (name_rap_mode( 3 * nat)) allocate (num_rap_mode( 3 * nat )) allocate (npert ( 3 * nat)) allocate (zstareu (3, 3, nat)) allocate (zstareu0 (3, 3 * nat)) allocate (zstarue (3 , nat, 3)) allocate (zstarue0 (3 * nat, 3)) allocate (zstarue0_rec (3 * nat, 3)) name_rap_mode=' ' zstarue=0.0_DP zstareu0=(0.0_DP,0.0_DP) zstarue0=(0.0_DP,0.0_DP) zstarue0_rec=(0.0_DP,0.0_DP) if (okvan) then allocate (int1 ( nhm, nhm, 3, nat, nspin_mag)) allocate (int2 ( nhm , nhm , 3 , nat , nat)) if (okpaw) then allocate (becsumort ( nhm*(nhm+1)/2 , nat , nspin, 3*nat)) endif allocate (int4 ( nhm * (nhm + 1)/2, 3 , 3 , nat, nspin_mag)) allocate (int5 ( nhm * (nhm + 1)/2 , 3 , 3 , nat , nat)) allocate (dpqq( nhm, nhm, 3, ntyp)) IF (noncolin) THEN ALLOCATE(int1_nc( nhm, nhm, 3, nat, nspin)) ALLOCATE(int4_nc( nhm, nhm, 3, 3, nat, nspin)) ALLOCATE(becsum_nc( nhm*(nhm+1)/2, nat, npol, npol)) ALLOCATE(alphasum_nc( nhm*(nhm+1)/2, 3, nat, npol, npol)) IF (lspinorb) THEN ALLOCATE(int2_so( nhm, nhm, 3, nat , nat, nspin)) ALLOCATE(int5_so( nhm, nhm, 3, 3, nat , nat, nspin)) allocate(dpqq_so( nhm, nhm, nspin, 3, ntyp)) END IF END IF allocate (alphasum ( nhm * (nhm + 1)/2 , 3 , nat , nspin_mag)) allocate (this_dvkb3_is_on_file(nksq)) this_dvkb3_is_on_file(:)=.false. endif allocate (this_pcxpsi_is_on_file(nksq,3)) this_pcxpsi_is_on_file(:,:)=.false. ALLOCATE (becp1(nksq)) ALLOCATE (alphap(3,nksq)) DO ik=1,nksq call allocate_bec_type ( nkb, nbnd, becp1(ik) ) DO ipol=1,3 call allocate_bec_type ( nkb, nbnd, alphap(ipol,ik) ) ENDDO END DO CALL allocate_bec_type ( nkb, nbnd, becp ) if (elph) allocate (el_ph_mat( nbnd, nbnd, nksq, 3*nat)) allocate ( ramtns (3, 3, 3, nat) ) return end subroutine allocate_phq PHonon/PH/dyndia.f900000644000700200004540000000676412053145632013373 0ustar marsamoscm! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine dyndia (xq, nmodes, nat, ntyp, ityp, amass, iudyn, dyn, w2) !----------------------------------------------------------------------- ! ! This routine diagonalizes the dynamical matrix and returns ! displacement patterns in "dyn". The frequencies are written ! on output from this routine. ! ! USE kinds, only : DP USE io_global, ONLY : stdout USE constants, ONLY : amu_ry, RY_TO_THZ, RY_TO_CMM1 USE io_dyn_mat, ONLY : write_dyn_mat_tail USE control_ph, ONLY : xmldyn implicit none ! ! first the dummy variables ! integer :: nmodes, nat, ntyp, ityp (nat), iudyn ! input: the total number of modes ! input: the number of atoms ! input: the number of types ! input: the types of atoms ! input: the unit with the dynamical matrix real(DP) :: xq (3), amass (ntyp), w2 (3 * nat) ! input: q vector ! input: the masses ! output: the frequencies squared complex(DP) :: dyn (3 * nat, nmodes) ! input: the dynamical matrix ! ! here the local variables ! integer :: nta, ntb, nu_i, nu_j, mu, na, nb, i ! counters real(DP) :: w1, unorm ! the frequency ! norm of u complex(DP) :: z (3 * nat, 3 * nat) ! the eigenvectors ! ! fill the second half of the matrix (imposing hermiticity !) ! do nu_i = 1, nmodes do nu_j = 1, nu_i dyn (nu_i, nu_j) = 0.5d0 * (dyn (nu_i, nu_j) + & CONJG(dyn (nu_j, nu_i) ) ) dyn (nu_j, nu_i) = CONJG(dyn (nu_i, nu_j) ) enddo enddo ! ! divide the dynamical matrix by the masses (beware: amass is in amu) ! do nu_i = 1, nmodes na = (nu_i - 1) / 3 + 1 nta = ityp (na) do nu_j = 1, nmodes nb = (nu_j - 1) / 3 + 1 ntb = ityp (nb) dyn (nu_i, nu_j) = dyn (nu_i, nu_j) / sqrt (amass (nta)*amass (ntb)) & / amu_ry enddo enddo ! ! solve the eigenvalue problem ! call cdiagh (nmodes, dyn, 3 * nat, w2, z) ! ! Writes on output the displacements and the normalized frequencies. ! WRITE( stdout, 9000) (xq (i), i = 1, 3) if (iudyn /= 0) write (iudyn, 9000) (xq (i), i = 1, 3) 9000 format(/,5x,'Diagonalizing the dynamical matrix', & & //,5x,'q = ( ',3f14.9,' ) ',//,1x,74('*')) dyn (:,:) = (0.d0, 0.d0) do nu_i = 1, nmodes w1 = sqrt (abs (w2 (nu_i) ) ) if (w2 (nu_i) < 0.d0) w1 = - w1 WRITE( stdout, 9010) nu_i, w1 * RY_TO_THZ, w1 * RY_TO_CMM1 if (iudyn /= 0) write (iudyn, 9010) nu_i, w1 * RY_TO_THZ, w1 * RY_TO_CMM1 9010 format (5x,'omega(',i2,') =',f15.6,' [THz] =',f15.6,' [cm-1]') ! ! write displacements onto matrix dyn ! unorm = 0.d0 do mu = 1, 3 * nat na = (mu - 1) / 3 + 1 dyn (mu, nu_i) = z (mu, nu_i) / sqrt (amu_ry * amass (ityp (na) ) ) unorm = unorm + dyn (mu, nu_i) * CONJG(dyn (mu, nu_i) ) enddo if (iudyn /= 0) then write (iudyn, '(" (",6f10.6," ) ")') & (dyn (mu, nu_i) / sqrt (unorm) , mu = 1, 3 * nat) else z(:,nu_i)=dyn (:, nu_i) / sqrt (unorm) endif enddo WRITE( stdout, '(1x,74("*"))') if (iudyn /= 0) write (iudyn, '(1x,74("*"))') IF (xmldyn) CALL write_dyn_mat_tail(nat, w2, z) return end subroutine dyndia PHonon/PH/commutator_Hx_psi.f900000644000700200004540000001727712053145632015630 0ustar marsamoscm! ! Copyright (C) 2009 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !---------------------------------------------------------------------- subroutine commutator_Hx_psi (ik, nbnd_occ, becp1, becp2, ipol, dpsi, dvpsi) !---------------------------------------------------------------------- ! ! On output: dvpsi contains [H,x_ipol] | psi_ik > in crystal axis ! (projected on at(*,ipol) ) ! ! vkb,evc,igk must be properly set for the appropriate k-point ! in addition becp1 must be set equal to becp1 = ! as it is done in PH/phq_init.f90 for the k-point ik ! NB: here the last index of becp1 is missing, hence it refers ! to a single k-point ! ! CALL calbec (npw, vkb, evc, becp1(:,:) ) ! USE kinds, ONLY : DP USE cell_base, ONLY : tpiba, at USE ions_base, ONLY : nat, ityp, ntyp => nsp USE io_global, ONLY : stdout USE klist, ONLY : xk USE gvect, ONLY : g USE wvfct, ONLY : npw, npwx, nbnd, igk, g2kin, et USE wavefunctions_module, ONLY: evc USE lsda_mod, ONLY : nspin USE noncollin_module,ONLY : noncolin, npol USE becmod, ONLY : becp, bec_type, calbec USE uspp, ONLY : nkb, vkb USE uspp_param, ONLY : nh, nhm USE control_flags, ONLY : gamma_only implicit none COMPLEX(DP), INTENT(OUT) :: dpsi(npwx*npol,nbnd), dvpsi(npwx*npol,nbnd) TYPE(bec_type), INTENT(IN) :: becp1 ! dimensions ( nkb, nbnd ) TYPE(bec_type), INTENT(INOUT) :: becp2 ! dimensions ( nkb, nbnd ) ! INTEGER, INTENT(IN) :: ik, nbnd_occ, ipol ! ! Local variables ! integer :: ig, na, ibnd, jbnd, ikb, jkb, nt, lter, ih, jh, ijkb0, & nrec, is, js, ijs ! counters real(DP), allocatable :: gk (:,:) ! the derivative of |k+G| complex(DP), allocatable :: ps2(:,:,:), dvkb (:,:), dvkb1 (:,:), & work (:,:), psc(:,:,:,:), aux(:), deff_nc(:,:,:,:) REAL(DP), allocatable :: deff(:,:,:) ! CALL start_clock ('commutator_Hx_psi') dpsi=(0.d0, 0.d0) dvpsi=(0.d0, 0.d0) ! allocate (aux ( npwx*npol )) allocate (gk ( 3, npwx)) do ig = 1, npw gk (1:3, ig) = (xk (1:3, ik) + g (1:3, igk (ig) ) ) * tpiba g2kin (ig) = SUM(gk (1:3, ig) **2 ) enddo ! ! this is the kinetic contribution to [H,x]: -2i (k+G)_ipol * psi ! do ibnd = 1, nbnd_occ do ig = 1, npw dpsi(ig,ibnd) = SUM(at(1:3,ipol)*gk(1:3,ig))*(0.d0,-2.d0)*evc (ig,ibnd) enddo IF (noncolin) THEN do ig = 1, npw dpsi (ig+npwx, ibnd) = (at(1, ipol) * gk(1, ig) + & at(2, ipol) * gk(2, ig) + & at(3, ipol) * gk(3, ig) ) & *(0.d0,-2.d0)*evc (ig+npwx, ibnd) end do END IF enddo ! ! Uncomment this goto and the continue below to calculate ! the matrix elements of p without the commutator with the ! nonlocal potential. ! ! goto 111 ! ! and this is the contribution from nonlocal pseudopotentials ! if (nkb == 0) go to 111 ! allocate (work ( npwx, nkb) ) IF (noncolin) THEN allocate (deff_nc (nhm, nhm, nat, nspin)) ELSE allocate (deff (nhm, nhm, nat )) END IF allocate (dvkb (npwx, nkb), dvkb1(npwx, nkb)) dvkb (:,:) = (0.d0, 0.d0) dvkb1(:,:) = (0.d0, 0.d0) call gen_us_dj (ik, dvkb) call gen_us_dy (ik, at (1, ipol), dvkb1) do ig = 1, npw if (g2kin (ig) < 1.0d-10) then gk (1, ig) = 0.d0 gk (2, ig) = 0.d0 gk (3, ig) = 0.d0 else gk (1, ig) = gk (1, ig) / sqrt (g2kin (ig) ) gk (2, ig) = gk (2, ig) / sqrt (g2kin (ig) ) gk (3, ig) = gk (3, ig) / sqrt (g2kin (ig) ) endif enddo jkb = 0 work=(0.d0,0.d0) do nt = 1, ntyp do na = 1, nat if (nt == ityp (na)) then do ikb = 1, nh (nt) jkb = jkb + 1 do ig = 1, npw work (ig,jkb) = dvkb1 (ig, jkb) + dvkb (ig, jkb) * & (at (1, ipol) * gk (1, ig) + & at (2, ipol) * gk (2, ig) + & at (3, ipol) * gk (3, ig) ) enddo enddo endif enddo enddo deallocate (gk) ! In the case of gamma point systems becp2 is real ! so we have to include a factor of i before calling ! calbec otherwise we would be stuck with the wrong component ! of becp2 later on. IF (gamma_only) work=(0.0_DP,1.0_DP)*work CALL calbec (npw, work, evc, becp2) IF (noncolin) THEN allocate (psc ( nkb, npol, nbnd, 2)) psc=(0.d0,0.d0) ELSE allocate (ps2 ( nkb, nbnd, 2)) ps2=(0.d0,0.d0) END IF DO ibnd = 1, nbnd_occ IF (noncolin) THEN CALL compute_deff_nc(deff_nc,et(ibnd,ik)) ELSE CALL compute_deff(deff,et(ibnd,ik)) ENDIF ijkb0 = 0 do nt = 1, ntyp do na = 1, nat if (nt == ityp (na)) then do ih = 1, nh (nt) ikb = ijkb0 + ih do jh = 1, nh (nt) jkb = ijkb0 + jh IF (noncolin) THEN ijs=0 DO is=1, npol DO js = 1, npol ijs=ijs+1 psc(ikb,is,ibnd,1)=psc(ikb,is,ibnd,1)+ & (0.d0,-1.d0)* & becp2%nc(jkb,js,ibnd)*deff_nc(ih,jh,na,ijs) psc(ikb,is,ibnd,2)=psc(ikb,is,ibnd,2)+ & (0.d0,-1.d0)* & becp1%nc(jkb,js,ibnd)*deff_nc(ih,jh,na,ijs) END DO END DO ELSEIF (gamma_only) THEN ! Note the different prefactors due to the factor ! of i introduced to work(:,:), as becp[1,2] are ! real. ps2(ikb,ibnd,1) = ps2(ikb,ibnd,1) + becp2%r(jkb,ibnd) * & (1.0d0, 0.0d0)*deff(ih,jh,na) ps2(ikb,ibnd,2) = ps2(ikb,ibnd,2) + becp1%r(jkb,ibnd)* & (-1.0d0, 0.0d0)*deff(ih,jh,na) ELSE ps2(ikb,ibnd,1) = ps2(ikb,ibnd,1) + becp2%k(jkb,ibnd) * & (0.0d0,-1.0d0)*deff(ih,jh,na) ps2(ikb,ibnd,2) = ps2(ikb,ibnd,2) + becp1%k(jkb,ibnd)* & (0.0d0,-1.0d0)*deff(ih,jh,na) END IF enddo enddo ijkb0=ijkb0+nh(nt) end if enddo ! na end do ! nt end do ! nbnd if (ikb /= nkb .OR. jkb /= nkb) call errore ('commutator_Hx_psi', 'unexpected error',1) IF (noncolin) THEN CALL zgemm( 'N', 'N', npw, nbnd_occ*npol, nkb, & (1.d0,0.d0), vkb(1,1), npwx, psc(1,1,1,1), nkb, (1.d0,0.d0), & dpsi, npwx ) CALL zgemm( 'N', 'N', npw, nbnd_occ*npol, nkb, & (1.d0,0.d0),work(1,1), npwx, psc(1,1,1,2), nkb, (1.d0,0.d0), & dpsi, npwx ) ELSE CALL zgemm( 'N', 'N', npw, nbnd_occ, nkb, & (1.d0,0.d0), vkb(1,1), npwx, ps2(1,1,1), nkb, (1.d0,0.d0), & dpsi(1,1), npwx ) CALL zgemm( 'N', 'N', npw, nbnd_occ, nkb, & (1.d0,0.d0),work(1,1), npwx, ps2(1,1,2), nkb, (1.d0,0.d0), & dpsi(1,1), npwx ) ENDIF IF (noncolin) THEN deallocate (psc) deallocate (deff_nc) ELSE deallocate (ps2) deallocate (deff) END IF deallocate (work) 111 continue IF (nkb > 0) THEN deallocate (dvkb1, dvkb) END IF deallocate (aux) call stop_clock ('commutator_Hx_psi') return end subroutine commutator_Hx_psi PHonon/PH/save_ph_input.f900000644000700200004540000000362312053145632014756 0ustar marsamoscm! ! Copyright (C) 2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !---------------------------------------------------------------------------- MODULE save_ph !---------------------------------------------------------------------------- ! ! ... this module contains methods to read and write data saved by the ! phonon code to restart smoothly ! ! USE kinds, ONLY : DP ! IMPLICIT NONE ! SAVE ! PRIVATE ! PUBLIC :: save_ph_input_variables, restore_ph_input_variables, & clean_input_variables ! INTEGER, PRIVATE :: nat_todo_save INTEGER, ALLOCATABLE, PRIVATE :: atomo_save(:) CHARACTER(LEN=256), PUBLIC :: tmp_dir_save ! ! CONTAINS ! !------------------------------------------------------------------------ SUBROUTINE save_ph_input_variables() !------------------------------------------------------------------------ ! USE ions_base, ONLY : nat USE partial, ONLY : atomo, nat_todo ! IMPLICIT NONE ! ALLOCATE(atomo_save(nat)) nat_todo_save=nat_todo atomo_save=atomo RETURN END SUBROUTINE save_ph_input_variables ! SUBROUTINE restore_ph_input_variables( ) !------------------------------------------------------------------------ ! USE io_files, ONLY : tmp_dir USE ions_base, ONLY : nat USE partial, ONLY : atomo, nat_todo ! IMPLICIT NONE ! nat_todo=nat_todo_save atomo=atomo_save tmp_dir=tmp_dir_save RETURN END SUBROUTINE restore_ph_input_variables SUBROUTINE clean_input_variables() IMPLICIT NONE DEALLOCATE(atomo_save) RETURN END SUBROUTINE clean_input_variables ! END MODULE save_ph PHonon/PH/symm.f900000644000700200004540000000640312053145632013076 0ustar marsamoscm! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine symm(phi, u, xq, s, isym, rtau, irt, at, bg, nat) !----------------------------------------------------------------------- ! ! This routine symmetrizes the matrix of electron-phonon coefficients ! written in the basis of the modes ! USE kinds, ONLY: DP USE constants, ONLY: tpi ! implicit none integer, intent (in) :: nat, s (3,3,48), irt (48, nat), isym ! input: the number of atoms ! input: the symmetry matrices ! input: the rotated of each atom ! input: the small group of q real(DP), intent (in) :: xq (3), rtau (3, 48, nat), at (3, 3), bg (3, 3) ! input: the coordinates of q ! input: the R associated at each r ! input: direct lattice vectors ! input: reciprocal lattice vectors complex(DP), intent(in) :: u(3*nat,3*nat) ! input: patterns complex(DP), intent(inout) :: phi(3*nat,3*nat) ! input: matrix to be symmetrized , output: symmetrized matrix integer :: i, j, icart, jcart, na, nb, mu, nu, sna, snb, & ipol, jpol, lpol, kpol ! counters real(DP) :: arg ! complex(DP) :: fase, work, phi1(3,3,nat,nat), phi2(3,3,nat,nat) ! workspace ! ! First we transform to cartesian coordinates ! do i = 1, 3 * nat na = (i - 1) / 3 + 1 icart = i - 3 * (na - 1) do j = 1, 3 * nat nb = (j - 1) / 3 + 1 jcart = j - 3 * (nb - 1) work = (0.d0, 0.d0) do mu = 1, 3 * nat do nu = 1, 3 * nat work = work + u(i,mu) * phi(mu,nu) * conjg(u(j,nu)) enddo enddo phi1(icart,jcart,na,nb) = work enddo enddo ! ! Then we transform to crystal axis ! do na = 1, nat do nb = 1, nat call trntnsc (phi1(1,1,na,nb), at, bg, - 1) enddo enddo ! ! And we symmetrize in this basis ! do na = 1, nat do nb = 1, nat sna = irt (isym, na) snb = irt (isym, nb) arg = 0.d0 do ipol = 1, 3 arg = arg + (xq(ipol)*(rtau(ipol,isym,na) - rtau(ipol,isym,nb))) enddo arg = arg * tpi fase = CMPLX(DCOS (arg), DSIN (arg) ,kind=DP) do ipol = 1, 3 do jpol = 1, 3 phi2(ipol,jpol,na,nb) = (0.0d0,0.0d0) do kpol = 1, 3 do lpol = 1, 3 phi2(ipol,jpol,na,nb) = phi2(ipol,jpol,na,nb) + & s(ipol,kpol,isym) * s(jpol,lpol,isym) * & phi1(kpol,lpol,sna,snb) * fase enddo enddo enddo enddo enddo enddo ! ! Back to cartesian coordinates ! do na = 1, nat do nb = 1, nat call trntnsc (phi2 (1, 1, na, nb), at, bg, + 1) enddo enddo ! ! rewrite as an array with dimensions 3nat x 3nat ! do i = 1, 3 * nat na = (i - 1) / 3 + 1 icart = i - 3 * (na - 1) do j = 1, 3 * nat nb = (j - 1) / 3 + 1 jcart = j - 3 * (nb - 1) phi (i, j) = phi2 (icart, jcart, na, nb) enddo enddo ! return end subroutine symm PHonon/PH/dynmat_us.f900000644000700200004540000002407012053145632014114 0ustar marsamoscm! ! Copyright (C) 2001-2007 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !---------------------------------------------------------------------- SUBROUTINE dynmat_us() !----------------------------------------------------------------------- ! ! This routine calculates the electronic term: ! of the dynamical matrix. Eq. B32 of PRB 64, 235118 (2001) is calculated ! here. Eqs. B33 and B34 in addusdynmat. ! USE kinds, ONLY : DP USE constants, ONLY : tpi USE ions_base, ONLY : nat, ityp, ntyp => nsp, tau USE uspp, ONLY : nkb, vkb USE scf, ONLY : rho USE fft_base, ONLY : dfftp USE fft_interfaces, ONLY : fwfft USE gvect, ONLY : g, ngm, nl, igtongl USE wvfct, ONLY : npw, npwx, nbnd, igk, wg, et USE lsda_mod, ONLY : lsda, current_spin, isk, nspin USE vlocal, ONLY : vloc USE klist, ONLY : xk USE wavefunctions_module, ONLY : evc USE cell_base, ONLY : omega, tpiba2 USE io_files, ONLY : iunigk USE uspp_param, ONLY : nh, nhm USE noncollin_module, ONLY : noncolin, npol, nspin_lsda USE spin_orb, ONLY : lspinorb USE becmod, ONLY : calbec, bec_type, allocate_bec_type, & deallocate_bec_type, beccopy USE qpoint, ONLY : npwq, nksq, igkq, ikks USE modes, ONLY : u USE dynmat, ONLY : dyn USE phus, ONLY : becp1, alphap USE control_ph, ONLY : nbnd_occ, lgamma USE units_ph, ONLY : iuwfc, lrwfc USE io_global, ONLY : stdout USE mp_global, ONLY : my_pool_id, inter_pool_comm, intra_pool_comm USE mp, ONLY : mp_sum IMPLICIT NONE INTEGER :: icart, jcart, na_icart, na_jcart, na, ng, nt, ik, & ig, is, ibnd, nu_i, nu_j, ijkb0, ikb, jkb, ih, jh, ikk, & js, ijs ! counters ! ikk: record position of wfc at k REAL(DP) :: gtau, fac, wgg ! the product G*\tau_s ! auxiliary variable ! the true weight of a K point COMPLEX(DP) :: work, dynwrk (3 * nat, 3 * nat), fact ! work space TYPE (bec_type) :: gammap(3,3) COMPLEX(DP), ALLOCATABLE :: rhog (:), aux1 (:,:), work1 (:), & work2 (:), deff_nc(:,:,:,:) REAL(DP), ALLOCATABLE :: deff(:,:,:) ! fourier transform of rho ! the second derivative of the beta ! work space CALL start_clock ('dynmat_us') ALLOCATE (rhog ( dfftp%nnr)) ALLOCATE (work1 ( npwx)) ALLOCATE (work2 ( npwx)) ALLOCATE (aux1 ( npwx*npol , nbnd)) IF (noncolin) THEN ALLOCATE (deff_nc( nhm, nhm, nat, nspin )) ELSE ALLOCATE (deff(nhm, nhm, nat )) END IF DO icart=1,3 DO jcart=1,3 CALL allocate_bec_type(nkb,nbnd, gammap(icart,jcart)) ENDDO ENDDO dynwrk (:,:) = (0.d0, 0.0d0) ! ! We first compute the part of the dynamical matrix due to the local ! potential ! ... only the first pool does the calculation (no sum over k needed) IF ( my_pool_id /= 0 ) GOTO 100 ! rhog (:) = (0.d0, 0.d0) DO is = 1, nspin_lsda rhog (:) = rhog (:) + CMPLX(rho%of_r(:, is), 0.d0,kind=DP) ENDDO CALL fwfft ('Dense', rhog, dfftp) ! ! there is a delta ss' ! DO na = 1, nat DO icart = 1, 3 na_icart = 3 * (na - 1) + icart DO jcart = 1, 3 na_jcart = 3 * (na - 1) + jcart DO ng = 1, ngm gtau = tpi * (g (1, ng) * tau (1, na) + & g (2, ng) * tau (2, na) + & g (3, ng) * tau (3, na) ) fac = omega * vloc (igtongl (ng), ityp (na) ) * tpiba2 * & ( DBLE (rhog (nl (ng) ) ) * COS (gtau) - & AIMAG (rhog (nl (ng) ) ) * SIN (gtau) ) dynwrk (na_icart, na_jcart) = dynwrk (na_icart, na_jcart) - & fac * g (icart, ng) * g (jcart, ng) ENDDO ENDDO ENDDO ENDDO CALL mp_sum (dynwrk, intra_pool_comm) ! ! each pool contributes to next term ! 100 CONTINUE ! ! Here we compute the nonlocal Ultra-soft contribution ! IF (nksq > 1) REWIND (unit = iunigk) DO ik = 1, nksq ikk = ikks(ik) IF (lsda) current_spin = isk (ikk) IF (nksq > 1) READ (iunigk) npw, igk ! npwq and igkq are not actually used IF (nksq >1 .AND. .NOT.lgamma) READ (iunigk) npwq, igkq IF (nksq > 1) CALL davcio (evc, lrwfc, iuwfc, ikk, - 1) CALL init_us_2 (npw, igk, xk (1, ikk), vkb) ! ! We first prepare the gamma terms, which are the second derivatives ! becp terms. ! DO icart = 1, 3 DO jcart = 1, icart aux1=(0.d0,0.d0) DO ibnd = 1, nbnd DO ig = 1, npw aux1 (ig, ibnd) = - evc (ig, ibnd) * tpiba2 * & (xk (icart, ikk) + g (icart, igk (ig) ) ) * & (xk (jcart, ikk) + g (jcart, igk (ig) ) ) ENDDO IF (noncolin) THEN DO ig = 1, npw aux1 (ig+npwx, ibnd) = - evc (ig+npwx, ibnd) * tpiba2 * & (xk (icart, ikk) + g (icart, igk (ig) ) ) * & (xk (jcart, ikk) + g (jcart, igk (ig) ) ) ENDDO END IF ENDDO CALL calbec ( npw, vkb, aux1, gammap(icart,jcart) ) IF (jcart < icart) & CALL beccopy (gammap(icart,jcart),gammap(jcart,icart), nkb, nbnd) ENDDO ENDDO ! ! And then compute the contribution from the US pseudopotential ! which is similar to the KB one ! DO ibnd = 1, nbnd_occ (ikk) wgg = wg (ibnd, ikk) IF (noncolin) THEN CALL compute_deff_nc(deff_nc,et(ibnd,ikk)) ELSE CALL compute_deff(deff,et(ibnd,ikk)) ENDIF ijkb0 = 0 DO nt = 1, ntyp DO na = 1, nat IF (ityp (na) == nt) THEN DO icart = 1, 3 na_icart = 3 * (na - 1) + icart DO jcart = 1, 3 na_jcart = 3 * (na - 1) + jcart DO ih = 1, nh (nt) ikb = ijkb0 + ih DO jh = 1, nh (nt) jkb = ijkb0 + jh IF (noncolin) THEN ijs=0 DO is=1,npol DO js=1,npol ijs=ijs+1 dynwrk(na_icart,na_jcart) = & dynwrk(na_icart,na_jcart) + & wgg* deff_nc(ih,jh,na,ijs) * & (CONJG(gammap(icart,jcart)%nc(ikb,is,ibnd))*& becp1(ik)%nc (jkb, js, ibnd) + & CONJG(becp1(ik)%nc(ikb, is, ibnd) ) * & gammap(icart,jcart)%nc(jkb, js, ibnd) + & CONJG(alphap(icart,ik)%nc(ikb,is,ibnd))* & alphap(jcart,ik)%nc(jkb, js, ibnd) + & CONJG(alphap(jcart,ik)%nc(ikb,is,ibnd))*& alphap(icart,ik)%nc(jkb, js, ibnd) ) END DO END DO ELSE dynwrk(na_icart,na_jcart) = & dynwrk(na_icart,na_jcart) + & deff (ih, jh, na)* wgg * & (CONJG(gammap(icart,jcart)%k(ikb,ibnd)) *& becp1(ik)%k (jkb, ibnd) + & CONJG (becp1(ik)%k (ikb, ibnd) ) * & gammap(icart,jcart)%k(jkb,ibnd) + & CONJG (alphap(icart,ik)%k(ikb, ibnd) ) * & alphap(jcart,ik)%k(jkb, ibnd) + & CONJG (alphap(jcart,ik)%k(ikb, ibnd) ) * & alphap(icart,ik)%k(jkb, ibnd) ) END IF ENDDO ENDDO ENDDO ENDDO ijkb0 = ijkb0 + nh (nt) ENDIF ENDDO ENDDO ENDDO ENDDO ! ! For true US pseudopotentials there is an additional term in the second ! derivative which is due to the change of the self consistent D part ! when the atom moves. We compute these terms in an additional routine ! CALL addusdynmat (dynwrk) ! CALL mp_sum ( dynwrk, inter_pool_comm ) ! ! do na = 1,nat ! do nb = 1,nat ! WRITE( stdout, '(2i3)') na,nb ! do icart = 1,3 ! na_icart = 3*(na-1)+icart ! WRITE( stdout,'(6f13.8)') & ! (dynwrk(na_icart,3*(nb-1)+jcart), jcart=1,3) ! end do ! end do ! end do ! call stop_ph(.false.) ! ! We rotate the dynamical matrix on the basis of patterns ! DO nu_i = 1, 3 * nat DO nu_j = 1, 3 * nat work = (0.0d0, 0.0d0) DO na_jcart = 1, 3 * nat DO na_icart = 1, 3 * nat work = work + CONJG (u (na_icart, nu_i) ) * & dynwrk (na_icart, na_jcart) * & u (na_jcart, nu_j) ENDDO ENDDO dyn (nu_i, nu_j) = dyn (nu_i, nu_j) + work ENDDO ENDDO IF (noncolin) THEN DEALLOCATE (deff_nc) ELSE DEALLOCATE (deff) END IF DO icart=1,3 DO jcart=1,3 CALL deallocate_bec_type(gammap(icart,jcart)) ENDDO ENDDO DEALLOCATE (aux1) DEALLOCATE (work2) DEALLOCATE (work1) DEALLOCATE (rhog) CALL stop_clock ('dynmat_us') RETURN END SUBROUTINE dynmat_us PHonon/PH/mode_group.f900000644000700200004540000000730212053145632014250 0ustar marsamoscm! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine mode_group & (modenum, xq, at, bg, nat, nrot, s, irt, minus_q, rtau, sym) !----------------------------------------------------------------------- ! ! This routine selects, among the symmetry matrices of the point group ! of a crystal, the symmetry operations which leave a given mode unchang ! For the moment it assume that the mode modenum displaces the atom ! modenum/3 in the direction mod(modenum,3)+1 ! USE kinds, ONLY : DP USE constants, ONLY : tpi implicit none integer, intent(in) :: nat, s (3, 3, 48), irt (48, nat), nrot, modenum ! nat : the number of atoms of the system ! s : the symmetry matrices ! irt : the rotated atom ! nrot: number of symmetry operations ! modenum: which displacement pattern real(DP), intent(in) :: xq (3), rtau (3, 48, nat), bg (3, 3), at (3, 3) ! xq : the q point ! rtau: the translations of each atom ! bg : the reciprocal lattice vectors ! at : the direct lattice vectors logical, intent(in) :: minus_q ! if true Sq=>-q+G symmetry is used logical, intent(inout) :: sym (48) ! on input: .true. if symm. op. has to be tested ! on output: .true. if symm. op. does not change mode modenum ! integer :: isym, nas, ipols, na, sna, ipol, jpol ! counters real(DP) :: arg ! auxiliary complex(DP), allocatable :: u (:,:) ! the original pattern complex(DP) :: fase, sum ! the phase of the mode ! check for orthogonality complex(DP), allocatable :: work_u (:,:), work_ru (:,:) ! the working pattern ! the rotated working pattern allocate(u(3, nat), work_u(3, nat), work_ru (3, nat)) if (modenum > 3*nat .or. modenum < 1) call errore ('mode_group', & 'wrong modenum', 1) nas = (modenum - 1) / 3 + 1 ipols = mod (modenum - 1, 3) + 1 u (:,:) = (0.d0, 0.d0) u (ipols, nas) = (1.d0, 0.d0) do na = 1, nat call trnvecc (u (1, na), at, bg, - 1) enddo do isym = 1, nrot if (sym (isym) ) then do na = 1, nat do ipol = 1, 3 work_u (ipol, na) = u (ipol, na) enddo enddo work_ru (:,:) = (0.d0, 0.d0) do na = 1, nat sna = irt (isym, na) arg = 0.d0 do ipol = 1, 3 arg = arg + xq (ipol) * rtau (ipol, isym, na) enddo arg = arg * tpi if (isym.eq.nrot.and.minus_q) then fase = CMPLX(cos (arg), sin (arg) ,kind=DP) else fase = CMPLX(cos (arg), - sin (arg) ,kind=DP) endif do ipol = 1, 3 do jpol = 1, 3 work_ru (ipol, sna) = work_ru (ipol, sna) + s (jpol, ipol, & isym) * work_u (jpol, na) * fase enddo enddo enddo ! ! Transform back the rotated pattern ! do na = 1, nat call trnvecc (work_ru (1, na), at, bg, 1) call trnvecc (work_u (1, na), at, bg, 1) enddo ! ! only if the pattern remain the same up to a phase we keep ! the symmetry ! sum = (0.d0, 0.d0) do na = 1, nat do ipol = 1, 3 sum = sum + CONJG(work_u (ipol, na) ) * work_ru (ipol, na) enddo enddo sum = abs (sum) if (abs (sum - 1.d0) .gt.1.d-7) sym (isym) = .false. endif enddo deallocate ( work_ru, work_u, u) return end subroutine mode_group PHonon/PH/check_q_points_sym.f900000644000700200004540000000246712053145632016000 0ustar marsamoscm! ! Copyright (C) 2010 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! LOGICAL FUNCTION check_q_points_sym(nqs, q, at, bg, nsym, s, invs, & nq1, nq2, nq3) ! ! This function returns .true. if the mesh of q points given as input ! is compatible with the FFT mesh. It returns .false. if a rotation of ! the point group gives a q point that is not in the FFT mesh. ! ! USE kinds, ONLY : DP IMPLICIT NONE INTEGER, INTENT(IN) :: nqs, nsym INTEGER, INTENT(IN) :: nq1, nq2, nq3 INTEGER, INTENT(IN) :: s(3,3,48), invs(48) REAL(DP), INTENT(IN) :: q(3,nqs), at(3,3), bg(3,3) INTEGER :: nq, ipol, icar, iq, jq INTEGER :: nr(3), isq (48), imq LOGICAL :: lq REAL(DP) :: xq, sxq(3,48) REAL(DP) :: eps=1.d-5 nr(1)=nq1 nr(2)=nq2 nr(3)=nq3 lq = .TRUE. DO iq = 1,nqs call star_q (q(:,iq), at, bg, nsym, s, invs, nq, sxq, isq, imq, .FALSE. ) DO jq=1,nq DO ipol=1,3 xq = 0.0d0 DO icar=1,3 xq = xq + at(icar,ipol) * sxq(icar,jq) * nr(ipol) END DO lq = lq .AND. (ABS(NINT(xq) - xq) .LT. eps) ENDDO ENDDO ENDDO check_q_points_sym=lq RETURN END FUNCTION check_q_points_sym PHonon/PH/symdvscf.f900000644000700200004540000001427712053145632013757 0ustar marsamoscm! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !--------------------------------------------------------------------- subroutine symdvscf (nper, irr, dvtosym) !--------------------------------------------------------------------- ! symmetrize the self-consistent potential of the perturbations ! belonging to an irreducible representation ! USE kinds, only : DP USE constants, ONLY: tpi USE fft_base, ONLY: dfftp USE cell_base, ONLY : at USE symm_base, ONLY : s, ftau USE noncollin_module, ONLY : nspin_lsda, nspin_mag USE modes, ONLY : minus_q, irotmq, nsymq, gi, t, tmq, gimq implicit none integer :: nper, irr ! the number of perturbations ! the representation under conside complex(DP) :: dvtosym (dfftp%nr1x, dfftp%nr2x, dfftp%nr3x, nspin_mag, nper) ! the potential to be symmetrized integer :: is, ri, rj, rk, i, j, k, ipert, jpert, ipol, isym, & irot ! counters real(DP) :: gf(3), n(3) ! temp variables complex(DP), allocatable :: dvsym (:,:,:,:) ! the symmetrized potential complex(DP) :: aux2, term (3, 48), phase (48) ! auxiliary space ! the multiplication factor ! the phase factor if (nsymq == 1.and. (.not.minus_q) ) return call start_clock ('symdvscf') allocate (dvsym( dfftp%nr1x , dfftp%nr2x , dfftp%nr3x , nper)) ! ! if necessary we symmetrize with respect to S(irotmq)*q = -q + Gi ! n(1) = tpi / DBLE (dfftp%nr1) n(2) = tpi / DBLE (dfftp%nr2) n(3) = tpi / DBLE (dfftp%nr3) if (minus_q) then gf(:) = gimq (1) * at (1, :) * n(:) + & gimq (2) * at (2, :) * n(:) + & gimq (3) * at (3, :) * n(:) term (:, 1) = CMPLX(cos (gf (:) ), sin (gf (:) ) ,kind=DP) do is = 1, nspin_lsda phase (1) = (1.d0, 0.d0) do k = 1, dfftp%nr3 do j = 1, dfftp%nr2 do i = 1, dfftp%nr1 CALL ruotaijk (s(1,1,irotmq), ftau(1,irotmq), i, j, k, & dfftp%nr1, dfftp%nr2, dfftp%nr3, ri, rj, rk) ! ri = s (1, 1, irotmq) * (i - 1) + s (2, 1, irotmq) * (j - 1) & ! + s (3, 1, irotmq) * (k - 1) - ftau (1, irotmq) ! ri = mod (ri, dfftp%nr1) + 1 ! if (ri < 1) ri = ri + dfftp%nr1 ! rj = s (1, 2, irotmq) * (i - 1) + s (2, 2, irotmq) * (j - 1) & ! + s (3, 2, irotmq) * (k - 1) - ftau (2, irotmq) ! rj = mod (rj, dfftp%nr2) + 1 ! if (rj < 1) rj = rj + dfftp%nr2 ! rk = s (1, 3, irotmq) * (i - 1) + s (2, 3, irotmq) * (j - 1) & ! + s (3, 3, irotmq) * (k - 1) - ftau (3, irotmq) ! rk = mod (rk, dfftp%nr3) + 1 ! ! if (rk < 1) rk = rk + dfftp%nr3 do ipert = 1, nper aux2 = (0.d0, 0.d0) do jpert = 1, nper aux2 = aux2 + tmq (jpert, ipert, irr) * & dvtosym (ri, rj, rk, is, jpert) * phase (1) enddo dvsym (i, j, k, ipert) = (dvtosym (i, j, k, is, ipert) +& CONJG(aux2) ) * 0.5d0 enddo phase (1) = phase (1) * term (1, 1) enddo phase (1) = phase (1) * term (2, 1) enddo phase (1) = phase (1) * term (3, 1) enddo do ipert = 1, nper dvtosym(:, :, :, is, ipert) = dvsym (:, :, :, ipert) enddo enddo endif ! ! Here we symmetrize with respect to the small group of q ! do isym = 1, nsymq gf(:) = gi (1,isym) * at (1, :) * n(:) + & gi (2,isym) * at (2, :) * n(:) + & gi (3,isym) * at (3, :) * n(:) term (:, isym) = CMPLX(cos (gf (:) ), sin (gf (:) ) ,kind=DP) enddo do is = 1, nspin_lsda dvsym(:,:,:,:) = (0.d0, 0.d0) do isym = 1, nsymq phase (isym) = (1.d0, 0.d0) enddo do k = 1, dfftp%nr3 do j = 1, dfftp%nr2 do i = 1, dfftp%nr1 do isym = 1, nsymq irot = isym CALL ruotaijk (s(1,1,irot), ftau(1,irot), i, j, k, & dfftp%nr1, dfftp%nr2, dfftp%nr3, ri, rj, rk) ! IF (irot==2) write(6,*) s(1,1,irot), s(2,2,irot), s(3,3,irot) ! ri = s (1, 1, irot) * (i - 1) + s (2, 1, irot) * (j - 1) & ! + s (3, 1, irot) * (k - 1) - ftau (1, irot) ! ri = mod (ri, dfftp%nr1) + 1 ! if (ri < 1) ri = ri + dfftp%nr1 ! IF (irot==2) write(6,*) s(1,2,irot), s(2,2,irot), s(3,2,irot) ! rj = s (1, 2, irot) * (i - 1) + s (2, 2, irot) * (j - 1) & ! + s (3, 2, irot) * (k - 1) - ftau (2, irot) ! rj = mod (rj, dfftp%nr2) + 1 ! if (rj < 1) rj = rj + dfftp%nr2 ! rk = s (1, 3, irot) * (i - 1) + s (2, 3, irot) * (j - 1) & ! + s (3, 3, irot) * (k - 1) - ftau (3, irot) ! rk = mod (rk, dfftp%nr3) + 1 ! if (rk < 1) rk = rk + dfftp%nr3 ! write(6,'(6i4,4f12.5,i5)') i,j,k,ri,rj,rk, & ! dvtosym (i, j, k, is, 1), dvtosym (ri, rj, rk, is, 1), isym do ipert = 1, nper do jpert = 1, nper dvsym (i, j, k, ipert) = dvsym (i, j, k, ipert) + & t (jpert, ipert, irot, irr) * & dvtosym (ri, rj, rk, is, jpert) * phase (isym) enddo enddo enddo do isym = 1, nsymq phase (isym) = phase (isym) * term (1, isym) enddo enddo do isym = 1, nsymq phase (isym) = phase (isym) * term (2, isym) enddo enddo do isym = 1, nsymq phase (isym) = phase (isym) * term (3, isym) enddo enddo do ipert = 1, nper dvtosym(:,:,:,is,ipert) = dvsym(:,:,:,ipert) / DBLE (nsymq) enddo enddo deallocate (dvsym) call stop_clock ('symdvscf') return end subroutine symdvscf PHonon/PH/newdq.f900000644000700200004540000001127112053145632013226 0ustar marsamoscm! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !---------------------------------------------------------------------- subroutine newdq (dvscf, npe) !---------------------------------------------------------------------- ! ! This routine computes the contribution of the selfconsistent ! change of the potential to the known part of the linear ! system and adds it to dvpsi. ! ! USE kinds, ONLY : DP USE ions_base, ONLY : nat, ityp, ntyp => nsp USE noncollin_module, ONLY : noncolin, nspin_mag USE cell_base, ONLY : omega USE fft_base, ONLY : dfftp USE fft_interfaces, ONLY : fwfft USE gvect, ONLY : g, gg, ngm, mill, eigts1, eigts2, eigts3, nl USE uspp, ONLY: okvan USE uspp_param, ONLY : upf, lmaxq, nh, nhm USE paw_variables, ONLY : okpaw USE phus, ONLY : int3, int3_paw USE qpoint, ONLY : xq, eigqts USE control_ph, ONLY : lgamma USE mp_global, ONLY: intra_pool_comm USE mp, ONLY: mp_sum implicit none ! ! The dummy variables ! integer :: npe ! input: the number of perturbations complex(DP) :: dvscf (dfftp%nnr, nspin_mag, npe) ! input: the change of the self ! consistent pot. ! ! And the local variables ! integer :: na, ig, nt, ir, ipert, is, ih, jh ! countera real(DP), allocatable :: qmod (:), qg (:,:), ylmk0 (:,:) ! the modulus of q+G ! the values of q+G ! the spherical harmonics complex(DP), external :: zdotc ! the scalar product function complex(DP), allocatable :: aux1 (:), aux2 (:,:), veff (:), qgm(:) ! work space if (.not.okvan) return call start_clock ('newdq') int3 (:,:,:,:,:) = (0.d0, 0.0d0) allocate (aux1 (ngm)) allocate (aux2 (ngm , nspin_mag)) allocate (veff (dfftp%nnr)) allocate (ylmk0(ngm , lmaxq * lmaxq)) allocate (qgm (ngm)) allocate (qmod (ngm)) if (.not.lgamma) allocate (qg (3, ngm)) ! ! first compute the spherical harmonics ! if (.not.lgamma) then call setqmod (ngm, xq, g, qmod, qg) call ylmr2 (lmaxq * lmaxq, ngm, qg, qmod, ylmk0) do ig = 1, ngm qmod (ig) = sqrt (qmod (ig) ) enddo else call ylmr2 (lmaxq * lmaxq, ngm, g, gg, ylmk0) do ig = 1, ngm qmod (ig) = sqrt (gg (ig) ) enddo endif ! ! and for each perturbation of this irreducible representation ! integrate the change of the self consistent potential and ! the Q functions ! do ipert = 1, npe do is = 1, nspin_mag do ir = 1, dfftp%nnr veff (ir) = dvscf (ir, is, ipert) enddo CALL fwfft ('Dense', veff, dfftp) do ig = 1, ngm aux2 (ig, is) = veff (nl (ig) ) enddo enddo do nt = 1, ntyp if (upf(nt)%tvanp ) then do ih = 1, nh (nt) do jh = ih, nh (nt) call qvan2 (ngm, ih, jh, nt, qmod, qgm, ylmk0) do na = 1, nat if (ityp (na) == nt) then do ig = 1, ngm aux1(ig) = qgm(ig) * eigts1(mill(1,ig),na) * & eigts2(mill(2,ig),na) * & eigts3(mill(3,ig),na) * & eigqts(na) enddo do is = 1, nspin_mag int3(ih,jh,ipert,na,is) = omega * & zdotc(ngm,aux1,1,aux2(1,is),1) enddo endif enddo enddo enddo do na = 1, nat if (ityp(na) == nt) then ! ! We use the symmetry properties of the ps factor ! do ih = 1, nh (nt) do jh = ih, nh (nt) do is = 1, nspin_mag int3(jh,ih,ipert,na,is) = int3(ih,jh,ipert,na,is) enddo enddo enddo endif enddo endif enddo enddo #ifdef __MPI call mp_sum ( int3, intra_pool_comm ) #endif IF (noncolin) CALL set_int3_nc(npe) IF (okpaw) int3=int3+int3_paw if (.not.lgamma) deallocate (qg) deallocate (qmod) deallocate (qgm) deallocate (ylmk0) deallocate (veff) deallocate (aux2) deallocate (aux1) call stop_clock ('newdq') return end subroutine newdq PHonon/PH/addusddens.f900000644000700200004540000001667712053145632014245 0ustar marsamoscm! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !---------------------------------------------------------------------- subroutine addusddens (drhoscf, dbecsum, mode0, npe, iflag) !---------------------------------------------------------------------- ! ! This routine adds to the change of the charge and of the ! magnetization densities the part due to the US augmentation. ! It assumes that the array dbecsum has already accumulated the ! change of the becsum term. It calculates Eq. B31 of Ref [1]. ! If called from drho (iflag=1), dbecsum and drhoscf contain the ! orthogonalization contribution to the change of the wavefunctions ! and the terms with alphasum and becsum are added. If called ! from solve_* (iflag=0) drhoscf and dbecsum contain the contribution ! of the solution of the linear system and the terms due to alphasum ! and becsum are not added. In this case the change of the charge ! calculated by drho (called \Delta \rho in [1]) is read from file ! and added. The contribution of the change of ! the Fermi energy is not calculated here but added later by ef_shift. ! [1] PRB 64, 235118 (2001). ! ! USE kinds, only : DP use fft_base, only: dfftp use fft_interfaces, only: invfft USE gvect, ONLY : gg, ngm, nl, g, eigts1, eigts2, eigts3, mill USE uspp, ONLY : okvan, becsum USE cell_base, ONLY : tpiba USE ions_base, ONLY : nat, ityp, ntyp => nsp USE wavefunctions_module, ONLY: psic USE uspp_param, ONLY: upf, lmaxq, nh, nhm USE paw_variables, ONLY : okpaw USE modes, ONLY : u USE qpoint, ONLY : xq, eigqts USE phus, ONLY : becsumort, alphasum USE units_ph, ONLY : iudrhous, lrdrhous USE control_ph, ONLY : lgamma USE noncollin_module, ONLY : nspin_mag implicit none ! ! the dummy variables ! integer :: iflag, npe ! input: if zero does not compute drho ! input: the number of perturbations complex(DP) :: drhoscf (dfftp%nnr, nspin_mag, npe), & dbecsum (nhm*(nhm+1)/2, nat, nspin_mag, npe) ! inp/out: change of the charge density !input: sum over kv of bec integer :: mode0 ! input:the mode of the representation ! ! here the local variables ! integer :: ig, na, nt, ih, jh, mu, mode, ipert, is, ijh ! counter on G vectors ! counter on atoms ! counter on atomic type ! counter on beta functions ! counter on beta functions ! counter on r vectors ! pointer on modes ! pointer on the mode ! counter on perturbations ! counter on spin ! counter on combined beta functions real(DP), allocatable :: qmod (:), qpg (:,:), ylmk0 (:,:) ! the modulus of q+G ! the values of q+G ! the spherical harmonics complex(DP) :: fact, zsum, bb, alpha, alpha_0, u1, u2, u3 ! auxiliary variables complex(DP), allocatable :: sk (:), qgm(:), drhous (:,:), aux (:,:,:) ! the structure factor ! q_lm(G) ! contain the charge of drho ! auxiliary variable for drho(G) if (.not.okvan) return call start_clock ('addusddens') allocate (aux( ngm , nspin_mag , npe)) allocate (sk ( ngm)) allocate (ylmk0(ngm , lmaxq * lmaxq)) allocate (qgm( ngm)) allocate (qmod( ngm)) if (.not.lgamma) allocate (qpg( 3 , ngm)) ! WRITE( stdout,*) aux, ylmk0, qmod ! ! And then we compute the additional charge in reciprocal space ! if (.not.lgamma) then call setqmod (ngm, xq, g, qmod, qpg) call ylmr2 (lmaxq * lmaxq, ngm, qpg, qmod, ylmk0) do ig = 1, ngm qmod (ig) = sqrt (qmod (ig) ) enddo else call ylmr2 (lmaxq * lmaxq, ngm, g, gg, ylmk0) do ig = 1, ngm qmod (ig) = sqrt (gg (ig) ) enddo endif fact = cmplx (0.d0, - tpiba, kind=DP) aux(:,:,:) = (0.d0, 0.d0) do nt = 1, ntyp if (upf(nt)%tvanp ) then ijh = 0 do ih = 1, nh (nt) do jh = ih, nh (nt) call qvan2 (ngm, ih, jh, nt, qmod, qgm, ylmk0) ijh = ijh + 1 do na = 1, nat if (ityp (na) .eq.nt) then mu = 3 * (na - 1) ! ! calculate the structure factor ! do ig = 1, ngm sk (ig) = eigts1 (mill(1,ig), na) * & eigts2 (mill(2,ig), na) * & eigts3 (mill(3,ig), na) * & eigqts (na) * qgm (ig) enddo ! ! And qgmq and becp and dbecq ! do ipert = 1, npe do is = 1, nspin_mag mode = mode0 + ipert if (iflag==1) then zsum = dbecsum (ijh, na, is, ipert) else zsum = 2.0_DP*dbecsum (ijh, na, is, ipert) endif u1 = u (mu + 1, mode) u2 = u (mu + 2, mode) u3 = u (mu + 3, mode) if (abs(u1) + abs(u2) + abs(u3) .gt.1d-12 .and. & iflag.eq.1) then bb = becsum (ijh, na, is) zsum = zsum + & ( alphasum (ijh, 1, na, is) * u1 & + alphasum (ijh, 2, na, is) * u2 & + alphasum (ijh, 3, na, is) * u3) IF (okpaw) becsumort(ijh,na,is,mode) = zsum u1 = u1 * fact u2 = u2 * fact u3 = u3 * fact alpha_0 = xq(1)*u1 + xq(2)*u2 + xq(3)*u3 do ig = 1, ngm alpha = alpha_0 + & g(1,ig)*u1 + g(2,ig)*u2 + g(3,ig)*u3 aux(ig,is,ipert) = aux(ig,is,ipert) + & (zsum + alpha*bb) * sk(ig) enddo else call zaxpy (ngm, zsum, sk, 1, aux(1,is,ipert), 1) IF (okpaw.and.iflag==1) & becsumort(ijh,na,is,mode) = zsum endif enddo enddo endif enddo enddo enddo endif enddo ! ! convert aux to real space ! do ipert = 1, npe mu = mode0 + ipert do is = 1, nspin_mag psic(:) = (0.d0, 0.d0) do ig = 1, ngm psic (nl (ig) ) = aux (ig, is, ipert) enddo CALL invfft ('Dense', psic, dfftp) call daxpy (2*dfftp%nnr, 1.0_DP, psic, 1, drhoscf(1,is,ipert), 1) enddo enddo if (.not.lgamma) deallocate (qpg) deallocate (qmod) deallocate (qgm) deallocate (ylmk0) deallocate (sk) deallocate (aux) if (iflag == 0) then allocate (drhous( dfftp%nnr, nspin_mag)) do ipert = 1, npe mu = mode0 + ipert call davcio (drhous, lrdrhous, iudrhous, mu, -1) call daxpy (2*dfftp%nnr*nspin_mag, 1.d0, drhous, 1, drhoscf(1,1,ipert), 1) end do deallocate (drhous) end if call stop_clock ('addusddens') return end subroutine addusddens PHonon/PH/dhdrhopsi.f900000644000700200004540000002623712053145632014104 0ustar marsamoscm! ! Copyright (C) 2001-2007 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine dhdrhopsi !----------------------------------------------------------------------- ! ! Computes the chi-wavefunction that will be used in the Raman, and ! electro-optic tensor calculations. ! ! The first-order derivative of the charge-density and of the wavefunctions ! should have been previously calculated by solve_e, and are read from file. ! ! |chi> is a function that should depend on two polarization indexes. ! Since it is symmetric per exchange of the two indexes; we are considering ! only one index (running from 1 to 6) that is related to the two polarizat. ! by the common variables: jab(3,3), a1j(6), a2j(6) --see the comment ! written in phcom.f90 ! ! |chi> = Pc [ DH , D\rho ] |psi> is computed in two different steps: ! ! 1) |chi> = d/dk (|Du> ; where d/dk is the derivative with ! respect to the k-point, |u> is the Bloch-wavefunction, and ! |Du> is the derivative of |u> with respect to the electric field ! The derivation is done be finite differences, computing in a ! non-self consistent way |u_{k+d}> and |Du_{k+d}>, where d is a ! small vector ! ! 2) |chi(i)> = |chi(i)> + DH |Du(i)> - sum_j |Du(j)> ! where DH is the variation of the self-consistent part of the ! hamiltonian with respect to the Electric field. ! i, j are band indexes USE kinds, ONLY : DP USE mp_global, ONLY : npool USE io_files, ONLY : iunigk USE cell_base, ONLY : tpiba, at USE klist, ONLY : xk, nkstot USE fft_base, ONLY : dffts USE wvfct, ONLY : npw, npwx, nbnd, et, igk USE uspp, ONLY : nkb, vkb USE wavefunctions_module, ONLY: evc USE becmod, ONLY : calbec, bec_type, allocate_bec_type, & deallocate_bec_type, beccopy use ramanm, ONLY : lrchf, iuchf, lrd2w, iud2w, jab, dek, eth_ns USE eqv, ONLY : dpsi, dvpsi USE qpoint, ONLY : npwq, nksq USE phus, ONLY : becp1 USE units_ph, ONLY : lrdwf, iudwf, lrwfc, iuwfc USE control_ph, ONLY : nbnd_occ USE mp_global, ONLY : inter_pool_comm, intra_pool_comm USE mp, ONLY : mp_sum implicit none logical :: d_test ! .true. ==> re-calculates the dielectric constant integer :: ik, isg, ibnd, jbnd, ir, ipa, ipb, nrec, max_iter ! counter on k-points ! sign in xk +/- delta_xk ! counters on bands ! counters on bands ! counter on mesh points ! counter on G-points ! counters on the three polarizations of E ! counters on the three polarizations of E ! number of the record ! max number of iterations in diagonalization real(DP) , allocatable :: et_sw(:) ! swap space for diagonalization eigenvalues real(DP) :: xk_sw (3), avg_iter1, avg_iter2, tmpr ! swap space for k-points ! average iteration # in the psi diagonalizat. ! average iteration # in the dpsi diagonalizat. ! working space complex(DP) , allocatable :: ev_sw (:,:), chif (:,:,:), & depsi (:,:,:), auxg(:), dvscfs (:,:), & auxr (:), au2r (:), ps0 (:), ps1 (:,:), ps2 (:,:,:) TYPE(bec_type) :: becp1_sw ! wavefunctions swap space ! the chi-wavefunction ! auxiliary space ! auxiliary wavefunct. in G-space ! auxiliary wavefunct. in G-space ! auxiliary wavefunct. in G-space ! potential on the smooth grid ! auxiliary wavefunct. in real space ! scalar products complex(DP) :: itdba, tmpc ! i / ( 2 * delta_xk ) ! working space complex(DP), EXTERNAL :: zdotc ! the scalar product function allocate (et_sw (nbnd) ) allocate (ev_sw (npwx,nbnd) ) allocate (chif (npwx,nbnd,6) ) allocate (depsi (npwx,nbnd,3) ) allocate (auxg (npwx) ) allocate (dvscfs (dffts%nnr,3) ) allocate (auxr (dffts%nnr) ) allocate (au2r (dffts%nnr) ) allocate (ps0 (nbnd) ) allocate (ps1 (nbnd,nbnd) ) allocate (ps2 (nbnd,nbnd,3) ) CALL allocate_bec_type (nkb, nbnd, becp1_sw) call start_clock('dhdrhopsi') write (6,'(/5x,''Derivative coefficient:'',f10.6, & & '' Threshold:'',1pe9.2)') dek, eth_ns itdba = CMPLX(0.d0, 0.5d0 / (dek * tpiba),kind=DP) npwq = npw max_iter = 20 if (nksq.gt.1) rewind (iunigk) ! ! d_test = .true. ==> computes the dielectric tensor in an alternative way ! ( this is used only for testing or debugging purposes ) ! d_test = .true. ! ! Read the variation of the charge-density and calculates the ! local part of first-order variation of the self-consistent ! Hamiltonian on the smooth grid --kept in dvscfs(nrxxs,3)-- ! call set_dvscf(dvscfs) avg_iter1 = 0.d0 avg_iter2 = 0.d0 do ik = 1, nksq ! ! -------------------------1-st Step ------------------------- ! Computes the derivative with respect to the k-point by finite ! differentiation ! if (nksq.gt.1) read (iunigk) npw, igk npwq = npw chif (:,:,:) = (0.d0, 0.d0) ! ! ev_sw contains the wavefunction of the k-point; the real value of the ! k-point and of the eigenvalues are written on a swap space ! call dcopy (3, xk (1, ik), 1, xk_sw, 1) call dcopy (nbnd, et (1, ik), 1, et_sw, 1) call beccopy (becp1(ik), becp1_sw, nkb, nbnd) call davcio (ev_sw, lrwfc, iuwfc, ik, -1) do ipa = 1, 3 do isg = -1, 1, 2 ! ! Now xk = xk + dek ; where dek is a small vector ! We are deriving with respect to the three crystal axes ! do ipb = 1, 3 xk(ipb,ik) = xk_sw(ipb) + & DBLE(isg)*dek*at(ipb,ipa) enddo ! ! Calculates in a non self-consistent way the wavefunction ! at xk+dek and stores in evc ! call zcopy (npwx * nbnd, ev_sw, 1, evc, 1) ! set an initial value call hdiag ( max_iter, avg_iter1, xk(1,ik), et(1,ik) ) ! call init_us_2 (npw, igk, xk (1, ik), vkb) call calbec (npw, vkb, evc, becp1(ik) ) do ipb = 1, 3 ! ! Calculates in a non-scf way the derivative of the ! wavefunction at xk+dek. ! solve_e_nscf uses: ! vkb, g2kin --common variables previously calcd. by hdiag-- ! evc --contains the wavefunction at xk+dek-- ! dvscfs --self consist. part of the potential deriv.-- ! The derivatives of the wavefunctions are stored in dpsi ! call solve_e_nscf( avg_iter2, eth_ns, ik, ipb, dvscfs, auxr ) ! ! Now sets chi = i * d/dk (sum_j |Du(j)> ! do ibnd = 1, nbnd_occ (ik) do jbnd = 1, nbnd_occ (ik) ps1 (jbnd, ibnd) = zdotc (npwq, & evc (1, jbnd), 1, ev_sw (1, ibnd), 1) enddo enddo #ifdef __MPI call mp_sum ( ps1, intra_pool_comm ) #endif tmpc = DBLE (isg) * itdba if (ipb.eq.ipa) tmpc = 2.d0 * tmpc do ibnd = 1, nbnd_occ (ik) auxg (:) = (0.d0, 0.d0) do jbnd = 1, nbnd_occ (ik) call zaxpy (npwq, ps1 (jbnd, ibnd), & dpsi (1, jbnd), 1, auxg, 1) enddo call zaxpy (npwq, tmpc, auxg, 1, & chif (1, ibnd, jab (ipa, ipb)), 1) enddo enddo enddo enddo if (d_test) then do ipa = 1, 6 nrec = (ipa - 1) * nksq + ik call davcio (chif (1, 1, ipa), lrd2w, iud2w, nrec, 1) enddo endif ! ! Set xk, et , becp1, evc to their original values ! call dcopy (3, xk_sw, 1, xk (1, ik), 1) call dcopy (nbnd, et_sw, 1, et (1, ik), 1) call beccopy (becp1_sw, becp1(ik), nkb, nbnd) call zcopy (npwx * nbnd, ev_sw, 1, evc, 1) ! ! -------------------------2-nd Step ------------------------- ! do ipa = 1, 3 dvpsi (:,:) = (0.d0, 0.d0) do ibnd = 1, nbnd_occ (ik) call cft_wave (evc (1, ibnd), auxr, +1 ) do ir = 1, dffts%nnr auxr (ir) = auxr (ir) * dvscfs (ir, ipa) enddo call cft_wave (dvpsi (1, ibnd), auxr, -1 ) do jbnd = 1, nbnd_occ (ik) ps2 (jbnd, ibnd, ipa ) = & -zdotc (npwq, evc (1, jbnd), 1, dvpsi (1, ibnd), 1) enddo enddo enddo #ifdef __MPI call mp_sum ( ps2, intra_pool_comm ) #endif do ipa = 1, 3 nrec = (ipa - 1) * nksq + ik call davcio (dpsi, lrdwf, iudwf, nrec, -1) do ibnd = 1, nbnd_occ (ik) call cft_wave (dpsi (1, ibnd), auxr, +1) do ipb = 1, 3 auxg (:) = (0.d0, 0.d0) do ir = 1, dffts%nnr au2r (ir) = auxr (ir) * dvscfs (ir, ipb) enddo call cft_wave (auxg, au2r, -1) do jbnd = 1, nbnd_occ (ik) call zaxpy (npwq, ps2 (jbnd, ibnd, ipb ), & dpsi (1, jbnd), 1, auxg, 1) enddo tmpr = 1.d0 if (ipa.eq.ipb) tmpr = 2.d0 call daxpy(2 * npwq, tmpr, auxg, 1, & chif (1, ibnd, jab (ipa, ipb)), 1) enddo enddo enddo ! ! Orthogonalize chi-functions to the valence space ! do ipa = 1, 6 do ibnd = 1, nbnd_occ (ik) auxg (:) = (0.d0, 0.d0) do jbnd = 1, nbnd_occ (ik) ps0 (jbnd) = -zdotc (npw, evc (1, jbnd), 1, & chif (1, ibnd, ipa), 1) enddo #ifdef __MPI call mp_sum ( ps0, intra_pool_comm ) #endif do jbnd = 1, nbnd_occ (ik) call zaxpy (npw, ps0 (jbnd), evc (1, jbnd), 1, auxg, 1) enddo call daxpy (2 * npw, 1.0d0, auxg, 1, chif (1, ibnd, ipa), 1) enddo enddo ! ! writes the chi-function on file ! do ipa = 1, 6 nrec = (ipa - 1) * nksq + ik call davcio (chif (1, 1, ipa), lrchf, iuchf, nrec, +1) enddo enddo #ifdef __MPI call mp_sum ( avg_iter1, inter_pool_comm ) call mp_sum ( avg_iter2, inter_pool_comm ) #endif avg_iter1 = avg_iter1 / nkstot avg_iter2 = avg_iter2 / nkstot write (6, 9000) avg_iter1 / 6.d0 write (6, 9010) avg_iter2 / 18.d0 if (d_test) call dielec_test deallocate (et_sw ) deallocate (ev_sw ) deallocate (chif ) deallocate (depsi ) deallocate (auxg ) deallocate (dvscfs ) deallocate (auxr ) deallocate (au2r ) deallocate (ps0 ) deallocate (ps1 ) deallocate (ps2 ) CALL deallocate_bec_type (becp1_sw) 9000 format (5x,'Non-scf u_k: avg # of iterations =',0pf5.1 ) 9010 format (5x,'Non-scf Du_k: avg # of iterations =',0pf5.1 ) call stop_clock('dhdrhopsi') return end subroutine dhdrhopsi PHonon/PH/dvkb3.f900000644000700200004540000000546512053145632013131 0ustar marsamoscm! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !-------------------------------------------------------------------------- subroutine dvkb3(kpoint,dvkb) !----------=========------------------------------------------------------- ! ! ! USE kinds, ONLY : DP USE cell_base, ONLY : at, tpiba USE ions_base, ONLY : nat, ityp, ntyp => nsp USE gvect, ONLY : g USE lsda_mod, ONLY : lsda, current_spin, isk USE klist, ONLY : xk USE wvfct, ONLY : npw, npwx, igk, g2kin USE wavefunctions_module, ONLY : evc USE uspp, ONLY: nkb USE uspp_param,ONLY: nh USE units_ph, ONLY: this_dvkb3_is_on_file, lrdvkb3, iudvkb3 implicit none integer, intent(in) :: kpoint complex(DP), intent(out) :: dvkb (npwx,nkb,3) integer :: jpol, nt, na, ikb, jkb, ig real(DP), allocatable :: gk (:,:) complex(DP), allocatable :: work (:,:) if (this_dvkb3_is_on_file(kpoint)) then call davcio (dvkb, lrdvkb3, iudvkb3, kpoint, -1) else allocate (work(npwx,nkb)) allocate (gk(3, npwx)) ! do ig = 1, npw gk (1, ig) = (xk (1, kpoint) + g (1, igk (ig) ) ) * tpiba gk (2, ig) = (xk (2, kpoint) + g (2, igk (ig) ) ) * tpiba gk (3, ig) = (xk (3, kpoint) + g (3, igk (ig) ) ) * tpiba g2kin (ig) = gk (1, ig) **2 + gk (2, ig) **2 + gk (3, ig) **2 if (g2kin (ig) .lt.1.0d-10) then gk (1, ig) = 0.d0 gk (2, ig) = 0.d0 gk (3, ig) = 0.d0 else gk (1, ig) = gk (1, ig) / sqrt (g2kin (ig) ) gk (2, ig) = gk (2, ig) / sqrt (g2kin (ig) ) gk (3, ig) = gk (3, ig) / sqrt (g2kin (ig) ) endif enddo if (lsda) current_spin = isk (kpoint) do jpol=1,3 call gen_us_dy (kpoint, at (1, jpol), dvkb(1,1,jpol)) end do call gen_us_dj (kpoint, work) jkb = 0 do nt = 1, ntyp do na = 1, nat if (nt.eq.ityp (na)) then do ikb = 1, nh (nt) jkb = jkb + 1 do jpol=1,3 do ig = 1, npw dvkb(ig,jkb,jpol) = dvkb(ig,jkb,jpol) + work(ig, jkb) * & (at (1, jpol) * gk (1, ig) + & at (2, jpol) * gk (2, ig) + & at (3, jpol) * gk (3, ig) ) enddo enddo enddo endif enddo enddo deallocate(gk) deallocate(work) call davcio (dvkb, lrdvkb3, iudvkb3, kpoint, 1) this_dvkb3_is_on_file(kpoint) = .true. end if return end subroutine dvkb3 PHonon/PH/hdiag.f900000644000700200004540000000457112053145632013171 0ustar marsamoscm! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine hdiag( max_iter, avg_iter, xk_, et_ ) ! ! Diagonalizes the unperturbed Hamiltonian in a non-selfconsistent way ! by Conjugate Gradient (band-by-band) ! USE kinds, ONLY : DP USE cell_base, ONLY: tpiba2 USE gvect, ONLY: g, gstart USE wvfct, ONLY: g2kin, igk, nbnd, npwx, npw USE uspp, ONLY: vkb, okvan USE noncollin_module, ONLY: npol USE wavefunctions_module,ONLY: evc USE ramanm, ONLY: eth_ns implicit none ! ! I/O variables: ! integer :: max_iter ! maximum number of iterations real(DP) :: avg_iter, xk_(3), et_(nbnd) ! iteration number in the diagonalization ! k-point ! eigenvalues of the diagonalization ! ! Local variables: ! REAL(DP) :: cg_iter ! number of iteration in CG INTEGER :: ig, ntry, notconv ! counter on G vectors ! number or repeated call to diagonalization in case of non convergence ! number of notconverged elements INTEGER, ALLOCATABLE :: btype(:) ! type of band: valence (1) or conduction (0) REAl(DP), ALLOCATABLE :: h_prec(:) ! preconditioning matrix (diagonal) call start_clock ('hdiag') allocate (h_prec( npwx), btype(nbnd)) btype(:) = 1 ! ! various initializations ! call init_us_2 (npw, igk, xk_, vkb) ! ! sets the kinetic energy ! do ig = 1, npw g2kin (ig) =((xk_ (1) + g (1, igk (ig) ) ) **2 + & (xk_ (2) + g (2, igk (ig) ) ) **2 + & (xk_ (3) + g (3, igk (ig) ) ) **2 ) * tpiba2 enddo ! ! Conjugate-Gradient diagonalization ! h_prec=1.0_DP do ig = 1, npw h_prec (ig) = max (1.d0, g2kin (ig) ) enddo ntry = 0 10 continue if (ntry > 0) then call rotate_wfc & ( npwx, npw, nbnd, gstart, nbnd, evc, npol, okvan, evc, et_ ) avg_iter = avg_iter + 1.d0 endif call ccgdiagg (npwx, npw, nbnd, npol, evc, et_, btype, h_prec, eth_ns, & max_iter, .true., notconv, cg_iter) avg_iter = avg_iter + cg_iter ntry = ntry + 1 if (ntry.le.5.and.notconv.gt.0) goto 10 deallocate (btype, h_prec) call stop_clock ('hdiag') return end subroutine hdiag PHonon/PH/write_modes.f900000644000700200004540000000310112053145632014422 0ustar marsamoscm! ! Copyright (C) 2012 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! SUBROUTINE write_modes(irr, imode0) ! ! This routine writes the displacements on the representation irr that ! starts at mode imode0 ! USE kinds, ONLY : DP USE ions_base, ONLY : nat USE modes, ONLY : u, npert USE io_global, ONLY : stdout IMPLICIT NONE INTEGER, INTENT(IN) :: imode0, irr INTEGER :: mu, nu WRITE( stdout, '(5x,"Irreps are as follows:",/)') IF (npert (irr) .eq.1) THEN WRITE( stdout, '(20x," mode # ",i3)') imode0 + 1 WRITE( stdout, '(20x," (",2f10.5," ) ")') ( (u (mu, nu) ,& &nu = imode0 + 1, imode0 + npert (irr) ) , mu = 1, 3 * nat) ELSEIF (npert (irr) .eq.2) THEN WRITE( stdout, '(2(10x," mode # ",i3,16x))') imode0 + 1, & imode0 + 2 WRITE( stdout, '(2(10x," (",2f10.5," ) "))') ( (u (mu, nu) , nu & &= imode0 + 1, imode0 + npert (irr) ) , mu = 1, 3 * nat) ELSEIF (npert (irr) .eq.3) THEN WRITE( stdout, '(4x,3(" mode # ",i3,13x))') imode0 + 1, imode0 & + 2, imode0 + 3 WRITE( stdout, '((5x,3("(",2f10.5," ) ")))') ( (u (mu, nu) , & nu = imode0 + 1, imode0 + npert (irr) ) , mu = 1, 3 * nat) ELSE WRITE( stdout, '(4x,4(" mode # ",i3,13x))') imode0 + 1, imode0 & + 2, imode0 + 4 WRITE( stdout, '((5x,4("(",2f10.5," ) ")))') ( (u (mu, nu) , & nu = imode0 + 1, imode0 + npert (irr) ) , mu = 1, 3 * nat) ENDIF RETURN END SUBROUTINE write_modes PHonon/PH/set_defaults_pw.f900000644000700200004540000001452412053145632015304 0ustar marsamoscm! ! Copyright (C) 2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !---------------------------------------------------------------------------- SUBROUTINE setup_nscf ( newgrid, xq ) !---------------------------------------------------------------------------- ! ! ... This routine initializes variables for the non-scf calculations at k ! ... and k+q required by the linear response calculation at finite q. ! ... In particular: finds the symmetry group of the crystal that leaves ! ... the phonon q-vector (xq) or the single atomic displacement (modenum) ! ... unchanged; determines the k- and k+q points in the irreducible BZ ! ... Needed on input (read from data file): ! ... "nsym" crystal symmetries s, ftau, t_rev, "nrot" lattice symetries "s" ! ... "nkstot" k-points in the irreducible BZ wrt lattice symmetry ! ... Produced on output: ! ... symmetries ordered with the "nsymq" phonon symmetries first ! ... "nkstot" k- and k+q-points in the IBZ calculated for the phonon sym.) ! ... Misc. data needed for running the non-scf calculation ! USE kinds, ONLY : DP USE constants, ONLY : eps8 USE parameters, ONLY : npk USE io_global, ONLY : stdout USE constants, ONLY : pi, degspin USE cell_base, ONLY : at, bg, alat, tpiba, tpiba2, ibrav, omega USE ions_base, ONLY : nat, tau, ntyp => nsp, ityp, zv USE force_mod, ONLY : force USE basis, ONLY : natomwfc USE klist, ONLY : xk, wk, nks, nelec, degauss, lgauss, & nkstot, qnorm USE lsda_mod, ONLY : lsda, nspin, current_spin, isk, & starting_magnetization USE symm_base, ONLY : s, t_rev, irt, ftau, nrot, nsym, & time_reversal, sname, d1, d2, d3, & copy_sym, s_axis_to_cart USE wvfct, ONLY : nbnd, nbndx USE control_flags, ONLY : ethr, isolve, david, max_cg_iter, & noinv, modenum, use_para_diag USE el_phon, ONLY : elph_mat USE mp_global, ONLY : kunit USE spin_orb, ONLY : domag USE noncollin_module, ONLY : noncolin USE start_k, ONLY : nks_start, xk_start, wk_start, & nk1, nk2, nk3, k1, k2, k3 USE paw_variables, ONLY : okpaw USE modes, ONLY : nsymq, invsymq, minus_q USE uspp_param, ONLY : n_atom_wfc ! IMPLICIT NONE ! REAL (DP), INTENT(IN) :: xq(3) LOGICAL, INTENT (IN) :: newgrid ! REAL (DP), ALLOCATABLE :: rtau (:,:,:) LOGICAL :: magnetic_sym, sym(48) LOGICAL :: skip_equivalence ! IF ( .NOT. ALLOCATED( force ) ) ALLOCATE( force( 3, nat ) ) ! ! ... threshold for diagonalization ethr - should be good for all cases ! ethr= 1.0D-9 / nelec ! ! ... variables for iterative diagonalization ! ... Davdson: isolve=0, david=4 ; CG: isolve=1, david=1 isolve = 0 david = 4 nbndx = david*nbnd max_cg_iter=20 natomwfc = n_atom_wfc( nat, ityp, noncolin ) ! #ifdef __MPI IF ( use_para_diag ) CALL check_para_diag( nbnd ) #else use_para_diag = .FALSE. #endif ! ! ... Symmetry and k-point section ! ! ... time_reversal = use q=>-q symmetry for k-point generation ! magnetic_sym = noncolin .AND. domag time_reversal = .NOT. noinv .AND. .NOT. magnetic_sym ! ! ... smallg_q flags in symmetry operations of the crystal ! ... that are not symmetry operations of the small group of q ! CALL set_small_group_of_q(nsymq,invsymq,minus_q) ! ! ... Input k-points are assumed to be given in the IBZ of the Bravais ! ... lattice, with the full point symmetry of the lattice. ! if( nks_start > 0 .AND. .NOT. newgrid ) then ! ! In this case I keep the same points of the Charge density ! calculations ! nkstot = nks_start xk(:,1:nkstot) = xk_start(:,1:nkstot) wk(1:nkstot) = wk_start(1:nkstot) else ! ! In this case I generate a new set of k-points ! ! In the case of electron-phonon matrix element with ! wannier functions the k-points should not be reduced ! skip_equivalence = elph_mat CALL kpoint_grid ( nrot, time_reversal, skip_equivalence, s, t_rev, & bg, nk1*nk2*nk3, k1,k2,k3, nk1,nk2,nk3, nkstot, xk, wk) endif ! ! ... If some symmetries of the lattice are missing in the crystal, ! ... "irreducible_BZ" computes the missing k-points. ! if(.not.elph_mat) & CALL irreducible_BZ (nrot, s, nsymq, minus_q, magnetic_sym, & at, bg, npk, nkstot, xk, wk, t_rev) ! ! ... add k+q to the list of k ! CALL set_kplusq( xk, wk, xq, nkstot, npk ) ! IF ( lsda ) THEN ! ! ... LSDA case: two different spin polarizations, ! ... each with its own kpoints ! if (nspin /= 2) call errore ('setup_nscf','nspin should be 2; check iosys',1) ! CALL set_kup_and_kdw( xk, wk, isk, nkstot, npk ) ! ELSE IF ( noncolin ) THEN ! ! ... noncolinear magnetism: potential and charge have dimension 4 (1+3) ! if (nspin /= 4) call errore ('setup_nscf','nspin should be 4; check iosys',1) current_spin = 1 ! ELSE ! ! ... LDA case: the two spin polarizations are identical ! wk(1:nkstot) = wk(1:nkstot) * degspin current_spin = 1 ! IF ( nspin /= 1 ) & CALL errore( 'setup_nscf', 'nspin should be 1; check iosys', 1 ) ! END IF ! IF ( nkstot > npk ) CALL errore( 'setup_nscf', 'too many k points', nkstot ) ! ! ...notice: qnorm is used by allocate_nlpot to determine ! the correct size of the interpolation table "qrad" ! qnorm = sqrt(xq(1)**2 + xq(2)**2 + xq(3)**2) ! #ifdef __MPI ! ! ... set the granularity for k-point distribution ! IF ( ABS( xq(1) ) < eps8 .AND. ABS( xq(2) ) < eps8 .AND. & ABS( xq(3) ) < eps8 ) THEN ! kunit = 1 ! ELSE ! kunit = 2 ! ENDIF ! ! ... distribute k-points (and their weights and spin indices) ! CALL divide_et_impera( xk, wk, isk, lsda, nkstot, nks ) ! #else ! nks = nkstot ! #endif ! RETURN ! END SUBROUTINE setup_nscf PHonon/PH/lambda.f900000644000700200004540000001435012053145632013331 0ustar marsamoscm! ! Copyright (C) 2002-2010 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! Last edition: September 5, 2008 ! Edition author: Eyvaz Isaev ! Department of Theoretical Physics, Moscow State Institute of Steel and Alloys, Russia ! Department of Physics, Chemistry and Biophysics (IFM), Linkoping University, Sweden ! Materials Theory Group, Institute of Physics and Materials Science, Uppsala University, Sweden ! Eyvaz.Isaev@fysik.uu.se, isaev@ifm.liu.se, eyvaz_isaev@yahoo.com ! program elph ! read files 'filelph' produced by phonon (one for each q-point) ! sum over q-points to produce the electron-phonon coefficients: ! lambda (the one of BCS superconductivity) and alpha^2*F(omega) ! T_c using Allen-Dynes formula implicit none integer, parameter:: npk=200, nsigx=50, nmodex=100, nex=200 integer :: nks, ios, iuelph, ngauss, ngauss1, ngaussq, nsig, nmodes integer :: ik, ng, mu, nu, i real(kind=8) :: q(3,npk), wk(npk), degauss(nsigx), w2(nmodex), & dosef(nsigx), ef(nsigx), lambdaq(nmodex,nsigx), & lambda(nsigx), alpha2F(nex,nsigx), logavg real(kind=8) qread(3), dosef1, ef1, degauss1, gammaq, lambda2, & degaussq, emax, deltae, e, omega, sum character(len=80) :: filelph real(kind=8), external :: w0gauss ! INPUT from standard input: ! emax degaussq ngaussq ! nks ! q(1,1) q(2,1) q(3,1) wk(1) ! ... ... ... ... ! q(1,nks) q(2,nks) q(3,nks) wk(nks) ! filelph(1) ! ... ! filelph(nks) ! ! emax (THz) : alpha2F is plotted from 0 to "emax" in "nex" steps ! degaussq (THz): gaussian smearing for sum over q ! NB: not the same used in phonon ! ! ngaussq : 0 for simple gaussian, 1 for Methfessel-Paxton etc. ! nks : number of q-points used in the sum ! q, wk : q-points and weights ! filelph : output files from phonon, one for each q-point ! May contain "nsig" calculations done with different ! broadenings for the sum over k - all of them are used ! ! OUTPUT in xmgr-readable format: files 'lambda.dat' and 'alpha2F.dat' ! real*8 mustar, omegalog(20), Tc, x read(5,*) emax, degaussq, ngaussq deltae=emax/(nex-1) read(5,*) nks if (nks.gt.npk) call errore('lambda','too many q-points',npk) sum=0.d0 do ik=1,nks read(5,*) q(1,ik), q(2,ik), q(3,ik), wk(ik) sum = sum + wk(ik) end do do ik=1,nks wk(ik)=wk(ik)/sum end do iuelph=4 do ik=1,nks read(5,'(a)') filelph call remove_comments_from_string(filelph) open(unit=iuelph,file=filelph,status='old',iostat=ios) read (iuelph,*) qread(1),qread(2),qread(3), nsig, nmodes ! if ( (qread(1)-q(1,ik))**2 + & ! (qread(2)-q(2,ik))**2 + & ! (qread(3)-q(3,ik))**2 .gt. 1.d-6) & ! call errore('lambda','inconsistent q read',ik) if (nsig.le.0.or.nsig.gt.nsigx) & call errore('lambda','wrong/too many gauss.broad.',nsigx) if (nmodes.le.0.or.nmodes.gt.nmodex) & call errore('lambda','wrong # or too many modes',nmodex) if (ik.eq.1) then do ng=1,nsig lambda(ng)=0.d0 do i=1,nex alpha2F(i,ng)=0.d0 end do end do end if ! read omega^2 read(iuelph,*) (w2(nu),nu=1,nmodes) ! read data do ng=1,nsig read (iuelph,9000) degauss1, ngauss1 if (ik.eq.1) then degauss(ng)=degauss1 ngauss =ngauss1 else if (degauss(ng).ne.degauss1.or.ngauss.ne.ngauss1) & call errore('lambda','inconsistent gauss.broad. read',ik) end if read (iuelph,9005) dosef1, ef1 if (ik.eq.1) then dosef(ng)=dosef1 ef(ng)=ef1 else if (dosef(ng).ne.dosef1.or.ef(ng).ne.ef1) & call errore('lambda','inconsistent DOS(Ef) read',ik) end if do mu=1,nmodes read (iuelph,9010) nu, lambdaq(mu,ng), gammaq if (nu.ne.mu) call errore('lambda','wrong mode read',mu) ! sum over k-points lambda(ng) = lambda(ng) + wk(ik)*lambdaq(mu,ng) do i=1,nex e=(i-1)*deltae ! 1 Ry = 3289.828 THz omega=sqrt(w2(mu))*3289.828 alpha2F(i,ng) = alpha2F(i,ng) + & wk(ik) * lambdaq(mu,ng) * omega * 0.5d0 * & w0gauss((e-omega)/degaussq,ngaussq)/degaussq end do end do end do close(unit=iuelph) end do open(unit=iuelph,file='lambda.dat',status='unknown',form='formatted') write(iuelph,9014) do ng=1,nsig ! lambda2 is used as a check ! logavg is the logarithmic average of omega used in McMillan's formula(?) lambda2=0.d0 logavg =0.d0 do i=2,nex e=(i-1)*deltae lambda2=lambda2 + alpha2F(i,ng)/e logavg =logavg + alpha2F(i,ng)*log(e)/e end do lambda2=lambda2*2.d0*deltae logavg =logavg*2.d0 *deltae ! 1 THz = 50 K logavg=exp(logavg/lambda2)*50.d0 omegalog(ng)=logavg write(6,9015) lambda(ng), lambda2, logavg,dosef(ng),degauss(ng) write(iuelph,9016) & degauss(ng), lambda(ng), lambda2, logavg,dosef(ng) end do close(unit=iuelph) read(5,*) mustar write(6,'("lambda", 8x, "omega_log", 10x, "T_c")') do i =1, nsig x=lambda(i) Tc = omegalog(i)/1.2*exp(-1.04*(1+x)/(x-mustar*(1+0.62*x))) write(6,'(f10.5,5x,f9.3,10x,f9.3)') lambda(i), omegalog(i), Tc enddo open(unit=iuelph,file='alpha2F.dat',status='unknown', & form='formatted') write(iuelph,9020) (degauss(ng),ng=1,nsig) do i=1,nex e=(i-1)*deltae write(iuelph,9025) e,(alpha2F(i,ng),ng=1,nsig) end do close(unit=iuelph) stop 9000 format(26x,f7.3,12x,i4) 9005 format(10x,f10.6,32x,f10.6) 9010 format(12x,i2,2x,f8.4,9x,f8.2) 9014 format('# degauss lambda int alpha2F N(Ef)') 9015 format(5x,'lambda =',f9.6,' (',f10.6,') =',f9.3,'K ', & 'N(Ef)=',f9.6,' at degauss=',f5.3) 9016 format(f7.3,2f12.6,f10.3,2f12.6) 9020 format('# E(THz)',10(f10.3)) 9025 format(f8.4,10(f10.5)) end program elph PHonon/PH/compute_weight.f900000644000700200004540000000471512053145632015140 0ustar marsamoscm! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine compute_weight (wgg) !----------------------------------------------------------------------- ! ! This routine implements Eq.B19 of Ref.[1]. It computes the ! weight to give to the v,v' terms in the orthogonality term. ! [1] PRB 64, 235118 (2001). ! USE kinds, ONLY : DP USE klist, ONLY : wk, lgauss, degauss, ngauss USE ener, ONLY : ef USE wvfct, ONLY : nbnd, wg, et USE paw_variables, ONLY : okpaw USE qpoint, ONLY : nksq, ikks, ikqs USE control_ph, ONLY : rec_code_read implicit none real(DP) :: wgg (nbnd, nbnd, nksq) ! output: the weights integer :: ik, ikk, ikq, ibnd, jbnd ! counters real(DP) :: wg1, wg2, theta ! auxiliary variables real(DP), external :: wgauss real(DP), parameter :: eps = 1.0d-12 ! ! the weights are computed for each k point ... ! if (rec_code_read >= -20.AND..NOT.okpaw) return do ik = 1, nksq ikk = ikks(ik) ikq = ikqs(ik) ! ! each band v ... ! do ibnd = 1, nbnd if (wk (ikk) .eq.0.d0) then wg1 = 0.d0 else wg1 = wg (ibnd, ikk) / wk (ikk) endif ! ! and each band v' ... ! do jbnd = 1, nbnd if (lgauss) then theta = wgauss ( (et (jbnd,ikq) - et (ibnd,ikk) ) / degauss, 0) wg2 = wgauss ( (ef - et (jbnd, ikq) ) / degauss, ngauss) else IF (et (jbnd,ikq) > et (ibnd,ikk)) THEN theta = 1.0d0 ELSE theta = 0.d0 ENDIF IF (ABS(et (jbnd,ikq) - et (ibnd,ikk)) < 1.d-8) theta=0.5d0 if (wk (ikk) .le.eps) then wg2 = 0.d0 else wg2 = wg (jbnd, ikk) / wk (ikk) endif endif wgg (ibnd, jbnd, ik) = wg1 * (1.d0 - theta) + wg2 * theta enddo enddo ! do ibnd=1,nbnd ! do jbnd=1,nbnd ! WRITE( stdout,'(3i5,f20.10)') ibnd, jbnd, ik,wgg(ibnd,jbnd,ik) ! enddo ! enddo enddo ! call stop_ph(.true.) return end subroutine compute_weight PHonon/PH/addusdynmat.f900000644000700200004540000001662112053145632014431 0ustar marsamoscm! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine addusdynmat (dynwrk) !----------------------------------------------------------------------- ! ! This routine computes the additional terms which are contained in ! part of the dynamical matrix and which are due ! to the change of the self consistent D term in the pseudopotential ! There are four additional terms which we compute here. ! USE kinds, only : DP USE ions_base, ONLY : nat, ityp USE noncollin_module, ONLY : noncolin, npol USE uspp, ONLY: okvan, becsum USE uspp_param, only: upf, nh USE lsda_mod, ONLY : nspin USE spin_orb, ONLY : lspinorb USE noncollin_module, ONLY : nspin_lsda USE phus, ONLY : int1, int1_nc, int2, int2_so, int4, int4_nc, & int5, int5_so, alphasum, alphasum_nc, becsum_nc USE modes, ONLY : nmodes implicit none complex(DP) :: dynwrk (3 * nat, 3 * nat) ! inp/out: the dynamical matrix integer :: ipol, jpol, np, na, nb, nu_i, nu_j, ih, jh, ijh, dim, & is, is1, is2, ijs ! counter on polarizations ! counter on pseudopotentials ! counter on atoms ! counter on modes ! counter on solid beta functions ! composed dimension of the beta ! counter on spin complex(DP) :: term (3, 3), dyn1 (3 * nat, 3 * nat) ! auxiliary space ! auxiliary dynamical matrix if (.not.okvan) return call start_clock ('addusdynmat') IF (noncolin) CALL set_int12_nc(1) dyn1 (:,:) = (0.d0, 0.d0) ! ! We compute the four terms required ! do na = 1, nat np = ityp (na) if (upf(np)%tvanp ) then dim = (nh (np) * (nh (np) + 1) ) / 2 do ipol = 1, 3 nu_i = 3 * (na - 1) + ipol do jpol = 1, 3 nu_j = 3 * (na - 1) + jpol IF (noncolin) THEN ijh=1 DO ih=1,nh(np) DO jh=ih,nh(np) ijs=0 DO is1=1,npol DO is2=1,npol ijs=ijs+1 dynwrk(nu_i, nu_j)=dynwrk(nu_i, nu_j) + & int4_nc(ih,jh,ipol,jpol,na,ijs) * & becsum_nc(ijh,na,is1,is2) IF (ih.NE.jh) THEN dynwrk(nu_i, nu_j)=dynwrk(nu_i, nu_j) + & int4_nc(jh,ih,ipol,jpol,na,ijs) * & CONJG(becsum_nc(ijh,na,is2,is1)) END IF END DO END DO ijh=ijh+1 END DO END DO ELSE do is = 1, nspin do ijh = 1, dim dynwrk(nu_i, nu_j)=dynwrk(nu_i, nu_j)+ & int4(ijh,ipol,jpol,na,is) * becsum(ijh,na,is) enddo enddo END IF enddo enddo ! ! The second term requires an exchange of the components. ! term (:,:) = (0.d0, 0.d0) do ipol = 1, 3 do jpol = 1, 3 ijh = 0 do ih = 1, nh (np) do jh = ih, nh (np) ijh = ijh + 1 IF (noncolin) THEN ijs=0 do is1 = 1, npol do is2 = 1, npol ijs=ijs+1 term(ipol,jpol) = term(ipol,jpol) + & int1_nc(ih,jh,ipol,na,ijs)* & alphasum_nc(ijh,jpol,na,is1,is2) IF (ih.ne.jh) THEN term(ipol,jpol) = term(ipol,jpol) + & int1_nc(jh,ih,ipol,na,ijs)* & CONJG(alphasum_nc(ijh,jpol,na,is2,is1)) ENDIF enddo enddo ELSE do is = 1, nspin term(ipol,jpol) = term(ipol,jpol) + & CONJG(int1(ih,jh,ipol,na,is))*alphasum(ijh,jpol,na,is) enddo END IF enddo enddo enddo enddo ! ! And then we add the appropriate terms to the dynamical matrix ! do ipol = 1, 3 nu_i = 3 * (na - 1) + ipol do jpol = 1, 3 nu_j = 3 * (na - 1) + jpol dynwrk (nu_i, nu_j) = dynwrk (nu_i, nu_j) + & term (ipol, jpol) + term (jpol, ipol) enddo enddo ! ! the other two terms do not contain a delta ss' ! do nb = 1, nat do ipol = 1, 3 nu_i = 3 * (nb - 1) + ipol do jpol = 1, 3 nu_j = 3 * (na - 1) + jpol ijh = 0 do ih = 1, nh (np) do jh = ih, nh (np) ijh = ijh + 1 IF (lspinorb) THEN ijs=0 do is1 = 1, npol do is2 = 1, npol ijs=ijs+1 dyn1(nu_i,nu_j)=dyn1(nu_i,nu_j) + & int2_so(ih,jh,ipol,nb,na,ijs) * & alphasum_nc(ijh,jpol,na,is1,is2) + & int5_so(ih,jh,ipol,jpol,nb,na,ijs) * & becsum_nc(ijh,na,is1,is2) IF (ih.ne.jh) THEN dyn1(nu_i,nu_j)=dyn1(nu_i,nu_j) + & int2_so(jh,ih,ipol,nb,na,ijs) * & CONJG(alphasum_nc(ijh,jpol,na,is2,is1))+& int5_so(jh,ih,ipol,jpol,nb,na,ijs) * & CONJG(becsum_nc(ijh,na,is2,is1)) END IF enddo enddo ELSE do is = 1, nspin_lsda dyn1(nu_i,nu_j)=dyn1(nu_i,nu_j) + & CONJG(int2(ih,jh,ipol,nb,na)) * & alphasum(ijh,jpol,na,is) + & int5(ijh,ipol,jpol,nb,na) * & becsum(ijh,na,is) enddo END IF enddo enddo enddo enddo enddo endif enddo do nu_i = 1, nmodes do nu_j = 1, nmodes dynwrk (nu_i, nu_j) = dynwrk (nu_i, nu_j) + & dyn1 (nu_i, nu_j) + CONJG(dyn1 (nu_j, nu_i) ) enddo enddo deallocate (int4) deallocate (int5) IF (noncolin) THEN call set_int12_nc(0) deallocate(int4_nc) if (lspinorb) deallocate(int5_so) END IF call stop_clock ('addusdynmat') return end subroutine addusdynmat PHonon/PH/incdrhoscf_nc.f900000644000700200004540000000677612053145632014730 0ustar marsamoscm! ! Copyright (C) 2001-2009 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine incdrhoscf_nc (drhoscf, weight, ik, dbecsum, dpsi) !----------------------------------------------------------------------- ! ! This routine computes the change of the charge density due to the ! perturbation. It is called at the end of the computation of the ! change of the wavefunction for a given k point. ! ! USE kinds, only : DP USE ions_base, ONLY : nat USE cell_base, ONLY : omega USE fft_base, ONLY : dffts, dfftp USE fft_interfaces, ONLY: invfft USE gvecs, ONLY : nls USE lsda_mod, ONLY : nspin USE spin_orb, ONLY : domag USE noncollin_module, ONLY : npol, nspin_mag USE uspp_param,ONLY : nhm USE wvfct, ONLY : npw, npwx, igk, nbnd USE wavefunctions_module, ONLY: evc USE qpoint, ONLY : npwq, igkq, ikks USE control_ph, ONLY : nbnd_occ implicit none ! I/O variables INTEGER, INTENT(IN) :: ik ! input: the k point REAL(DP), INTENT(IN) :: weight ! input: the weight of the k point COMPLEX(DP), INTENT(IN) :: dpsi(npwx*npol,nbnd) ! input: the perturbed wfcs at the given k point COMPLEX(DP), INTENT(INOUT) :: drhoscf (dfftp%nnr,nspin_mag), dbecsum (nhm,nhm,nat,nspin) ! input/output: the accumulated change of the charge density and dbecsum ! ! ! here the local variable ! real(DP) :: wgt ! the effective weight of the k point complex(DP), allocatable :: psi (:,:), dpsic (:,:) ! the wavefunctions in real space ! the change of wavefunctions in real space integer :: ibnd, jbnd, ikk, ir, ig ! counters call start_clock ('incdrhoscf') allocate (dpsic(dffts%nnr, npol)) allocate (psi (dffts%nnr, npol)) wgt = 2.d0 * weight / omega ikk = ikks(ik) ! ! dpsi contains the perturbed wavefunctions of this k point ! evc contains the unperturbed wavefunctions of this k point ! do ibnd = 1, nbnd_occ (ikk) psi = (0.d0, 0.d0) do ig = 1, npw psi (nls (igk (ig) ), 1) = evc (ig, ibnd) psi (nls (igk (ig) ), 2) = evc (ig+npwx, ibnd) enddo CALL invfft ('Wave', psi(:,1), dffts) CALL invfft ('Wave', psi(:,2), dffts) dpsic = (0.d0, 0.d0) do ig = 1, npwq dpsic (nls (igkq (ig)), 1 ) = dpsi (ig, ibnd) dpsic (nls (igkq (ig)), 2 ) = dpsi (ig+npwx, ibnd) enddo CALL invfft ('Wave', dpsic(:,1), dffts) CALL invfft ('Wave', dpsic(:,2), dffts) do ir = 1, dffts%nnr drhoscf(ir,1)=drhoscf(ir,1)+wgt*(CONJG(psi(ir,1))*dpsic(ir,1) + & CONJG(psi(ir,2))*dpsic(ir,2) ) enddo IF (domag) THEN do ir = 1, dffts%nnr drhoscf(ir,2)=drhoscf (ir,2) + wgt *(CONJG(psi(ir,1))*dpsic(ir,2)+ & CONJG(psi(ir,2))*dpsic(ir,1) ) drhoscf(ir,3)=drhoscf (ir,3) + wgt *(CONJG(psi(ir,1))*dpsic(ir,2)- & CONJG(psi(ir,2))*dpsic(ir,1) ) * (0.d0,-1.d0) drhoscf(ir,4)=drhoscf (ir,4) + wgt *(CONJG(psi(ir,1))*dpsic(ir,1)- & CONJG(psi(ir,2))*dpsic(ir,2) ) enddo END IF enddo call addusdbec_nc (ik, weight, dpsi, dbecsum) deallocate (psi) deallocate (dpsic) call stop_clock ('incdrhoscf') return end subroutine incdrhoscf_nc PHonon/PH/q_points_wannier.f900000644000700200004540000000603212053145632015466 0ustar marsamoscm! ! Copyright (C) 2001-2007 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !------------------------------------------------ SUBROUTINE q_points_wannier ( ) !----------========------------------------------ USE kinds, ONLY : dp USE io_global, ONLY : stdout, ionode, ionode_id USE io_files, ONLY : prefix USE mp_global, ONLY : me_pool, root_pool USE mp, ONLY : mp_bcast USE disp, ONLY : nqmax, nq1, nq2, nq3, x_q, nqs USE output, ONLY : fildyn USE el_phon, ONLY : wan_index_dyn USE dfile_autoname, ONLY : dfile_get_qlist USE dfile_star, ONLY : dvscf_star USE io_files, ONLY : prefix USE control_ph, ONLY : last_q implicit none integer :: i, iq, ierr, iudyn = 26,idum,jdum integer :: iq_unit logical :: exist_gamma, check, skip_equivalence=.FALSE. logical :: exst logical, external :: check_q_points_sym real(DP), allocatable, dimension(:) :: wq INTEGER, EXTERNAL :: find_free_unit ! ! calculate the Monkhorst-Pack grid ! if( nq1 <= 0 .or. nq2 <= 0 .or. nq3 <= 0 ) & call errore('q_points_wannier','nq1 or nq2 or nq3 <= 0',1) nqs=nq1*nq2*nq3 if(last_q.lt.nqs.and.last_q.gt.0) nqs=last_q allocate (x_q(3,nqmax)) allocate(wan_index_dyn(nqs)) ! here read q_points CALL dfile_get_qlist(x_q, nqs, dvscf_star%ext, TRIM(dvscf_star%dir)//prefix, wan_index_dyn ) call mp_bcast(x_q,ionode_id) call mp_bcast(wan_index_dyn, ionode_id) ! ! Check if the Gamma point is one of the points and put ! exist_gamma = .false. do iq = 1, nqs if ( abs(x_q(1,iq)) .lt. 1.0e-10_dp .and. & abs(x_q(2,iq)) .lt. 1.0e-10_dp .and. & abs(x_q(3,iq)) .lt. 1.0e-10_dp ) then exist_gamma = .true. if (iq .ne. 1) then call errore('q_points_wannier','first q in dirfile must be Gamma',1) end if end if end do ! ! Write the q points in the output ! write(stdout, '(//5x,"Dynamical matrices for (", 3(i2,","),") & & uniform grid of q-points")') nq1, nq2, nq3 write(stdout, '(5x,"(",i4,"q-points):")') nqs write(stdout, '(5x," N xq(1) xq(2) xq(3) " )') do iq = 1, nqs write(stdout, '(5x,i3, 3f14.9)') iq, x_q(1,iq), x_q(2,iq), x_q(3,iq) end do ! IF ( .NOT. exist_gamma) & CALL errore('q_points_wannier','Gamma is not a q point',1) ! ! ... write the information on the grid of q-points to file ! IF (ionode) THEN OPEN (unit=iudyn, file=TRIM(fildyn)//'0_qstar', status='unknown', iostat=ierr) IF ( ierr > 0 ) CALL errore ('q_points_wannier','cannot open file ' & & // TRIM(fildyn) // '0_qstar', ierr) WRITE (iudyn, '(3i4)' ) nq1, nq2, nq3 WRITE (iudyn, '( i4)' ) nqs DO iq = 1, nqs WRITE (iudyn, '(3e24.15)') x_q(1,iq), x_q(2,iq), x_q(3,iq) END DO CLOSE (unit=iudyn) END IF return end subroutine q_points_wannier ! PHonon/PH/ccg_psi.f900000644000700200004540000000343412053145632013521 0ustar marsamoscm! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------- subroutine ccg_psi (lda, n, m, psi, h_diag, flag) !----------------------------------------------------------------- ! ! This routine gives a preconditioning to the linear system solver. ! The preconditioning is diagonal in reciprocal space ! ! USE kinds, only : DP USE noncollin_module, ONLY : noncolin, npol implicit none integer :: lda, n, m, flag ! input: the leading dimension of the psi vector ! input: the real dimension of the vector ! input: the number of vectors ! input: flag=1 use h_diag, flag=-1 use conjg(h_diag) complex(kind=DP) :: psi (lda*npol, m) ! inp/out: the vector to be preconditioned complex(kind=DP) :: h_diag (lda*npol, m) ! input: the preconditioning vector integer :: k, i ! counter on bands ! counter on the elements of the vector ! do k = 1, m do i = 1, n if (flag .eq. 1) then psi (i, k) = psi (i, k) * h_diag (i, k) else if (flag .eq. -1) then psi (i, k) = psi (i, k) * CONJG(h_diag (i, k)) else print*, 'flag is neither 1 nor -1. Stop' endif enddo IF (noncolin) THEN do i = 1, n if (flag .eq. 1) then psi (i+lda, k) = psi (i+lda, k) * h_diag (i+lda, k) else if (flag .eq. -1) then psi (i+lda, k) = psi (i+lda, k) * CONJG(h_diag (i+lda, k)) else print*, 'flag is neither 1 nor -1. Stop' endif end do END IF enddo return end subroutine ccg_psi PHonon/PH/solve_e_nscf.f900000644000700200004540000000577012053145632014564 0ustar marsamoscm! ! Copyright (C) 2001-208 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine solve_e_nscf( avg_iter, thresh, ik, ipol, dvscfs, auxr ) !----------------------------------------------------------------------- ! ! Solve the linear system which defines the change of the wavefunctions ! due to the electric field for a given k_point in a non self-consistent ! way. The self-consistent variation of the potential has been computed ! previously and is in dvscfs. ! use kinds, ONLY : DP USE cell_base, ONLY : tpiba2 USE klist, ONLY : xk USE fft_base, ONLY : dffts USE fft_interfaces, ONLY : fwfft, invfft USE gvect, ONLY : g USE gvecs, ONLY : nls USE wvfct, ONLY : npw, igk, g2kin, et USE wavefunctions_module, ONLY : evc USE eqv, ONLY : dpsi, dvpsi USE units_ph, ONLY : this_pcxpsi_is_on_file, lrdwf, iudwf USE qpoint, ONLY : nksq, npwq, igkq USE control_ph, ONLY : nbnd_occ implicit none ! ! Input variables ! integer :: ik, ipol ! input: k-point under consideration ! input: polarization of the electric field real(DP) :: thresh, avg_iter ! input: convergence threshold ! in/out: # of diagonalization iterations complex(DP) :: dvscfs (dffts%nnr, 3), auxr(dffts%nnr) ! input: potential on the smooth grid ! auxiliary work space ! ! Local variables ! integer :: ibnd, ir, ig, nrec ! counter on bands ! counter on mesh points ! counter on G-points ! the record number ! ! Calculates [H,x]*psi_kpoint ! dpsi (:,:) = (0.d0, 0.d0) this_pcxpsi_is_on_file(:,:)=.false. call dvpsi_e (ik, ipol) do ig = 1, npw g2kin (ig) = ( (xk (1, ik) + g(1, igk (ig)) ) **2 + & (xk (2, ik) + g(2, igk (ig)) ) **2 + & (xk (3, ik) + g(3, igk (ig)) ) **2 ) *tpiba2 enddo ! ! Calculates dvscf*psi_k in G_space, ! do ibnd = 1, nbnd_occ (ik) auxr (:) = (0.d0, 0.d0) do ig = 1, npw auxr (nls (igk (ig))) = evc (ig, ibnd) end do CALL invfft ('Wave', auxr, dffts) do ir = 1, dffts%nnr auxr (ir) = auxr(ir) * dvscfs(ir, ipol) end do CALL fwfft ('Wave', auxr, dffts) do ig = 1, npwq dvpsi (ig, ibnd) = dvpsi(ig, ibnd) + auxr(nls (igkq (ig))) enddo enddo ! ! starting value for delta_psi is read from iudwf ! nrec = (ipol - 1) * nksq + ik call davcio (dpsi, lrdwf, iudwf, nrec, -1) call pcgreen (avg_iter, thresh, ik, et (1, ik)) ! ! The pcxpsi on file could be at k+dk and cannot be used by the following ! codes that require pcxpsi at k. ! this_pcxpsi_is_on_file(ik,ipol)=.false. return end subroutine solve_e_nscf PHonon/PH/psymdvscf.f900000644000700200004540000000334212053145632014126 0ustar marsamoscm! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- SUBROUTINE psymdvscf (nper, irr, dvtosym) !----------------------------------------------------------------------- ! ! ... p-symmetrize the charge density. ! USE kinds, ONLY : DP USE noncollin_module, ONLY : nspin_mag USE modes, ONLY : nsymq, minus_q USE mp_global, ONLY : me_pool USE fft_base, ONLY : dfftp, cgather_sym ! IMPLICIT NONE ! INTEGER :: nper, irr ! the number of perturbations ! the representation under consideration COMPLEX(DP) :: dvtosym (dfftp%nnr, nspin_mag, nper) ! the potential to symmetrize !-local variable ! #if defined (__MPI) ! INTEGER :: i, is, iper, npp0 COMPLEX(DP), ALLOCATABLE :: ddvtosym (:,:,:) ! the potential to symm IF (nsymq.EQ.1.AND. (.NOT.minus_q) ) RETURN CALL start_clock ('psymdvscf') ALLOCATE (ddvtosym ( dfftp%nr1x * dfftp%nr2x * dfftp%nr3x, nspin_mag, nper)) npp0 = 1 DO i = 1, me_pool npp0 = npp0 + dfftp%npp (i) * dfftp%nnp ENDDO DO iper = 1, nper DO is = 1, nspin_mag CALL cgather_sym (dvtosym (:, is, iper), ddvtosym (:, is, iper) ) ENDDO ENDDO CALL symdvscf (nper, irr, ddvtosym) DO iper = 1, nper DO is = 1, nspin_mag CALL zcopy (dfftp%npp (me_pool+1) * dfftp%nnp, ddvtosym (npp0, is, iper), & 1, dvtosym (1, is, iper), 1) ENDDO ENDDO DEALLOCATE (ddvtosym) CALL stop_clock ('psymdvscf') #endif RETURN END SUBROUTINE psymdvscf PHonon/PH/set_asr_c.f900000644000700200004540000000210412053145632014045 0ustar marsamoscm! ! Copyright (C) 2003 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !--------------------------------------------------------------------------- SUBROUTINE set_asr_c(nat,nasr,dyn) !--------------------------------------------------------------------------- ! ! Impose Acoustic Sum Rule on the dynamical matrix ! We assume that (3*nat-1) columns have been calculated ! and that the missing column corresponds to atom nasr ! USE kinds, ONLY : DP IMPLICIT NONE INTEGER :: nat, nasr COMPLEX(DP) :: dyn(3*nat,3*nat) ! INTEGER :: na, nb, i,j COMPLEX(DP) :: sum IF (nasr.LE.0 .OR. nasr.GT.nat) RETURN DO j=1,3 DO i=1,3 DO nb=1,nat sum=(0.d0,0.d0) DO na=1,nat IF (na.NE.nasr) sum = sum + dyn(3*(na-1)+i,3*(nb-1)+j) END DO dyn(3*(nasr-1)+i,3*(nb-1)+j)= -sum END DO END DO END DO RETURN END SUBROUTINE set_asr_c PHonon/PH/addnlcc_zstar_eu_us.f900000644000700200004540000000566112053145632016131 0ustar marsamoscm! ! Copyright (C) 2001-2004 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !------------------------------------------------ SUBROUTINE addnlcc_zstar_eu_us( drhoscf ) !----------===================------------------- USE kinds, ONLY : DP USE funct, only : dft_is_gradient USE scf, only : rho, rho_core USE cell_base, ONLY : omega, alat USE lsda_mod, ONLY : nspin USE gvect, ONLY : ngm, nl, g USE fft_base, ONLY : dfftp USE noncollin_module, ONLY : nspin_lsda, nspin_gga USE efield_mod, ONLY : zstareu0 USE qpoint, ONLY : xq USE nlcc_ph, ONLY : nlcc_any USE modes, ONLY : npert, nirr USE eqv, ONLY : dmuxc USE gc_ph, ONLY: grho, dvxc_rr, dvxc_sr, dvxc_ss, dvxc_s USE mp_global, ONLY : my_pool_id IMPLICIT NONE COMPLEX(DP) :: drhoscf (dfftp%nnr,nspin,3) INTEGER :: nrtot, ipert, jpert, is, is1, irr, ir, mode, mode1 INTEGER :: imode0, npe, ipol REAL(DP) :: fac COMPLEX(DP), DIMENSION(dfftp%nnr) :: drhoc COMPLEX(DP), DIMENSION(dfftp%nnr,nspin) :: dvaux IF (.NOT.nlcc_any) RETURN IF ( my_pool_id /= 0 ) RETURN DO ipol = 1, 3 imode0 = 0 DO irr = 1, nirr npe = npert(irr) ! ! compute the exchange and correlation potential for this mode ! nrtot = dfftp%nr1 * dfftp%nr2 * dfftp%nr3 fac = 1.d0 / DBLE (nspin_lsda) DO ipert = 1, npe mode = imode0 + ipert dvaux = (0.0_dp,0.0_dp) CALL addcore (mode, drhoc) DO is = 1, nspin_lsda rho%of_r(:,is) = rho%of_r(:,is) + fac * rho_core END DO DO is = 1, nspin DO is1 = 1, nspin DO ir = 1, dfftp%nnr dvaux (ir, is) = dvaux (ir, is) + & dmuxc (ir, is, is1) * & drhoscf (ir, is1, ipol) ENDDO ENDDO END DO ! ! add gradient correction to xc, NB: if nlcc is true we need to add here ! its contribution. grho contains already the core charge ! IF ( dft_is_gradient() ) & CALL dgradcorr (rho%of_r, grho, & dvxc_rr, dvxc_sr, dvxc_ss, dvxc_s, xq, drhoscf (1,1,ipert),& dfftp%nnr, nspin, nspin_gga, nl, ngm, g, alat, dvaux) DO is = 1, nspin_lsda rho%of_r(:,is) = rho%of_r(:,is) - fac * rho_core END DO DO is = 1, nspin_lsda zstareu0(ipol,mode) = zstareu0(ipol,mode) - & omega * fac / REAL(nrtot, DP) * & DOT_PRODUCT(dvaux(1:dfftp%nnr,is),drhoc(1:dfftp%nnr)) END DO END DO imode0 = imode0 + npe END DO END DO RETURN END SUBROUTINE addnlcc_zstar_eu_us PHonon/PH/phq_summary.f900000644000700200004540000003071012053145632014454 0ustar marsamoscm! ! Copyright (C) 2001-2010 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine phq_summary !----------------------------------------------------------------------- ! ! This routine writes on output the quantities which have been read ! from the punch file, and the quantities computed in the phq_setup ! file. ! ! if iverbosity = 0 only a partial summary is done. ! ! USE kinds, ONLY : DP USE ions_base, ONLY : nat, ityp, atm, tau, ntyp => nsp, amass USE io_global, ONLY : stdout USE cell_base, ONLY : at, bg, ibrav, alat, omega, celldm USE klist, ONLY : lgauss, smearing, degauss, ngauss, nkstot, xk, wk USE fft_base, ONLY : dfftp USE gvect, ONLY : gcutm, ngm USE gvecs, ONLY : doublegrid, dual, gcutms, ngms USE fft_base, ONLY : dffts USE symm_base, ONLY : s, sr, ftau, sname, t_rev USE noncollin_module, ONLY : noncolin USE spin_orb, ONLY : lspinorb, domag USE funct, ONLY : write_dft_name USE run_info, ONLY : title USE gamma_gamma, ONLY : with_symmetry, nasr USE control_ph, ONLY : lgamma_gamma, lnoloc, lrpa, zue, epsil, ldisp, & nmix_ph, alpha_mix, tr2_ph, zeu USE freq_ph, ONLY : fpol, nfs, fiu USE partial, ONLY : atomo, nat_todo, all_comp, done_irr, comp_irr USE modes, ONLY : u, npert, irotmq, minus_q, nsymq, nirr, & name_rap_mode USE qpoint, ONLY : xq USE ramanm, ONLY : lraman, elop USE control_flags, ONLY : iverbosity USE wvfct, ONLY : ecutwfc implicit none integer :: i, mu, nu, ipol, apol, na, isymq, isym, nsymtot, & ik, irr, imode0, iu ! generic counter ! counter on modes ! counter on modes ! counter on polarizations ! counter on polarizations ! counter on atoms ! counter on symmetries ! counter on symmetries ! counter on symmetries ! counter on k points ! counter on beta functions ! counter on irreducible representation ! the first mode real(DP) :: ft1, ft2, ft3, xkg (3) ! fractionary translations ! k point in crystal coordinates ! WRITE( stdout, 100) title, ibrav, alat, omega, nat, ntyp, & ecutwfc, ecutwfc * dual, tr2_ph, alpha_mix (1), & nmix_ph 100 format (/,5x,a75,/,/,5x, & & 'bravais-lattice index = ',i12,/,5x, & & 'lattice parameter (alat) = ',f12.4,' a.u.',/,5x, & & 'unit-cell volume = ',f12.4,' (a.u.)^3',/,5x, & & 'number of atoms/cell = ',i12,/,5x, & & 'number of atomic types = ',i12,/,5x, & & 'kinetic-energy cut-off = ',f12.4,' Ry',/,5x, & & 'charge density cut-off = ',f12.4,' Ry',/,5x, & & 'convergence threshold = ',1pe12.1,/,5x, & & 'beta = ',0pf12.4,/,5x, & & 'number of iterations used = ',i12) CALL write_dft_name ( ) ! ! Here add a message if this is a noncollinear or a spin_orbit calculation ! IF (noncolin) THEN IF (lspinorb) THEN IF (domag) THEN WRITE( stdout, '(5x, "Noncollinear calculation with spin-orbit",/)') ELSE WRITE( stdout, '(5x, "Non magnetic calculation with spin-orbit",/)') ENDIF ELSE WRITE( stdout, '(5x, "Noncollinear calculation without spin-orbit",/)') END IF ELSE WRITE(stdout,'(/)') END IF ! ! and here more detailed information. Description of the unit cell ! WRITE( stdout, '(2(3x,3(2x,"celldm(",i1,")=",f11.5),/))') (i, & celldm (i) , i = 1, 6) WRITE( stdout, '(5x, & & "crystal axes: (cart. coord. in units of alat)",/, & & 3(15x,"a(",i1,") = (",3f8.4," ) ",/ ) )') (apol, & & (at (ipol, apol) , ipol = 1, 3) , apol = 1, 3) WRITE( stdout, '(5x, & &"reciprocal axes: (cart. coord. in units 2 pi/alat)",/, & & 3(15x,"b(",i1,") = (",3f8.4," ) ",/ ) )') (apol, & & (bg (ipol, apol) , ipol = 1, 3) , apol = 1, 3) ! ! description of the atoms inside the unit cell ! WRITE( stdout, '(/, 5x,"Atoms inside the unit cell: ")') WRITE( stdout, '(/,3x,"Cartesian axes")') WRITE( stdout, '(/,5x,"site n. atom mass ", & & " positions (alat units)")') WRITE( stdout, '(7x,i2,5x,a6,f8.4," tau(",i2, & & ") = (",3f11.5," )")') & &(na, atm (ityp (na) ) , amass (ityp (na) ), na, & &(tau (ipol, na) , ipol = 1, 3) , na = 1, nat) WRITE( stdout, '(/,5x,"Computing dynamical matrix for ")') WRITE( stdout, '(20x,"q = (",3f12.7," )")') (xq (ipol) , ipol = 1, 3) ! ! description of symmetries ! WRITE( stdout, * ) if (nsymq.le.1.and..not.minus_q) then WRITE( stdout, '(5x,"No symmetry!")') else if (minus_q) then WRITE( stdout, '(5x,i2," Sym.Ops. (with q -> -q+G )",/)') & nsymq + 1 else WRITE( stdout, '(5x,i2," Sym.Ops. (no q -> -q+G )",/)') nsymq endif endif if (iverbosity.eq.1) then WRITE( stdout, '(36x,"s",24x,"frac. trans.")') if (minus_q) then nsymtot = nsymq + 1 else nsymtot = nsymq endif do isymq = 1, nsymtot if (isymq.gt.nsymq) then isym = irotmq WRITE( stdout, '(/,5x,"This transformation sends q -> -q+G")') else isym = isymq endif WRITE( stdout, '(/6x,"isym = ",i2,5x,a45/)') isymq, sname (isym) IF (noncolin.and.domag) & WRITE(stdout,'(1x, "Time Reversal",i3)') t_rev(isym) if (ftau (1, isym) .ne.0.or.ftau (2, isym) .ne.0.or.ftau (3, & isym) .ne.0) then ft1 = at (1, 1) * ftau (1, isym) / dfftp%nr1 + at (1, 2) * ftau ( & 2, isym) / dfftp%nr2 + at (1, 3) * ftau (3, isym) / dfftp%nr3 ft2 = at (2, 1) * ftau (1, isym) / dfftp%nr1 + at (2, 2) * ftau ( & 2, isym) / dfftp%nr2 + at (2, 3) * ftau (3, isym) / dfftp%nr3 ft3 = at (3, 1) * ftau (1, isym) / dfftp%nr1 + at (3, 2) * ftau ( & 2, isym) / dfftp%nr2 + at (3, 3) * ftau (3, isym) / dfftp%nr3 WRITE( stdout, '(1x,"cryst.",3x,"s(",i2,") = (",3(i6,5x), & & " ) f =( ",f10.7," )")') isymq, (s (1, & & ipol, isym) , ipol = 1, 3) , DBLE (ftau (1, isym) ) / DBLE (dfftp%nr1) WRITE( stdout, '(17x," (",3(i6,5x), & & " ) ( ",f10.7," )")') (s (2, ipol, & &isym) , ipol = 1, 3) , DBLE (ftau (2, isym) ) / DBLE (dfftp%nr2) WRITE( stdout, '(17x," (",3(i6,5x), & & " ) ( ",f10.7," )"/)') (s (3, ipol, & & isym) , ipol = 1, 3) , DBLE (ftau (3, isym) ) / DBLE (dfftp%nr3) WRITE( stdout, '(1x,"cart.",4x,"s(",i2,") = (",3f11.7, & & " ) f =( ",f10.7," )")') isymq, & & (sr (1, ipol,isym) , ipol = 1, 3) , ft1 WRITE( stdout, '(17x," (",3f11.7, " ) ( ",f10.7," )")') & (sr (2, ipol,isym) , ipol = 1, 3) , ft2 WRITE( stdout, '(17x," (",3f11.7, " ) ( ",f10.7," )"/)') & & (sr (3, ipol,isym) , ipol = 1, 3) , ft3 else WRITE( stdout, '(1x,"cryst.",3x,"s(",i2,") = (",3(i6,5x), & & " )")') isymq, (s (1, ipol, isym) , ipol = & &1, 3) WRITE( stdout, '(17x," (",3(i6,5x)," )")') (s (2, ipol, isym) & , ipol = 1, 3) WRITE( stdout, '(17x," (",3(i6,5x)," )"/)') (s (3, ipol, & isym) , ipol = 1, 3) WRITE( stdout, '(1x,"cart.",4x,"s(",i2,") = (",3f11.7, " )")') & isymq, (sr (1, ipol,isym) , ipol = 1, 3) WRITE( stdout, '(17x," (",3f11.7," )")') & (sr (2, ipol,isym) , ipol = 1, 3) WRITE( stdout, '(17x," (",3f11.7," )"/)') & (sr (3, ipol,isym) , ipol = 1, 3) endif enddo endif ! ! Description of the reciprocal lattice vectors ! WRITE( stdout, '(/5x,"G cutoff =",f10.4," (", & & i7," G-vectors)"," FFT grid: (",i3, & & ",",i3,",",i3,")")') gcutm, ngm, dfftp%nr1, dfftp%nr2, dfftp%nr3 if (doublegrid) WRITE( stdout, '(5x,"G cutoff =",f10.4," (", & & i7," G-vectors)"," smooth grid: (",i3, & & ",",i3,",",i3,")")') gcutms, ngms, dffts%nr1, dffts%nr2, dffts%nr3 if (.NOT.lgauss) then WRITE( stdout, '(5x,"number of k points=",i6)') nkstot else WRITE( stdout, '(/5x,"number of k points=", i6, 2x, & & a," smearing, width (Ry)=",f8.4)') & & nkstot, TRIM(smearing), degauss endif IF (iverbosity==1 .or. (nkstot < 100 .and. .not.ldisp) ) then WRITE( stdout, '(23x,"cart. coord. in units 2pi/alat")') do ik = 1, nkstot WRITE( stdout, '(8x,"k(",i5,") = (",3f12.7,"), wk =",f12.7)') ik, & (xk (ipol, ik) , ipol = 1, 3) , wk (ik) enddo ENDIF if (iverbosity.eq.1) then WRITE( stdout, '(/23x,"cryst. coord.")') do ik = 1, nkstot do ipol = 1, 3 xkg (ipol) = at (1, ipol) * xk (1, ik) + at (2, ipol) * xk (2, & ik) + at (3, ipol) * xk (3, ik) ! xkg are the components of xk in the reciprocal lattice basis enddo WRITE( stdout, '(8x,"k(",i5,") = (",3f12.7,"), wk =",f12.7)') & ik, (xkg (ipol) , ipol = 1, 3) , wk (ik) enddo endif CALL print_ps_info ( ) IF (lgamma_gamma) & WRITE(stdout,'(/5x,"k=gamma and q=gamma tricks are used")') IF (epsil) THEN WRITE( stdout, '(//5x,"Electric field:")') IF (lgamma_gamma) THEN WRITE(stdout,'(5x,"Dielectric constant and polarizability")') ELSE WRITE( stdout, '(5x,"Dielectric constant")') END IF IF (zue.AND.zeu) THEN WRITE( stdout, '(5x,"Born effective charges in two ways ")' ) ELSEIF (zue) THEN WRITE( stdout, '(5x,"Born effective charges as d P / d u")') ELSEIF (zeu) THEN WRITE( stdout, '(5x,"Born effective charges as d Force / d E")') END IF IF (lraman) & WRITE( stdout, '(5x,"Raman tensor")') IF (elop) & WRITE( stdout, '(5x,"Electro-optic tensor")') IF (fpol) THEN WRITE( stdout, '(5x,"Frequency Dependent Polarizability at (Ry) ")' ) WRITE( stdout, '(5x,8(f9.4,"i"))') (fiu(iu), iu=nfs,1,-1) ENDIF ENDIF WRITE( stdout, '(//5x,"Atomic displacements:")') WRITE( stdout, '(5x,"There are ",i3," irreducible representations")') nirr imode0 = 0 DO irr = 1, nirr IF (done_irr (irr) .eq.1) then WRITE( stdout, '(/, 5x,"Representation ",i5,i7, & & " modes -",a," Done")') irr, npert (irr),& TRIM( name_rap_mode(imode0+1) ) ELSEIF (comp_irr (irr) .eq.1) then WRITE( stdout, '(/, 5x,"Representation ",i5,i7, & & " modes -",a," To be done")') irr, npert (irr), & TRIM( name_rap_mode(imode0+1) ) ELSEIF (comp_irr (irr) .eq.0) THEN IF (lgamma_gamma) THEN IF ((irr-1)/3+1==nasr) THEN WRITE( stdout, '(/, 5x,"Representation ",i5,i7, & & " modes - Calculated using asr")') irr, npert (irr) done_irr(irr) = 1 ELSEIF (with_symmetry(irr)==1) THEN WRITE( stdout, '(/, 5x,"Representation ",i5,i7, & & " modes - Calculated using symmetry")') irr, npert (irr) done_irr(irr) = 1 ELSE WRITE( stdout, '(/, 5x,"Representation ",i5,i7, & & " modes - Not done in this run")') irr, npert (irr) ENDIF ELSE WRITE( stdout, '(/, 5x,"Representation ",i5,i7, & & " modes -",a," Not done in this run")') irr, npert (irr), & TRIM( name_rap_mode(imode0+1) ) ENDIF ENDIF IF (iverbosity == 1) CALL write_modes(irr,imode0) imode0 = imode0 + npert(irr) ENDDO if (.not.all_comp) then WRITE( stdout, '(/,5x,"Compute atoms: ",8(i5,","))') (atomo (na) & , na = 1, nat_todo) endif write(stdout,'(/)') ! CALL flush_unit( stdout ) ! return end subroutine phq_summary PHonon/PH/setlocq.f900000644000700200004540000000744112053145632013566 0ustar marsamoscm! ! Copyright (C) 2001-2009 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !---------------------------------------------------------------------- subroutine setlocq (xq, mesh, msh, rab, r, vloc_at, zp, tpiba2, ngm, & g, omega, vloc) !---------------------------------------------------------------------- ! ! This routine computes the Fourier transform of the local ! part of the pseudopotential in the q+G vectors. ! ! The local pseudopotential of the US case is always in ! numerical form, expressed in Ry units. ! USE kinds, only : DP USE constants, ONLY : e2, fpi, pi ! implicit none ! ! first the dummy variables ! integer :: ngm, mesh, msh ! input: the number of G vectors ! input: the dimensions of the mesh ! input: mesh points for radial integration real(DP) :: xq (3), zp, rab (mesh), r (mesh), vloc_at(mesh), tpiba2,& omega, g (3, ngm), vloc (ngm) ! input: the q point ! input: valence pseudocharge ! input: the derivative of mesh points ! input: the mesh points ! input: the pseudo on the radial ! input: 2 pi / alat ! input: the volume of the unit cell ! input: the g vectors coordinates ! output: the fourier transform of the potential ! ! and the local variables ! real(DP), parameter :: eps = 1.d-8 real(DP) :: vlcp, vloc0, fac, g2a, aux (mesh), & aux1 (mesh), gx ! auxiliary variables ! gx = modulus of g vectors real(DP), external :: qe_erf ! the erf function integer :: ig, ir ! counters ! ! Pseudopotentials in numerical form (Vnl(lloc) contain the local part) ! in order to perform the Fourier transform, a term erf(r)/r is ! subtracted in real space and added again in G space ! ! first the G=0 term ! do ir = 1, msh aux (ir) = r (ir) * (r (ir) * vloc_at (ir) + zp * e2) enddo call simpson (msh, aux, rab, vloc0) ! ! here the G<>0 terms, we first compute the part of the integrand func ! indipendent of |G| in real space ! do ir = 1, msh aux1 (ir) = r (ir) * vloc_at (ir) + zp * e2 * qe_erf (r (ir) ) enddo fac = zp * e2 / tpiba2 ! ! and here we perform the integral, after multiplying for the |G| ! dependent part ! do ig = 1, ngm g2a = (xq (1) + g (1, ig) ) **2 + (xq (2) + g (2, ig) ) **2 + & (xq (3) + g (3, ig) ) **2 if (g2a < eps) then vloc (ig) = vloc0 else gx = sqrt (g2a * tpiba2) do ir = 1, msh aux (ir) = aux1 (ir) * sin (gx * r (ir) ) / gx enddo call simpson (msh, aux, rab, vlcp) ! ! here we add the analytic fourier transform of the erf function ! vlcp = vlcp - fac * exp ( - g2a * tpiba2 * 0.25d0) / g2a vloc (ig) = vlcp endif enddo vloc(:) = vloc(:) * fpi / omega return end subroutine setlocq !---------------------------------------------------------------------- subroutine setlocq_coul (xq, zp, tpiba2, ngm, g, omega, vloc) !---------------------------------------------------------------------- ! ! Fourier transform of the Coulomb potential - For all-electron ! calculations, in specific cases only, for testing purposes ! USE kinds, ONLY: DP USE constants, ONLY : fpi, e2, eps8 implicit none ! integer, intent(in) :: ngm real(DP) :: xq (3), zp, tpiba2, omega, g(3,ngm) real(DP), intent (out) :: vloc(ngm) ! real(DP) :: g2a integer :: ig do ig = 1, ngm g2a = (xq (1) + g (1, ig) ) **2 + (xq (2) + g (2, ig) ) **2 + & (xq (3) + g (3, ig) ) **2 if (g2a < eps8) then vloc (ig) = 0.d0 else vloc (ig) = - fpi * zp *e2 / omega / tpiba2 / g2a endif enddo end subroutine setlocq_coul PHonon/PH/syme2.f900000644000700200004540000000466612053145632013161 0ustar marsamoscm! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !--------------------------------------------------------------------- subroutine syme2 (dvsym) !------------------------------------------------------------------- ! ! This routine symmetrizes the second order derivative of a scalar ! funtion read in input, with respect to electric field perturbations. ! The function in input has only the six independent components. ! The correspondence between the six components and the matrix elements of ! the symmetric 3x3 tensor are given by the common variables: jab; a1j; a2j ! use kinds, only : DP USE fft_base, ONLY: dfftp USE symm_base, ONLY: nsym, s, ftau USE ramanm, ONLY: jab implicit none complex(DP) :: dvsym (dfftp%nr1x, dfftp%nr2x, dfftp%nr3x, 6) complex(DP), allocatable :: aux (:,:,:,:) ! the function to symmetrize ! auxiliary space integer :: ix, jx, kx, ri, rj, rk, irot, ip, jp, lp, mp ! define a real-space point on the grid ! the rotated points ! counter on symmetries ! counter on polarizations if (nsym.eq.1) return allocate (aux(dfftp%nr1x , dfftp%nr2x , dfftp%nr3x , 6)) do ip = 1, 6 call zcopy (dfftp%nr1x * dfftp%nr2x * dfftp%nr3x, dvsym (1, 1, 1, ip), & 1, aux (1, 1, 1, ip), 1) enddo dvsym (:,:,:,:) = (0.d0, 0.d0) ! ! symmmetrize ! do kx = 1, dfftp%nr3 do jx = 1, dfftp%nr2 do ix = 1, dfftp%nr1 do irot = 1, nsym call ruotaijk(s (1, 1, irot), ftau (1, irot), ix, jx, kx, & dfftp%nr1, dfftp%nr2, dfftp%nr3, ri, rj, rk) ! ! ruotaijk finds the rotated of ix,jx,kx with the inverse of S ! do ip = 1, 3 do jp = 1, ip do lp = 1, 3 do mp = 1, 3 dvsym (ix, jx, kx, jab (ip, jp)) = & dvsym (ix, jx, kx, jab (ip, jp)) + & DBLE (s (ip, lp, irot))* & DBLE (s (jp, mp, irot))* & aux (ri, rj, rk, jab(lp, mp)) enddo enddo enddo enddo enddo enddo enddo enddo do ip = 1, 6 call dscal (2 * dfftp%nr1x * dfftp%nr2x * dfftp%nr3x, 1.d0 / DBLE (nsym), & dvsym (1, 1, 1, ip), 1) enddo deallocate (aux) return end subroutine syme2 PHonon/PH/ramanm.f900000644000700200004540000000264512053145632013370 0ustar marsamoscm! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! MODULE ramanm ! USE kinds, ONLY : dp ! SAVE ! REAL (dp) :: eth_rps, eth_ns REAL (DP), ALLOCATABLE :: ramtns (:,:,:,:) ! raman tensor (3, 3, 3, nat) REAL (DP) :: eloptns (3,3,3), dek ! electro-optic tensor ! delta_xk used for wavefunctions derivation LOGICAL :: lraman, elop, done_lraman=.FALSE., done_elop=.FALSE. INTEGER :: iuchf, iud2w, iuba2, lrchf, lrd2w, lrba2 ! unit for chi-wavefuntion ! unit for the second derivative of the wavefunction ! unit for nscf part of the potential in scf calc. ! length of chi-wavefunction record ! length of iud2w record ! length of iuba2 record INTEGER :: jab(3,3), a1j(6), a2j(6) ! 1-D index defining a 3x3 symmetric tensor ! a1j and a2j are the two components of the ! symmetric tensor defined by jab(3,3) ! ! When dealing with a 3x3 symmetric tensor A2(i,j), the program considers a ! 6-components vector A1(k) whose components are defined by jab, a1j, a2j ! --common variables-- in the following way: A1(jab(i,j)) = A2(i,j); ! or A2(a1j(k),a2j(k)) = A2(a2j(k),a1j(k)) = A1(k) ! data jab /1, 4, 6, 4, 2, 5, 6, 5, 3/ data a1j /1, 2, 3, 1, 2, 1 / data a2j /1, 2, 3, 2, 3, 3 / ! END MODULE ramanm PHonon/PH/dynmat.f900000644000700200004540000010044412053145632013405 0ustar marsamoscm! ! Copyright (C) 2001-2012 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! Module dynamical ! ! All variables read from file that need dynamical allocation ! USE kinds, ONLY: DP complex(DP), allocatable :: dyn(:,:,:,:) real(DP), allocatable :: tau(:,:), zstar(:,:,:), dchi_dtau(:,:,:,:), & m_loc(:,:) integer, allocatable :: ityp(:) ! end Module dynamical ! !-------------------------------------------------------------------- program dynmat !-------------------------------------------------------------------- ! ! This program ! - reads a dynamical matrix file produced by the phonon code ! - adds the nonanalytical part (if Z* and epsilon are read from file), ! applies the chosen Acoustic Sum Rule (if q=0) ! - diagonalise the dynamical matrix ! - calculates IR and Raman cross sections (if Z* and Raman tensors ! are read from file, respectively) ! - writes the results to files, both for inspection and for plotting ! ! Input data (namelist "input") ! ! fildyn character input file containing the dynamical matrix ! (default: fildyn='matdyn') ! q(3) real calculate LO modes (add nonanalytic terms) along ! the direction q (cartesian axis, default: q=(0,0,0) ) ! amass(nt) real mass for atom type nt, amu ! (default: amass is read from file fildyn) ! asr character indicates the type of Acoustic Sum Rule imposed ! - 'no': no Acoustic Sum Rules imposed (default) ! - 'simple': previous implementation of the asr used ! (3 translational asr imposed by correction of ! the diagonal elements of the dynamical matrix) ! - 'crystal': 3 translational asr imposed by optimized ! correction of the dyn. matrix (projection). ! - 'one-dim': 3 translational asr + 1 rotational asr ! imposed by optimized correction of the dyn. mat. (the ! rotation axis is the direction of periodicity; it ! will work only if this axis considered is one of ! the cartesian axis). ! - 'zero-dim': 3 translational asr + 3 rotational asr ! imposed by optimized correction of the dyn. mat. ! Note that in certain cases, not all the rotational asr ! can be applied (e.g. if there are only 2 atoms in a ! molecule or if all the atoms are aligned, etc.). ! In these cases the supplementary asr are cancelled ! during the orthonormalization procedure (see below). ! Finally, in all cases except 'no' a simple correction ! on the effective charges is performed (same as in the ! previous implementation). ! axis integer indicates the rotation axis for a 1D system ! (1=Ox, 2=Oy, 3=Oz ; default =3) ! filout character output file containing frequencies and modes ! (default: filout='dynmat.out') ! filmol character as above, in a format suitable for 'molden' ! (default: filmol='dynmat.mold') ! filxsf character as above, in axsf format suitable for xcrysden ! (default: filmol='dynmat.axsf') ! USE kinds, ONLY: DP USE mp, ONLY : mp_bcast USE mp_global, ONLY : mp_startup, mp_global_end USE io_global, ONLY : ionode, ionode_id, stdout USE environment, ONLY : environment_start, environment_end USE io_dyn_mat, ONLY : read_dyn_mat_param, read_dyn_mat_header, & read_dyn_mat, read_dyn_mat_tail USE constants, ONLY : amu_ry use dynamical ! implicit none integer, parameter :: ntypx = 10 character(len=256):: fildyn, filout, filmol, filxsf character(len=3) :: atm(ntypx) character(len=10) :: asr logical :: lread, gamma complex(DP), allocatable :: z(:,:) real(DP) :: amass(ntypx), amass_(ntypx), eps0(3,3), a0, omega, & at(3,3), bg(3,3), q(3), q_(3) real(DP), allocatable :: w2(:) integer :: nat, na, nt, ntyp, iout, axis, nax, nspin_mag, ios real(DP) :: celldm(6) logical :: xmldyn, lrigid, lraman logical, external :: has_xml integer :: ibrav, nqs integer, allocatable :: itau(:) namelist /input/ amass, asr, axis, fildyn, filout, filmol, filxsf, q ! ! code is parallel-compatible but not parallel ! CALL mp_startup() CALL environment_start('DYNMAT') ! IF (ionode) CALL input_from_file ( ) ! asr = 'no' axis = 3 fildyn='matdyn' filout='dynmat.out' filmol='dynmat.mold' filxsf='dynmat.axsf' amass(:)=0.0d0 q(:)=0.0d0 ! IF (ionode) read (5,input, iostat=ios) CALL mp_bcast(ios, ionode_id) CALL errore('dynmat', 'reading input namelist', ABS(ios)) ! CALL mp_bcast(asr,ionode_id) CALL mp_bcast(axis,ionode_id) CALL mp_bcast(amass,ionode_id) CALL mp_bcast(fildyn,ionode_id) CALL mp_bcast(filout,ionode_id) CALL mp_bcast(filmol,ionode_id) CALL mp_bcast(filxsf,ionode_id) CALL mp_bcast(q,ionode_id) ! IF (ionode) inquire(file=fildyn,exist=lread) CALL mp_bcast(lread, ionode_id) IF (lread) THEN IF (ionode) WRITE(6,'(/5x,a,a)') 'Reading Dynamical Matrix from file '& , TRIM(fildyn) ELSE CALL errore('dynmat', 'File '//TRIM(fildyn)//' not found', 1) END IF ! ntyp = ntypx ! avoids spurious out-of-bound errors xmldyn=has_xml(fildyn) IF (xmldyn) THEN CALL read_dyn_mat_param(fildyn,ntyp,nat) ALLOCATE (m_loc(3,nat)) ALLOCATE (tau(3,nat)) ALLOCATE (ityp(nat)) ALLOCATE (zstar(3,3,nat)) ALLOCATE (dchi_dtau(3,3,3,nat) ) CALL read_dyn_mat_header(ntyp, nat, ibrav, nspin_mag, & celldm, at, bg, omega, atm, amass_, tau, ityp, & m_loc, nqs, lrigid, eps0, zstar, lraman, dchi_dtau) IF (nqs /= 1) CALL errore('dynmat','only q=0 matrix allowed',1) a0=celldm(1) ! define alat at = at / a0 ! bring at in units of alat ALLOCATE (dyn(3,3,nat,nat) ) CALL read_dyn_mat(nat,1,q_,dyn(:,:,:,:)) CALL read_dyn_mat_tail(nat) if(asr.ne.'no') then call set_asr ( asr, axis, nat, tau, dyn, zstar ) endif IF (ionode) THEN do nt=1, ntyp if (amass(nt) <= 0.0d0) amass(nt)=amass_(nt) end do END IF ELSE IF (ionode) THEN call readmat ( fildyn, asr, axis, nat, ntyp, atm, a0, & at, omega, amass_, eps0, q_ ) do nt=1, ntyp if (amass(nt) <= 0.0d0) amass(nt)=amass_(nt)/amu_ry end do END IF ENDIF ! IF (ionode) THEN ! ! from now on, execute on a single processor ! gamma = ( abs( q_(1)**2+q_(2)**2+q_(3)**2 ) < 1.0d-8 ) ! IF (gamma) THEN allocate (itau(nat)) do na=1,nat itau(na)=na end do call nonanal ( nat, nat, itau, eps0, q, zstar,omega, dyn ) deallocate (itau) END IF ! nax = nat allocate ( z(3*nat,3*nat), w2(3*nat) ) call dyndiag(nat,ntyp,amass,ityp,dyn,w2,z) ! if (filout.eq.' ') then iout=6 else iout=4 OPEN (unit=iout,file=filout,status='unknown',form='formatted') end if call writemodes(nax,nat,q_,w2,z,iout) if(iout .ne. 6) close(unit=iout) call writemolden (filmol, gamma, nat, atm, a0, tau, ityp, w2, z) call writexsf (filxsf, gamma, nat, atm, a0, at, tau, ityp, z) IF (gamma) call RamanIR & (nat, omega, w2, z, zstar, eps0, dchi_dtau) ENDIF ! IF (xmldyn) THEN DEALLOCATE (m_loc) DEALLOCATE (tau) DEALLOCATE (ityp) DEALLOCATE (zstar) DEALLOCATE (dchi_dtau) DEALLOCATE (dyn) ENDIF CALL environment_end('DYNMAT') ! CALL mp_global_end() end program dynmat ! !----------------------------------------------------------------------- subroutine readmat ( fildyn, asr, axis, nat, ntyp, atm, & a0, at, omega, amass, eps0, q ) !----------------------------------------------------------------------- ! USE kinds, ONLY: DP use dynamical ! implicit none character(len=256), intent(in) :: fildyn character(len=10), intent(in) :: asr integer, intent(in) :: axis integer, intent(inout) :: nat, ntyp character(len=3), intent(out) :: atm(ntyp) real(DP), intent(out) :: amass(ntyp), a0, at(3,3), omega, & eps0(3,3), q(3) ! character(len=80) :: line real(DP) :: celldm(6), dyn0r(3,3,2) integer :: ibrav, nt, na, nb, naa, nbb, i, j, k, ios logical :: qfinito, noraman ! ! noraman=.true. open (unit=1,file=fildyn,status='old',form='formatted') read(1,'(a)') line read(1,'(a)') line read(1,*) ntyp,nat,ibrav,celldm ! if (ibrav==0) then read(1,'(a)') line read(1,*) ((at(i,j),i=1,3),j=1,3) end if ! allocate ( dyn (3,3,nat,nat) ) allocate ( dchi_dtau (3,3,3,nat) ) allocate (zstar(3,3,nat) ) allocate ( tau (3,nat) ) allocate (ityp (nat) ) ! call latgen(ibrav,celldm,at(1,1),at(1,2),at(1,3),omega) a0=celldm(1) ! define alat at = at / a0 ! bring at in units of alat do nt=1,ntyp read(1,*) i,atm(nt),amass(nt) end do do na=1,nat read(1,*) i,ityp(na), (tau(j,na),j=1,3) end do read(1,'(a)') line read(1,'(a)') line read(1,'(a)') line read(1,'(a)') line read(line(11:80),*) (q(i),i=1,3) qfinito=q(1).ne.0.0 .or. q(2).ne.0.0 .or. q(3).ne.0.0 if (qfinito .and. asr .ne. 'no') & call errore('readmat','Acoustic Sum Rule for q != 0 ?',1) do na = 1,nat do nb = 1,nat read (1,*) naa, nbb if (na.ne.naa .or. nb.ne.nbb) then call errore ('readmat','mismatch in reading file',1) end if read (1,*) ((dyn0r(i,j,1), dyn0r(i,j,2), j=1,3), i=1,3) dyn(:,:,na,nb) = CMPLX( dyn0r(:,:,1), dyn0r(:,:,2) ,kind=DP) end do end do write(6,'(5x,a)') '...Force constants read' ! if (.not.qfinito) then ios=0 read(1,*,iostat=ios) read(1,'(a)',iostat=ios) line if (ios .ne. 0 .or. line(1:23).ne.' Dielectric Tensor:') then write(6,'(5x,a)') '...epsilon and Z* not read (not found on file)' do na=1,nat do j=1,3 do i=1,3 zstar(i,j,na)=0.0d0 end do end do end do do j=1,3 do i=1,3 eps0(i,j)=0.0d0 end do eps0(j,j)=1.0d0 end do else read(1,*) read(1,*) ((eps0(i,j), j=1,3), i=1,3) read(1,*) read(1,*) read(1,*) do na = 1,nat read(1,*) read(1,*) ((zstar(i,j,na), j=1,3),i=1,3) end do write(6,'(5x,a)') '...epsilon and Z* read' 20 read(1,'(a)',end=10,err=10) line if (line(1:10) == ' Raman') go to 25 go to 20 25 read(1,*,end=10,err=10) do na = 1,nat do i = 1, 3 read(1,*,end=10,err=10) read(1,*,end=10,err=10) & ((dchi_dtau(k,j,i,na), j=1,3), k=1,3) end do end do write(6,'(5x,a)') '...Raman cross sections read' noraman=.false. 10 continue end if end if if (noraman) dchi_dtau=0.d0 ! if(asr.ne.'no') then call set_asr ( asr, axis, nat, tau, dyn, zstar ) endif ! close(unit=1) ! return end subroutine readmat ! !----------------------------------------------------------------------- subroutine RamanIR (nat, omega, w2, z, zstar, eps0, dchi_dtau) !----------------------------------------------------------------------- ! ! write IR and Raman cross sections ! on input: z = eigendisplacements (normalized as ) ! zstar = effective charges (units of e) ! dchi_dtau = derivatives of chi wrt atomic displacement ! (units: A^2) USE kinds, ONLY: DP USE constants, ONLY : fpi, BOHR_RADIUS_ANGS, RY_TO_THZ, RY_TO_CMM1, amu_ry implicit none ! input integer, intent(in) :: nat real(DP) omega, w2(3*nat), zstar(3,3,nat), eps0(3,3), & dchi_dtau(3,3,3,nat), chi(3,3) complex(DP) z(3*nat,3*nat) ! local integer na, nu, ipol, jpol, lpol logical noraman real(DP), allocatable :: infrared(:), raman(:,:,:) real(DP):: polar(3), cm1thz, freq, irfac real(DP):: cmfac, alpha, beta2 ! ! cm1thz = RY_TO_THZ/RY_TO_CMM1 ! ! conversion factor for IR cross sections from ! (Ry atomic units * e^2) to (Debye/A)^2/amu ! 1 Ry mass unit = 2 * mass of one electron = 2 amu ! 1 e = 4.80324x10^(-10) esu = 4.80324 Debye/A ! (1 Debye = 10^(-18) esu*cm = 0.2081928 e*A) ! irfac = 4.80324d0**2/2.d0*amu_ry ! write (6,'(/5x,"Polarizability (A^3 units)")') ! ! correction to molecular polarizabilities from Clausius-Mossotti formula ! (for anisotropic systems epsilon is replaced by its trace) ! cmfac = 3.d0 / ( 2.d0 + (eps0(1,1) + eps0(2,2) + eps0(3,3))/3.d0 ) ! write (6,'(5x,"multiply by",f9.6," for Clausius-Mossotti correction")') cmfac do jpol=1,3 do ipol=1,3 if (ipol == jpol) then chi(ipol,jpol) = (eps0(ipol,jpol)-1.d0) else chi(ipol,jpol) = eps0(ipol,jpol) end if end do end do do ipol=1,3 write (6,'(5x,3f12.6)') (chi(ipol,jpol)*BOHR_RADIUS_ANGS**3*omega/fpi, & jpol=1,3) end do ! allocate(infrared (3*nat)) allocate(raman(3,3,3*nat)) ! noraman=.true. do nu = 1,3*nat do ipol=1,3 polar(ipol)=0.0d0 end do do na=1,nat do ipol=1,3 do jpol=1,3 polar(ipol) = polar(ipol) + & zstar(ipol,jpol,na)*z((na-1)*3+jpol,nu) end do end do end do ! infrared(nu) = 2.d0*(polar(1)**2+polar(2)**2+polar(3)**2)*irfac ! do ipol=1,3 do jpol=1,3 raman(ipol,jpol,nu)=0.0d0 do na=1,nat do lpol=1,3 raman(ipol,jpol,nu) = raman(ipol,jpol,nu) + & dchi_dtau(ipol,jpol,lpol,na) * z((na-1)*3+lpol,nu) end do end do noraman=noraman .and. abs(raman(ipol,jpol,nu)).lt.1.d-12 end do end do ! Raman cross sections are in units of bohr^4/(Ry mass unit) end do ! write (6,'(/5x,"IR activities are in (D/A)^2/amu units")') if (noraman) then write (6,'(/"# mode [cm-1] [THz] IR")') else write (6,'(5x,"Raman activities are in A^4/amu units")') write (6,'(5x,"multiply Raman by",f9.6," for Clausius-Mossotti", & & " correction")') cmfac**2 write (6,'(/"# mode [cm-1] [THz] IR Raman depol.fact")') end if ! do nu = 1,3*nat ! freq = sqrt(abs(w2(nu)))*RY_TO_CMM1 if (w2(nu).lt.0.0) freq = -freq ! ! alpha, beta2: see PRB 54, 7830 (1996) and refs quoted therein ! if (noraman) then write (6,'(i5,f10.2,2f10.4)') & nu, freq, freq*cm1thz, infrared(nu) else alpha = (raman(1,1,nu) + raman(2,2,nu) + raman(3,3,nu))/3.d0 beta2 = ( (raman(1,1,nu) - raman(2,2,nu))**2 + & (raman(1,1,nu) - raman(3,3,nu))**2 + & (raman(2,2,nu) - raman(3,3,nu))**2 + 6.d0 * & (raman(1,2,nu)**2 + raman(1,3,nu)**2 + raman(2,3,nu)**2) )/2.d0 write (6,'(i5,f10.2,2f10.4,f15.4,f10.4)') & nu, freq, freq*cm1thz, infrared(nu), & (45.d0*alpha**2 + 7.0d0*beta2)*amu_ry, & 3.d0*beta2/(45.d0*alpha**2 + 4.0d0*beta2) end if end do ! deallocate (raman) deallocate (infrared) return ! end subroutine RamanIR ! !---------------------------------------------------------------------- subroutine set_asr ( asr, axis, nat, tau, dyn, zeu ) !----------------------------------------------------------------------- ! ! Impose ASR - refined version by Nicolas Mounet ! USE kinds, ONLY: DP implicit none character(len=10), intent(in) :: asr integer, intent(in) :: axis, nat real(DP), intent(in) :: tau(3,nat) real(DP), intent(inout) :: zeu(3,3,nat) complex(DP), intent(inout) :: dyn(3,3,nat,nat) ! integer :: i,j,n,m,p,k,l,q,r,na, nb, na1, i1, j1 real(DP), allocatable:: dynr_new(:,:,:,:,:), zeu_new(:,:,:) real(DP), allocatable :: u(:,:,:,:,:) ! These are the "vectors" associated with the sum rules ! integer u_less(6*3*nat),n_less,i_less ! indices of the vectors u that are not independent to the preceding ones, ! n_less = number of such vectors, i_less = temporary parameter ! integer, allocatable :: ind_v(:,:,:) real(DP), allocatable :: v(:,:) ! These are the "vectors" associated with symmetry conditions, coded by ! indicating the positions (i.e. the four indices) of the non-zero elements ! (there should be only 2 of them) and the value of that element. ! We do so in order to use limit the amount of memory used. ! real(DP), allocatable :: w(:,:,:,:), x(:,:,:,:) real(DP) sum, scal, norm2 ! temporary vectors and parameters ! real(DP), allocatable :: zeu_u(:,:,:,:) ! These are the "vectors" associated with the sum rules on effective charges ! integer zeu_less(6*3),nzeu_less,izeu_less ! indices of the vectors zeu_u that are not independent to the preceding ! ones, nzeu_less = number of such vectors, izeu_less = temporary parameter ! real(DP), allocatable :: zeu_w(:,:,:), zeu_x(:,:,:) ! temporary vectors ! ! Initialization ! n is the number of sum rules to be considered (if asr.ne.'simple') ! 'axis' is the rotation axis in the case of a 1D system (i.e. the rotation ! axis is (Ox) if axis='1', (Oy) if axis='2' and (Oz) if axis='3') ! if ( (asr.ne.'simple') .and. (asr.ne.'crystal') .and. (asr.ne.'one-dim') & .and.(asr.ne.'zero-dim')) then call errore('set_asr','invalid Acoustic Sum Rule:' // asr, 1) endif if(asr.eq.'crystal') n=3 if(asr.eq.'one-dim') then write(6,'("asr rotation axis in 1D system= ",I4)') axis n=4 endif if(asr.eq.'zero-dim') n=6 ! ! ASR on effective charges ! if(asr.eq.'simple') then do i=1,3 do j=1,3 sum=0.0d0 do na=1,nat sum = sum + zeu(i,j,na) end do do na=1,nat zeu(i,j,na) = zeu(i,j,na) - sum/nat end do end do end do else ! generating the vectors of the orthogonal of the subspace to project ! the effective charges matrix on ! allocate ( zeu_new(3,3,nat) ) allocate (zeu_u(6*3,3,3,nat) ) zeu_u(:,:,:,:)=0.0d0 do i=1,3 do j=1,3 do na=1,nat zeu_new(i,j,na)=zeu(i,j,na) enddo enddo enddo ! p=0 do i=1,3 do j=1,3 ! These are the 3*3 vectors associated with the ! translational acoustic sum rules p=p+1 zeu_u(p,i,j,:)=1.0d0 ! enddo enddo ! if (n.eq.4) then do i=1,3 ! These are the 3 vectors associated with the ! single rotational sum rule (1D system) p=p+1 do na=1,nat zeu_u(p,i,MOD(axis,3)+1,na)=-tau(MOD(axis+1,3)+1,na) zeu_u(p,i,MOD(axis+1,3)+1,na)=tau(MOD(axis,3)+1,na) enddo ! enddo endif ! if (n.eq.6) then do i=1,3 do j=1,3 ! These are the 3*3 vectors associated with the ! three rotational sum rules (0D system - typ. molecule) p=p+1 do na=1,nat zeu_u(p,i,MOD(j,3)+1,na)=-tau(MOD(j+1,3)+1,na) zeu_u(p,i,MOD(j+1,3)+1,na)=tau(MOD(j,3)+1,na) enddo ! enddo enddo endif ! ! Gram-Schmidt orthonormalization of the set of vectors created. ! allocate ( zeu_w(3,3,nat), zeu_x(3,3,nat) ) nzeu_less=0 do k=1,p zeu_w(:,:,:)=zeu_u(k,:,:,:) zeu_x(:,:,:)=zeu_u(k,:,:,:) do q=1,k-1 r=1 do izeu_less=1,nzeu_less if (zeu_less(izeu_less).eq.q) r=0 enddo if (r.ne.0) then call sp_zeu(zeu_x,zeu_u(q,:,:,:),nat,scal) zeu_w(:,:,:) = zeu_w(:,:,:) - scal* zeu_u(q,:,:,:) endif enddo call sp_zeu(zeu_w,zeu_w,nat,norm2) if (norm2.gt.1.0d-16) then zeu_u(k,:,:,:) = zeu_w(:,:,:) / DSQRT(norm2) else nzeu_less=nzeu_less+1 zeu_less(nzeu_less)=k endif enddo ! ! ! Projection of the effective charge "vector" on the orthogonal of the ! subspace of the vectors verifying the sum rules ! zeu_w(:,:,:)=0.0d0 do k=1,p r=1 do izeu_less=1,nzeu_less if (zeu_less(izeu_less).eq.k) r=0 enddo if (r.ne.0) then zeu_x(:,:,:)=zeu_u(k,:,:,:) call sp_zeu(zeu_x,zeu_new,nat,scal) zeu_w(:,:,:) = zeu_w(:,:,:) + scal*zeu_u(k,:,:,:) endif enddo ! ! Final substraction of the former projection to the initial zeu, to get ! the new "projected" zeu ! zeu_new(:,:,:)=zeu_new(:,:,:) - zeu_w(:,:,:) call sp_zeu(zeu_w,zeu_w,nat,norm2) write(6,'(5x,"Acoustic Sum Rule: || Z*(ASR) - Z*(orig)|| = ",E15.6)') & SQRT(norm2) ! ! Check projection ! !write(6,'("Check projection of zeu")') !do k=1,p ! zeu_x(:,:,:)=zeu_u(k,:,:,:) ! call sp_zeu(zeu_x,zeu_new,nat,scal) ! if (DABS(scal).gt.1d-10) write(6,'("k= ",I8," zeu_new|zeu_u(k)= ",F15.10)') k,scal !enddo ! do i=1,3 do j=1,3 do na=1,nat zeu(i,j,na)=zeu_new(i,j,na) enddo enddo enddo deallocate (zeu_w, zeu_x) deallocate (zeu_u) deallocate (zeu_new) endif ! ! ASR on dynamical matrix ! if(asr.eq.'simple') then do i=1,3 do j=1,3 do na=1,nat sum=0.0d0 do nb=1,nat if (na.ne.nb) sum=sum + DBLE (dyn(i,j,na,nb)) end do dyn(i,j,na,na) = CMPLX(-sum, 0.d0,kind=DP) end do end do end do ! else ! generating the vectors of the orthogonal of the subspace to project ! the dyn. matrix on ! allocate (u(6*3*nat,3,3,nat,nat)) allocate (dynr_new(2,3,3,nat,nat)) u(:,:,:,:,:)=0.0d0 do i=1,3 do j=1,3 do na=1,nat do nb=1,nat dynr_new(1,i,j,na,nb) = DBLE (dyn(i,j,na,nb) ) dynr_new(2,i,j,na,nb) =AIMAG (dyn(i,j,na,nb) ) enddo enddo enddo enddo ! p=0 do i=1,3 do j=1,3 do na=1,nat ! These are the 3*3*nat vectors associated with the ! translational acoustic sum rules p=p+1 do nb=1,nat u(p,i,j,na,nb)=1.0d0 enddo ! enddo enddo enddo ! if (n.eq.4) then do i=1,3 do na=1,nat ! These are the 3*nat vectors associated with the ! single rotational sum rule (1D system) p=p+1 do nb=1,nat u(p,i,axis,na,nb)=0.0d0 u(p,i,MOD(axis,3)+1,na,nb)=-tau(MOD(axis+1,3)+1,nb) u(p,i,MOD(axis+1,3)+1,na,nb)=tau(MOD(axis,3)+1,nb) enddo ! enddo enddo endif ! if (n.eq.6) then do i=1,3 do j=1,3 do na=1,nat ! These are the 3*3*nat vectors associated with the ! three rotational sum rules (0D system - typ. molecule) p=p+1 do nb=1,nat u(p,i,j,na,nb)=0.0d0 u(p,i,MOD(j,3)+1,na,nb)=-tau(MOD(j+1,3)+1,nb) u(p,i,MOD(j+1,3)+1,na,nb)=tau(MOD(j,3)+1,nb) enddo ! enddo enddo enddo endif ! allocate (ind_v(9*nat*nat,2,4)) allocate (v(9*nat*nat,2)) m=0 do i=1,3 do j=1,3 do na=1,nat do nb=1,nat ! These are the vectors associated with the symmetry constraints q=1 l=1 do while((l.le.m).and.(q.ne.0)) if ((ind_v(l,1,1).eq.i).and.(ind_v(l,1,2).eq.j).and. & (ind_v(l,1,3).eq.na).and.(ind_v(l,1,4).eq.nb)) q=0 if ((ind_v(l,2,1).eq.i).and.(ind_v(l,2,2).eq.j).and. & (ind_v(l,2,3).eq.na).and.(ind_v(l,2,4).eq.nb)) q=0 l=l+1 enddo if ((i.eq.j).and.(na.eq.nb)) q=0 if (q.ne.0) then m=m+1 ind_v(m,1,1)=i ind_v(m,1,2)=j ind_v(m,1,3)=na ind_v(m,1,4)=nb v(m,1)=1.0d0/DSQRT(2.0d0) ind_v(m,2,1)=j ind_v(m,2,2)=i ind_v(m,2,3)=nb ind_v(m,2,4)=na v(m,2)=-1.0d0/DSQRT(2.0d0) endif enddo enddo enddo enddo ! ! Gram-Schmidt orthonormalization of the set of vectors created. ! Note that the vectors corresponding to symmetry constraints are already ! orthonormalized by construction. ! allocate ( w(3,3,nat,nat), x(3,3,nat,nat)) n_less=0 do k=1,p w(:,:,:,:)=u(k,:,:,:,:) x(:,:,:,:)=u(k,:,:,:,:) do l=1,m ! call sp2(x,v(l,:),ind_v(l,:,:),nat,scal) do r=1,2 i=ind_v(l,r,1) j=ind_v(l,r,2) na=ind_v(l,r,3) nb=ind_v(l,r,4) w(i,j,na,nb)=w(i,j,na,nb)-scal*v(l,r) enddo enddo if (k.le.(9*nat)) then na1=MOD(k,nat) if (na1.eq.0) na1=nat j1=MOD((k-na1)/nat,3)+1 i1=MOD((((k-na1)/nat)-j1+1)/3,3)+1 else q=k-9*nat if (n.eq.4) then na1=MOD(q,nat) if (na1.eq.0) na1=nat i1=MOD((q-na1)/nat,3)+1 else na1=MOD(q,nat) if (na1.eq.0) na1=nat j1=MOD((q-na1)/nat,3)+1 i1=MOD((((q-na1)/nat)-j1+1)/3,3)+1 endif endif do q=1,k-1 r=1 do i_less=1,n_less if (u_less(i_less).eq.q) r=0 enddo if (r.ne.0) then call sp3(x,u(q,:,:,:,:),i1,na1,nat,scal) w(:,:,:,:) = w(:,:,:,:) - scal* u(q,:,:,:,:) endif enddo call sp1(w,w,nat,norm2) if (norm2.gt.1.0d-16) then u(k,:,:,:,:) = w(:,:,:,:) / DSQRT(norm2) else n_less=n_less+1 u_less(n_less)=k endif enddo ! ! Projection of the dyn. "vector" on the orthogonal of the ! subspace of the vectors verifying the sum rules and symmetry contraints ! w(:,:,:,:)=0.0d0 do l=1,m call sp2(dynr_new(1,:,:,:,:),v(l,:),ind_v(l,:,:),nat,scal) do r=1,2 i=ind_v(l,r,1) j=ind_v(l,r,2) na=ind_v(l,r,3) nb=ind_v(l,r,4) w(i,j,na,nb)=w(i,j,na,nb)+scal*v(l,r) enddo enddo do k=1,p r=1 do i_less=1,n_less if (u_less(i_less).eq.k) r=0 enddo if (r.ne.0) then x(:,:,:,:)=u(k,:,:,:,:) call sp1(x,dynr_new(1,:,:,:,:),nat,scal) w(:,:,:,:) = w(:,:,:,:) + scal* u(k,:,:,:,:) endif enddo ! ! Final substraction of the former projection to the initial dyn, ! to get the new "projected" dyn ! dynr_new(1,:,:,:,:)=dynr_new(1,:,:,:,:) - w(:,:,:,:) call sp1(w,w,nat,norm2) write(6,'(5x,"Acoustic Sum Rule: ||dyn(ASR) - dyn(orig)||= ",E15.6)') & DSQRT(norm2) ! ! Check projection ! !write(6,'("Check projection")') !do l=1,m ! call sp2(dynr_new(1,:,:,:,:),v(l,:),ind_v(l,:,:),nat,scal) ! if (DABS(scal).gt.1d-10) write(6,'("l= ",I8," dyn|v(l)= ",F15.10)') l,scal !enddo !do k=1,p ! x(:,:,:,:)=u(k,:,:,:,:) ! call sp1(x,dynr_new(1,:,:,:,:),nat,scal) ! if (DABS(scal).gt.1d-10) write(6,'("k= ",I8," dyn|u(k)= ",F15.10)') k,scal !enddo ! deallocate ( w, x ) deallocate ( v ) deallocate ( ind_v ) deallocate ( u ) ! do i=1,3 do j=1,3 do na=1,nat do nb=1,nat dyn (i,j,na,nb) = & CMPLX(dynr_new(1,i,j,na,nb), dynr_new(2,i,j,na,nb) ,kind=DP) enddo enddo enddo enddo deallocate ( dynr_new ) endif ! return end subroutine set_asr ! ! !---------------------------------------------------------------------- subroutine sp_zeu(zeu_u,zeu_v,nat,scal) !----------------------------------------------------------------------- ! ! does the scalar product of two effective charges matrices zeu_u and zeu_v ! (considered as vectors in the R^(3*3*nat) space, and coded in the usual way) ! USE kinds, ONLY: DP implicit none integer i,j,na,nat real(DP) zeu_u(3,3,nat) real(DP) zeu_v(3,3,nat) real(DP) scal ! ! scal=0.0d0 do i=1,3 do j=1,3 do na=1,nat scal=scal+zeu_u(i,j,na)*zeu_v(i,j,na) enddo enddo enddo ! return ! end subroutine sp_zeu ! ! !---------------------------------------------------------------------- subroutine sp1(u,v,nat,scal) !----------------------------------------------------------------------- ! ! does the scalar product of two dyn. matrices u and v (considered as ! vectors in the R^(3*3*nat*nat) space, and coded in the usual way) ! USE kinds, ONLY: DP implicit none integer i,j,na,nb,nat real(DP) u(3,3,nat,nat) real(DP) v(3,3,nat,nat) real(DP) scal ! ! scal=0.0d0 do i=1,3 do j=1,3 do na=1,nat do nb=1,nat scal=scal+u(i,j,na,nb)*v(i,j,na,nb) enddo enddo enddo enddo ! return ! end subroutine sp1 ! !---------------------------------------------------------------------- subroutine sp2(u,v,ind_v,nat,scal) !----------------------------------------------------------------------- ! ! does the scalar product of two dyn. matrices u and v (considered as ! vectors in the R^(3*3*nat*nat) space). u is coded in the usual way ! but v is coded as explained when defining the vectors corresponding to the ! symmetry constraints ! USE kinds, ONLY: DP implicit none integer i,nat real(DP) u(3,3,nat,nat) integer ind_v(2,4) real(DP) v(2) real(DP) scal ! ! scal=0.0d0 do i=1,2 scal=scal+u(ind_v(i,1),ind_v(i,2),ind_v(i,3),ind_v(i,4))*v(i) enddo ! return ! end subroutine sp2 ! !---------------------------------------------------------------------- subroutine sp3(u,v,i,na,nat,scal) !----------------------------------------------------------------------- ! ! like sp1, but in the particular case when u is one of the u(k)%vec ! defined in set_asr (before orthonormalization). In this case most of the ! terms are zero (the ones that are not are characterized by i and na), so ! that a lot of computer time can be saved (during Gram-Schmidt). ! USE kinds, ONLY: DP implicit none integer i,j,na,nb,nat real(DP) u(3,3,nat,nat) real(DP) v(3,3,nat,nat) real(DP) scal ! ! scal=0.0d0 do j=1,3 do nb=1,nat scal=scal+u(i,j,na,nb)*v(i,j,na,nb) enddo enddo ! return ! end subroutine sp3 PHonon/PH/set_drhoc.f900000644000700200004540000000505612053145632014066 0ustar marsamoscm! ! Copyright (C) 2001-2007 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !--------------------------------------------------------------------- subroutine set_drhoc (q,drc) !--------------------------------------------------------------------- ! calculate the fourier trasform of the core charge for all pseudo ! without structure factor and put it in drc, at q point ! used to calculate derivatives of the core charge ! USE kinds, ONLY : DP USE constants, ONLY : fpi USE cell_base, ONLY : omega, tpiba2 USE gvect, ONLY : g, ngm USE ions_base, ONLY : ntyp => nsp USE atom, ONLY : msh, rgrid USE uspp_param,ONLY : upf USE nlcc_ph, ONLY : nlcc_any ! IMPLICIT NONE ! input/output REAL(DP),INTENT(in) :: q(3) ! the q-point used for structure factor COMPLEX(DP),INTENT(inout) :: drc(ngm,ntyp) ! fourier-transform of core charge at q ! ! local variables REAL(DP) :: gq2, & ! |q+g|**2 (atomic units) gx, & ! |q+g| rhocgip,& ! workspace rhocgnt ! workspace INTEGER :: ir, & ! counter on radial mesh points ng, & ! counter on plane waves nt, & ! counter on atomic types ndm ! max radial grid size (of any atomic type) REAL(DP),ALLOCATABLE :: aux (:) IF ( .not. nlcc_any ) RETURN CALL start_clock('set_drhoc') ! drc (:,:) = (0.d0, 0.d0) ! ndm = MAXVAL (msh(1:ntyp)) ALLOCATE (aux (ndm)) ! do ng = 1, ngm gq2 = (g (1, ng) + q (1) ) **2 + (g (2, ng) + q (2) ) **2 + & (g (3, ng) + q (3) ) **2 gq2 = gq2 * tpiba2 do nt = 1, ntyp rhocgnt = 0._dp if ( upf(nt)%nlcc ) then if (gq2 < 1.0d-8) then do ir = 1, msh (nt) aux (ir) = rgrid(nt)%r(ir) **2 * upf(nt)%rho_atc(ir) enddo call simpson (msh (nt), aux, rgrid(nt)%rab, rhocgip) else gx = sqrt (gq2) call sph_bes (msh (nt), rgrid(nt)%r, gx, 0, aux) do ir = 1, msh (nt) aux (ir) = rgrid(nt)%r(ir) **2 * upf(nt)%rho_atc(ir) * aux(ir) enddo call simpson (msh (nt), aux, rgrid(nt)%rab, rhocgip) endif rhocgnt = rhocgip * fpi endif drc (ng, nt) = rhocgnt / omega enddo enddo DEALLOCATE(aux) CALL stop_clock('set_drhoc') RETURN END SUBROUTINE set_drhoc PHonon/PH/write_rec.f900000644000700200004540000001147312053145632014077 0ustar marsamoscm! ! Copyright (C) 2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! MODULE recover_mod IMPLICIT NONE ! SAVE ! PRIVATE INTEGER :: iunrec=99 PUBLIC :: write_rec, read_rec, clean_recover CONTAINS !----------------------------------------------------------------------- SUBROUTINE write_rec(where, irr, dr2, iter, convt, npe, dvscfin, & drhoscfh, dbecsum) !----------------------------------------------------------------------- ! ! This routine saves the information needed to recover the phonon ! USE kinds, ONLY : DP USE ions_base, ONLY : nat USE uspp_param, ONLY : nhm USE lsda_mod, ONLY : nspin USE units_ph, ONLY : this_pcxpsi_is_on_file USE noncollin_module, ONLY : nspin_mag USE nlcc_ph, ONLY : nlcc_any USE qpoint, ONLY : nksq USE fft_base, ONLY : dfftp USE uspp, ONLY : okvan USE phus, ONLY : int1, int2, int3 USE eqv, ONLY : drhoscfs USE control_ph, ONLY : where_rec, rec_code, reduce_io USE ph_restart, ONLY : ph_writefile USE efield_mod, ONLY : zstareu0, zstarue0 USE io_files, ONLY : seqopn IMPLICIT NONE CHARACTER(LEN=10), INTENT(IN) :: where INTEGER, INTENT(IN) :: irr, iter, npe LOGICAL, INTENT(IN) :: convt REAL(DP), INTENT(IN) :: dr2 COMPLEX(DP), INTENT(IN) :: dvscfin(dfftp%nnr,nspin_mag,npe) COMPLEX(DP), INTENT(IN), OPTIONAL :: drhoscfh (dfftp%nnr, nspin_mag, npe) COMPLEX(DP), INTENT(IN), OPTIONAL :: dbecsum((nhm*(nhm+1))/2,nat,nspin_mag,npe) LOGICAL :: exst CALL start_clock ('write_rec') where_rec=where CALL ph_writefile('data',0) IF (where_rec=='done_drhod') CALL ph_writefile('data_dyn',irr) CALL seqopn (iunrec, 'recover', 'unformatted', exst) ! ! info on current iteration (iter=0 potential mixing not available) ! IF (reduce_io.or.convt) THEN WRITE (iunrec) 0, dr2, convt ELSE WRITE (iunrec) iter, dr2, convt ENDIF WRITE (iunrec) this_pcxpsi_is_on_file WRITE (iunrec) zstareu0, zstarue0 WRITE (iunrec) dvscfin IF (PRESENT(drhoscfh).AND.convt.AND.nlcc_any) WRITE (iunrec) drhoscfh IF (convt.AND.ALLOCATED(drhoscfs)) WRITE(iunrec) drhoscfs IF (PRESENT(dbecsum)) WRITE(iunrec) dbecsum IF (okvan) WRITE (iunrec) int1, int2, int3 CLOSE (UNIT = iunrec, STATUS = 'keep') rec_code = 0 CALL stop_clock ('write_rec') RETURN END SUBROUTINE write_rec SUBROUTINE read_rec(dr2, iter0, npe, dvscfin, dvscfins, drhoscfh, dbecsum) ! ! General restart reading routine ! USE kinds, ONLY : DP USE ions_base, ONLY : nat USE uspp_param, ONLY : nhm USE gvecs, ONLY : doublegrid USE fft_base, ONLY : dfftp, dffts USE uspp, ONLY : okvan USE lsda_mod, ONLY : nspin USE noncollin_module, ONLY : noncolin, nspin_mag USE units_ph, ONLY : this_pcxpsi_is_on_file USE control_ph, ONLY : ext_recover, convt USE nlcc_ph, ONLY : nlcc_any USE eqv, ONLY : drhoscfs USE efield_mod, ONLY : zstareu0, zstarue0 USE phus, ONLY : int1, int2, int3 USE io_files, ONLY : seqopn IMPLICIT NONE INTEGER, INTENT(OUT) :: iter0 INTEGER, INTENT(IN) :: npe REAL(DP), INTENT(OUT) :: dr2 COMPLEX(DP), INTENT(OUT) :: dvscfin (dfftp%nnr, nspin_mag, npe) COMPLEX(DP), INTENT(OUT) :: dvscfins (dffts%nnr, nspin_mag, npe) COMPLEX(DP), INTENT(OUT), OPTIONAL :: drhoscfh (dfftp%nnr, nspin_mag, npe) COMPLEX(DP), INTENT(OUT), OPTIONAL :: dbecsum((nhm*(nhm+1))/2,nat,nspin_mag,npe) INTEGER :: is, ipol LOGICAL :: exst CALL start_clock ('read_rec') CALL seqopn (iunrec, 'recover', 'unformatted', exst) READ (iunrec) iter0, dr2, convt READ (iunrec) this_pcxpsi_is_on_file READ (iunrec) zstareu0, zstarue0 READ (iunrec) dvscfin IF (convt.AND.nlcc_any) READ(iunrec) drhoscfh IF (convt.AND.ALLOCATED(drhoscfs)) READ(iunrec) drhoscfs IF (PRESENT(dbecsum)) READ(iunrec) dbecsum IF (okvan) THEN READ (iunrec) int1, int2, int3 IF (noncolin) THEN CALL set_int12_nc(0) CALL set_int3_nc(npe) END IF END IF CLOSE (UNIT = iunrec, STATUS = 'keep') IF (doublegrid) THEN DO is=1,nspin_mag DO ipol=1,npe CALL cinterpolate (dvscfin(1,is,ipol), dvscfins(1,is,ipol), -1) END DO END DO END IF ext_recover=.FALSE. CALL stop_clock ('read_rec') RETURN END SUBROUTINE read_rec SUBROUTINE clean_recover() ! USE io_files, ONLY : seqopn ! IMPLICIT NONE LOGICAL :: exst ! CALL seqopn( iunrec, 'recover', 'UNFORMATTED', exst ) ! CLOSE( UNIT = iunrec, STATUS = 'DELETE' ) ! END SUBROUTINE clean_recover END MODULE recover_mod PHonon/PH/setup_dgc.f900000644000700200004540000001411612053145632014066 0ustar marsamoscm! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine setup_dgc !----------------------------------------------------------------------- ! Allocate and setup all variable needed in the gradient correction case ! ! GGA+LSDA is allowed. ADC (September 1999). ! GGA+LSDA+NLCC is allowed. ADC (November 1999). ! GGA+noncollinear+NLCC is allowed. ADC (June 2007). ! USE constants,ONLY : e2 USE fft_base, ONLY : dfftp USE fft_interfaces, ONLY: fwfft USE gvect, ONLY : ngm, g, nl USE spin_orb, ONLY : domag USE scf, ONLY : rho, rho_core, rhog_core USE noncollin_module, ONLY : noncolin, ux, nspin_gga, nspin_mag USE wavefunctions_module, ONLY : psic USE kinds, only : DP use funct, only : dft_is_gradient, gcxc, gcx_spin, gcc_spin, dgcxc, & dgcxc_spin USE gc_ph, ONLY: grho, gmag, dvxc_rr, dvxc_sr, dvxc_ss, dvxc_s, & vsgga, segni USE nlcc_ph, ONLY : nlcc_any implicit none integer :: k, is, ipol, jpol, ir real(DP) :: grho2 (2), rh, zeta, grh2, fac, sx, sc, & v1x, v2x, v1c, v2c, vrrx, vsrx, vssx, vrrc, vsrc, vssc, v1xup, & v1xdw, v2xup, v2xdw, v1cup, v1cdw, vrrxup, vrrxdw, vrsxup, vrsxdw, & vssxup, vssxdw, vrrcup, vrrcdw, vrscup, vrscdw, vrzcup, vrzcdw, & amag, seg, seg0 COMPLEX(DP), ALLOCATABLE :: rhogout(:,:) real(DP), allocatable :: rhoout(:,:) real (DP), parameter :: epsr = 1.0d-6, epsg = 1.0d-10 if ( .not. dft_is_gradient() ) return IF (noncolin.AND.domag) THEN allocate (segni (dfftp%nnr)) allocate (vsgga (dfftp%nnr)) allocate (gmag (3, dfftp%nnr, nspin_mag)) gmag=0.0_dp ENDIF allocate (dvxc_rr(dfftp%nnr, nspin_gga , nspin_gga)) allocate (dvxc_sr(dfftp%nnr, nspin_gga , nspin_gga)) allocate (dvxc_ss(dfftp%nnr, nspin_gga , nspin_gga)) allocate (dvxc_s (dfftp%nnr, nspin_gga , nspin_gga)) allocate (grho ( 3 , dfftp%nnr, nspin_gga)) allocate (rhoout ( dfftp%nnr, nspin_gga)) dvxc_rr(:,:,:) = 0.d0 dvxc_sr(:,:,:) = 0.d0 dvxc_ss(:,:,:) = 0.d0 dvxc_s (:,:,:) = 0.d0 grho (:,:,:) = 0.d0 ! ! add rho_core ! fac = 1.d0 / DBLE (nspin_gga) IF (noncolin.and.domag) THEN allocate(rhogout(ngm,nspin_mag)) call compute_rho(rho%of_r,rhoout,segni,dfftp%nnr) DO is = 1, nspin_gga ! if (nlcc_any) rhoout(:,is) = fac * rho_core(:) + rhoout(:,is) psic(:) = rhoout(:,is) ! CALL fwfft ('Dense', psic, dfftp) ! rhogout(:,is) = psic(nl(:)) ! ! CALL gradrho(dfftp%nnr, rhogout(1,is), ngm, g, nl, grho(1,1,is) ) ! END DO DEALLOCATE(rhogout) ELSE do is = 1, nspin_gga rhoout(:,is) = rho%of_r(:,is) enddo if (nlcc_any) then do is = 1, nspin_gga rhoout(:,is) = fac * rho_core(:) + rho%of_r(:,is) rho%of_g(:,is) = fac * rhog_core(:) + rho%of_g(:,is) enddo endif do is = 1, nspin_gga call gradrho (dfftp%nnr, rho%of_g (1, is), ngm, g, nl, grho (1, 1, is) ) enddo END IF do k = 1, dfftp%nnr grho2 (1) = grho (1, k, 1) **2 + grho (2, k, 1) **2 + grho (3, k, 1) **2 if (nspin_gga == 1) then if (abs (rhoout (k, 1) ) > epsr .and. grho2 (1) > epsg) then call gcxc (rhoout (k, 1), grho2(1), sx, sc, v1x, v2x, v1c, v2c) call dgcxc (rhoout (k, 1), grho2(1), vrrx, vsrx, vssx, vrrc, & vsrc, vssc) dvxc_rr (k, 1, 1) = e2 * (vrrx + vrrc) dvxc_sr (k, 1, 1) = e2 * (vsrx + vsrc) dvxc_ss (k, 1, 1) = e2 * (vssx + vssc) dvxc_s (k, 1, 1) = e2 * (v2x + v2c) endif else grho2 (2) = grho(1, k, 2) **2 + grho(2, k, 2) **2 + grho(3, k, 2) **2 rh = rhoout (k, 1) + rhoout (k, 2) grh2 = (grho (1, k, 1) + grho (1, k, 2) ) **2 + (grho (2, k, 1) & + grho (2, k, 2) ) **2 + (grho (3, k, 1) + grho (3, k, 2) ) ** 2 call gcx_spin (rhoout (k, 1), rhoout (k, 2), grho2 (1), grho2 (2), & sx, v1xup, v1xdw, v2xup, v2xdw) call dgcxc_spin (rhoout (k, 1), rhoout (k, 2), grho (1, k, 1), & grho (1, k, 2), vrrxup, vrrxdw, vrsxup, vrsxdw, vssxup, vssxdw, & vrrcup, vrrcdw, vrscup, vrscdw, vssc, vrzcup, vrzcdw) if (rh > epsr) then zeta = (rhoout (k, 1) - rhoout (k, 2) ) / rh call gcc_spin (rh, zeta, grh2, sc, v1cup, v1cdw, v2c) dvxc_rr (k, 1, 1) = e2 * (vrrxup + vrrcup + vrzcup * & (1.d0 - zeta) / rh) dvxc_rr (k, 1, 2) = e2 * (vrrcup - vrzcup * (1.d0 + zeta) / rh) dvxc_rr (k, 2, 1) = e2 * (vrrcdw + vrzcdw * (1.d0 - zeta) / rh) dvxc_rr (k, 2, 2) = e2 * (vrrxdw + vrrcdw - vrzcdw * & (1.d0 + zeta) / rh) dvxc_s (k, 1, 1) = e2 * (v2xup + v2c) dvxc_s (k, 1, 2) = e2 * v2c dvxc_s (k, 2, 1) = e2 * v2c dvxc_s (k, 2, 2) = e2 * (v2xdw + v2c) else dvxc_rr (k, 1, 1) = 0.d0 dvxc_rr (k, 1, 2) = 0.d0 dvxc_rr (k, 2, 1) = 0.d0 dvxc_rr (k, 2, 2) = 0.d0 dvxc_s (k, 1, 1) = 0.d0 dvxc_s (k, 1, 2) = 0.d0 dvxc_s (k, 2, 1) = 0.d0 dvxc_s (k, 2, 2) = 0.d0 endif dvxc_sr (k, 1, 1) = e2 * (vrsxup + vrscup) dvxc_sr (k, 1, 2) = e2 * vrscup dvxc_sr (k, 2, 1) = e2 * vrscdw dvxc_sr (k, 2, 2) = e2 * (vrsxdw + vrscdw) dvxc_ss (k, 1, 1) = e2 * (vssxup + vssc) dvxc_ss (k, 1, 2) = e2 * vssc dvxc_ss (k, 2, 1) = e2 * vssc dvxc_ss (k, 2, 2) = e2 * (vssxdw + vssc) endif enddo if (noncolin.and.domag) then call compute_vsgga(rhoout, grho, vsgga) else if (nlcc_any) then do is = 1, nspin_gga rho%of_g(:,is) = rho%of_g(:,is) - fac * rhog_core(:) enddo endif endif DEALLOCATE(rhoout) return end subroutine setup_dgc PHonon/PH/tra_write_matrix.f900000644000700200004540000000260412053145632015474 0ustar marsamoscm! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . !----------------------------------------------------------------------- subroutine tra_write_matrix (alpha, adyn, u, nat) !----------------------------------------------------------------------- USE io_global, ONLY : stdout USE kinds, only : DP USE cell_base, only : at, bg USE symm_base, only : s, irt, invs USE modes, only : rtau, nsymq, irotmq, minus_q USE qpoint, only : xq implicit none ! ! This routine writes on output the symmetrized dynamical matrix in ! cartesian coordinates. The input matrix adyn is in the basis of ! the modes. ! On output adyn is unchanged ! integer :: i, j, na, nb, nat complex(DP) :: adyn (3 * nat, 3 * nat), u (3 * nat, 3 * nat) complex(DP) :: auxdyn (3*nat, 3*nat) character (len=*) :: alpha auxdyn=adyn CALL symdyn_munu_new (auxdyn, u, xq, s, invs, rtau, irt, at, bg, & nsymq, nat, irotmq, minus_q) WRITE( stdout, '(a)') alpha do na = 1, nat do nb = 1, nat WRITE( stdout, '(2i4)') na, nb do i = 1, 3 WRITE( stdout, '(6f12.7)') (auxdyn(3*(na-1)+i, 3*(nb-1)+j),j=1,3) enddo enddo enddo return end subroutine tra_write_matrix PHonon/PH/dvpsi_e.f900000644000700200004540000001130012053145632013532 0ustar marsamoscm! ! Copyright (C) 2001-2009 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !---------------------------------------------------------------------- subroutine dvpsi_e (ik, ipol) !---------------------------------------------------------------------- ! ! On output: dvpsi contains P_c^+ x | psi_ik > in crystal axis ! (projected on at(*,ipol) ) ! ! dvpsi is READ from file if this_pcxpsi_is_on_file(ik,ipol)=.true. ! otherwise dvpsi is COMPUTED and WRITTEN on file (vkb,evc,igk must be set) ! USE kinds, ONLY : DP USE cell_base, ONLY : tpiba2 USE io_global, ONLY : stdout USE klist, ONLY : xk USE gvect, ONLY : g USE wvfct, ONLY : npw, npwx, nbnd, igk, g2kin, et USE wavefunctions_module, ONLY: evc USE noncollin_module,ONLY : noncolin, npol USE becmod, ONLY : bec_type, becp, calbec, & allocate_bec_type, deallocate_bec_type USE uspp, ONLY : okvan, nkb, vkb USE uspp_param, ONLY : nh, nhm USE ramanm, ONLY : eth_rps USE eqv, ONLY : dpsi, dvpsi, eprec USE phus, ONLY : becp1 USE qpoint, ONLY : nksq, npwq USE units_ph, ONLY : this_pcxpsi_is_on_file, lrcom, iucom, & lrebar, iuebar USE control_ph, ONLY : nbnd_occ implicit none ! integer, intent(IN) :: ipol, ik ! ! Local variables ! integer :: ig, na, ibnd, jbnd, ikb, jkb, nt, lter, ih, jh, ijkb0, & nrec, is, js, ijs ! counters real(DP), allocatable :: h_diag (:,:) ! the diagonal part of h_scf type(bec_type) :: becp2 ! the scalar products complex(DP), allocatable :: spsi(:,:) real(DP) :: anorm, thresh ! preconditioning cut-off ! the desired convergence of linter logical :: conv_root ! true if convergence has been achieved external ch_psi_all, cg_psi ! call start_clock ('dvpsi_e') dpsi=(0.d0, 0.d0) dvpsi=(0.d0, 0.d0) if (this_pcxpsi_is_on_file(ik,ipol)) then nrec = (ipol - 1)*nksq + ik call davcio(dvpsi, lrebar, iuebar, nrec, -1) call stop_clock ('dvpsi_e') return end if ! call allocate_bec_type ( nkb, nbnd, becp2) ! calculate the commutator [H,x_ipol] psi > and store it in dpsi ! dvpsi used as workspace call commutator_Hx_psi (ik, nbnd_occ(ik), becp1(ik), becp2, ipol, dpsi, dvpsi ) ! ! orthogonalize dpsi to the valence subspace: ps = ! Apply -P^+_c ! NB it uses dvpsi as workspace ! CALL orthogonalize(dpsi, evc, ik, ik, dvpsi, npwq) dpsi=-dpsi ! ! dpsi contains P^+_c [H-eS,x] psi_v for the three crystal polarizations ! Now solve the linear systems (H-e_vS)*P_c(x*psi_v)=P_c^+ [H-e_vS,x]*psi_v ! do ig = 1, npw g2kin (ig) = SUM((xk(1:3,ik) +g (1:3, igk (ig)) ) **2) *tpiba2 enddo allocate (h_diag( npwx*npol, nbnd)) h_diag=0.d0 do ibnd = 1, nbnd_occ (ik) do ig = 1, npw h_diag (ig, ibnd) = 1.d0 / max (1.0d0, g2kin (ig) / eprec (ibnd,ik) ) enddo IF (noncolin) THEN do ig = 1, npw h_diag (ig+npwx, ibnd) = 1.d0/max(1.0d0,g2kin(ig)/eprec(ibnd,ik)) enddo END IF enddo ! dvpsi(:,:) = (0.d0, 0.d0) ! thresh = eth_rps call cgsolve_all (ch_psi_all, cg_psi, et (1, ik), dpsi, dvpsi, & h_diag, npwx, npw, thresh, ik, lter, conv_root, anorm, & nbnd_occ (ik), npol) if (.not.conv_root) WRITE( stdout, '(5x,"ik",i4," ibnd",i4, & & " linter: root not converged ",e10.3)') & ik, ibnd, anorm ! CALL flush_unit( stdout ) deallocate (h_diag) ! ! we have now obtained P_c x |psi>. ! In the case of USPP this quantity is needed for the Born ! effective charges, so we save it to disc ! ! In the US case we obtain P_c x |psi>, but we need P_c^+ x | psi>, ! therefore we apply S again, and then subtract the additional term ! furthermore we add the term due to dipole of the augmentation charges. ! if (okvan) then ! ! for effective charges ! nrec = (ipol - 1) * nksq + ik call davcio (dvpsi, lrcom, iucom, nrec, 1) ! allocate (spsi ( npwx*npol, nbnd)) CALL calbec (npw, vkb, dvpsi, becp ) CALL s_psi(npwx,npw,nbnd,dvpsi,spsi) call dcopy(2*npwx*npol*nbnd,spsi,1,dvpsi,1) deallocate (spsi) CALL adddvepsi_us(becp1(ik),becp2,ipol,ik,dvpsi) endif IF (nkb > 0) call deallocate_bec_type (becp2) nrec = (ipol - 1)*nksq + ik call davcio(dvpsi, lrebar, iuebar, nrec, 1) this_pcxpsi_is_on_file(ik,ipol) = .true. call stop_clock ('dvpsi_e') return end subroutine dvpsi_e PHonon/PH/prepare_sym_analysis.f900000644000700200004540000000273012053145632016341 0ustar marsamoscm! ! Copyright (C) 2010 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! SUBROUTINE prepare_sym_analysis(nsym,sr,t_rev,magnetic_sym) USE kinds, ONLY : DP USE rap_point_group, ONLY : code_group, nclass, nelem, elem, which_irr, & char_mat, name_rap, gname, name_class, ir_ram USE rap_point_group_is, ONLY : code_group_is, gname_is IMPLICIT NONE INTEGER, INTENT(IN) :: nsym REAL(DP), INTENT(IN) :: sr(3,3,nsym) INTEGER, INTENT(IN) :: t_rev(nsym) LOGICAL, INTENT(IN) :: magnetic_sym INTEGER :: nsym_is, isym REAL(DP) :: sr_is(3,3,48) ! ! Find the group name and sets its irreducible representation in the ! rap_point_group module variables ! CALL find_group(nsym,sr,gname,code_group) CALL set_irr_rap(code_group,nclass,char_mat,name_rap,name_class,ir_ram) CALL divide_class(code_group,nsym,sr,nclass,nelem,elem,which_irr) ! ! If some symmetry needs the time reversal check which group is formed ! by the operations that do not need time reversal ! IF (magnetic_sym) THEN nsym_is=0 DO isym=1,nsym IF (t_rev(isym)==0) THEN nsym_is=nsym_is+1 sr_is(:,:,nsym_is) = sr(:,:,isym) ENDIF ENDDO CALL find_group(nsym_is,sr_is,gname_is,code_group_is) ENDIF RETURN END SUBROUTINE prepare_sym_analysis PHonon/PH/punch_plot_e.f900000644000700200004540000001060012053145632014562 0ustar marsamoscm! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- SUBROUTINE punch_plot_e() !----------------------------------------------------------------------- ! ! This subroutine writes on output the change of the charge density, ! due to an electric field in a real space mesh which can be read ! by chdens.f which cuts a bidimensional plane to plot contour level ! or selects a line for a usual line plot. The routine produces ! 3 files with the change of charge density due to perturbations in ! three cartesian directions. The names of the files are ! in the variable fildrho given in input. ! USE kinds, ONLY : DP USE ions_base, ONLY : nat, ityp, ntyp => nsp, atm, zv, tau USE io_global, ONLY : stdout, ionode USE fft_base, ONLY : grid_gather USE run_info, ONLY : title USE fft_base, ONLY : dfftp USE gvect, ONLY : gcutm USE gvecs, ONLY : dual USE cell_base, ONLY : bg, ibrav, celldm USE lsda_mod, ONLY : lsda USE noncollin_module, ONLY : nspin_mag USE output, ONLY : fildrho USE units_ph, ONLY : iudrho, lrdrho USE wvfct, ONLY : ecutwfc IMPLICIT NONE INTEGER :: plot_num, iunplot, ios, ipol, jpol, na, ir, nt ! type of plot (not used) ! unit of the plot file ! integer variable for I/O contr ! counter on polarizations ! counter on polarizations ! counter on atoms ! counter on mesh points CHARACTER :: caux * 1, filin * 80, which*2 ! used to compose the name ! complete name of the file REAL(DP), ALLOCATABLE :: raux (:) ! auxiliary vector COMPLEX(DP), ALLOCATABLE :: aux (:,:,:), aux1 (:,:,:) ! auxiliary space to rotate the ! induced charge #if defined (__MPI) ! auxiliary vector REAL(DP), ALLOCATABLE :: raux1 (:) #endif IF (fildrho.EQ.' ') RETURN WRITE( stdout, '(/5x,"Calling punch_plot_e" )') WRITE( stdout, '(5x,"Writing on file ",a)') fildrho ! ! reads drho from the file ! ALLOCATE (aux (dfftp%nnr,nspin_mag,3)) ALLOCATE (aux1 (dfftp%nnr,nspin_mag,3)) ALLOCATE (raux (dfftp%nnr)) ! ! reads the delta_rho on the aux variable ! DO ipol = 1, 3 CALL davcio_drho (aux (1,1,ipol), lrdrho, iudrho, ipol, - 1) ENDDO ! ! rotate the charge and transform to cartesian coordinates ! aux1(:,:,:) = (0.0d0, 0.0d0) DO ipol = 1, 3 DO jpol = 1, 3 CALL daxpy (2 *dfftp%nnr, bg (ipol, jpol), aux (1,1,jpol), 1, & aux1 (1,1,ipol), 1) ENDDO ENDDO ! ! write on output the change of the charge ! iunplot = 4 which='_e' DO ipol = 1, 3 WRITE (caux, '(i1)') ipol filin = TRIM(fildrho) //which//caux ! IF ( ionode ) THEN ! OPEN (unit = iunplot, file = filin, status = 'unknown', err = & 100, iostat = ios) 100 CALL errore ('plotout', 'opening file'//filin, ABS (ios) ) REWIND (iunplot) ! ! Here we write some needed quantities ! ! not used plot_num = - 1 WRITE (iunplot, '(a)') title WRITE (iunplot, '(8i8)') dfftp%nr1x, dfftp%nr2x, dfftp%nr3x, dfftp%nr1, dfftp%nr2, dfftp%nr3, nat, & ntyp WRITE (iunplot, '(i6,6f12.8)') ibrav, celldm WRITE (iunplot, '(3f20.10,i6)') gcutm, dual, ecutwfc, plot_num WRITE (iunplot, '(i4,3x,a2,3x,f5.2)') & (nt, atm (nt), zv (nt), nt=1, ntyp) WRITE (iunplot, '(i4,3x,3f14.10,3x,i2)') (na, & (tau (jpol, na), jpol = 1, 3), ityp (na), na = 1, nat) ! ENDIF ! ! plot of the charge density ! raux (:) = DBLE (aux1 (:,1, ipol) ) IF (lsda) CALL daxpy (dfftp%nnr, 1.d0, aux1 (1,2, ipol), 2, raux, 1) ! #if defined (__MPI) ALLOCATE (raux1( dfftp%nr1x * dfftp%nr2x * dfftp%nr3x)) CALL grid_gather (raux, raux1) IF ( ionode ) WRITE (iunplot, '(5(1pe17.9))') & (raux1 (ir) , ir = 1, dfftp%nr1x * dfftp%nr2x * dfftp%nr3x) DEALLOCATE (raux1) #else WRITE (iunplot, '( 5( 1pe17.9 ) )') (raux (ir) , ir = 1, dfftp%nnr) #endif CLOSE (unit = iunplot) ENDDO DEALLOCATE (raux) DEALLOCATE (aux1) DEALLOCATE (aux) RETURN END SUBROUTINE punch_plot_e PHonon/PH/solve_linter.f900000644000700200004540000005375012053145632014625 0ustar marsamoscm! ! Copyright (C) 2001-2009 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- SUBROUTINE solve_linter (irr, imode0, npe, drhoscf) !----------------------------------------------------------------------- ! ! Driver routine for the solution of the linear system which ! defines the change of the wavefunction due to a lattice distorsion ! It performs the following tasks: ! a) computes the bare potential term Delta V | psi > ! and an additional term in the case of US pseudopotentials ! b) adds to it the screening term Delta V_{SCF} | psi > ! c) applies P_c^+ (orthogonalization to valence states) ! d) calls cgsolve_all to solve the linear system ! e) computes Delta rho, Delta V_{SCF} and symmetrizes them ! USE kinds, ONLY : DP USE ions_base, ONLY : nat, ntyp => nsp, ityp USE io_global, ONLY : stdout, ionode USE io_files, ONLY : prefix, iunigk, diropn USE check_stop, ONLY : check_stop_now USE wavefunctions_module, ONLY : evc USE constants, ONLY : degspin USE cell_base, ONLY : at, tpiba2 USE ener, ONLY : ef USE klist, ONLY : lgauss, degauss, ngauss, xk, wk USE gvect, ONLY : g USE gvecs, ONLY : doublegrid USE fft_base, ONLY : dfftp, dffts USE lsda_mod, ONLY : lsda, nspin, current_spin, isk USE spin_orb, ONLY : domag USE wvfct, ONLY : nbnd, npw, npwx, igk,g2kin, et USE scf, ONLY : rho USE uspp, ONLY : okvan, vkb USE uspp_param, ONLY : upf, nhm, nh USE noncollin_module, ONLY : noncolin, npol, nspin_mag USE paw_variables, ONLY : okpaw USE paw_onecenter, ONLY : paw_dpotential USE paw_symmetry, ONLY : paw_dusymmetrize, paw_dumqsymmetrize USE control_ph, ONLY : rec_code, niter_ph, nmix_ph, tr2_ph, & alpha_pv, lgamma, lgamma_gamma, convt, & nbnd_occ, alpha_mix, ldisp, rec_code_read, & where_rec, flmixdpot, ext_recover USE el_phon, ONLY : elph USE nlcc_ph, ONLY : nlcc_any USE units_ph, ONLY : iudrho, lrdrho, iudwf, lrdwf, iubar, lrbar, & iuwfc, lrwfc, iunrec, iudvscf, & this_pcxpsi_is_on_file USE output, ONLY : fildrho, fildvscf USE phus, ONLY : int3_paw, becsumort USE eqv, ONLY : dvpsi, dpsi, evq, eprec USE qpoint, ONLY : xq, npwq, igkq, nksq, ikks, ikqs USE modes, ONLY : npertx, npert, u, t, irotmq, tmq, & minus_q, nsymq, rtau USE recover_mod, ONLY : read_rec, write_rec ! used to write fildrho: USE dfile_autoname, ONLY : dfile_name USE save_ph, ONLY : tmp_dir_save ! used oly to write the restart file USE mp_global, ONLY : inter_pool_comm, intra_pool_comm USE mp, ONLY : mp_sum ! implicit none integer :: irr, npe, imode0 ! input: the irreducible representation ! input: the number of perturbation ! input: the position of the modes complex(DP) :: drhoscf (dfftp%nnr, nspin_mag, npe) ! output: the change of the scf charge real(DP) , allocatable :: h_diag (:,:) ! h_diag: diagonal part of the Hamiltonian real(DP) :: thresh, anorm, averlt, dr2 ! thresh: convergence threshold ! anorm : the norm of the error ! averlt: average number of iterations ! dr2 : self-consistency error real(DP) :: dos_ef, weight, aux_avg (2) ! Misc variables for metals ! dos_ef: density of states at Ef real(DP), external :: w0gauss, wgauss ! functions computing the delta and theta function complex(DP), allocatable, target :: dvscfin(:,:,:) ! change of the scf potential complex(DP), pointer :: dvscfins (:,:,:) ! change of the scf potential (smooth part only) complex(DP), allocatable :: drhoscfh (:,:,:), dvscfout (:,:,:) ! change of rho / scf potential (output) ! change of scf potential (output) complex(DP), allocatable :: ldos (:,:), ldoss (:,:), mixin(:), mixout(:), & dbecsum (:,:,:,:), dbecsum_nc(:,:,:,:,:), aux1 (:,:) ! Misc work space ! ldos : local density of states af Ef ! ldoss: as above, without augmentation charges ! dbecsum: the derivative of becsum REAL(DP), allocatable :: becsum1(:,:,:) logical :: conv_root, & ! true if linear system is converged exst, & ! used to open the recover file lmetq0 ! true if xq=(0,0,0) in a metal integer :: kter, & ! counter on iterations iter0, & ! starting iteration ipert, & ! counter on perturbations ibnd, & ! counter on bands iter, & ! counter on iterations lter, & ! counter on iterations of linear system ltaver, & ! average counter lintercall, & ! average number of calls to cgsolve_all ik, ikk, & ! counter on k points ikq, & ! counter on k+q points ig, & ! counter on G vectors ndim, & is, & ! counter on spin polarizations nt, & ! counter on types na, & ! counter on atoms nrec, & ! the record number for dvpsi and dpsi ios, & ! integer variable for I/O control mode ! mode index integer :: iq_dummy real(DP) :: tcpu, get_clock ! timing variables character(len=256) :: filename external ch_psi_all, cg_psi ! IF (rec_code_read > 20 ) RETURN call start_clock ('solve_linter') allocate (dvscfin ( dfftp%nnr , nspin_mag , npe)) if (doublegrid) then allocate (dvscfins (dffts%nnr , nspin_mag , npe)) else dvscfins => dvscfin endif allocate (drhoscfh ( dfftp%nnr, nspin_mag , npe)) allocate (dvscfout ( dfftp%nnr, nspin_mag , npe)) allocate (dbecsum ( (nhm * (nhm + 1))/2 , nat , nspin_mag , npe)) IF (okpaw) THEN allocate (mixin(dfftp%nnr*nspin_mag*npe+(nhm*(nhm+1)*nat*nspin_mag*npe)/2) ) allocate (mixout(dfftp%nnr*nspin_mag*npe+(nhm*(nhm+1)*nat*nspin_mag*npe)/2) ) mixin=(0.0_DP,0.0_DP) ENDIF IF (noncolin) allocate (dbecsum_nc (nhm,nhm, nat , nspin , npe)) allocate (aux1 ( dffts%nnr, npol)) allocate (h_diag ( npwx*npol, nbnd)) ! if (rec_code_read == 10.AND.ext_recover) then ! restart from Phonon calculation IF (okpaw) THEN CALL read_rec(dr2, iter0, npe, dvscfin, dvscfins, drhoscfh, dbecsum) CALL setmixout(npe*dfftp%nnr*nspin_mag,(nhm*(nhm+1)*nat*nspin_mag*npe)/2, & mixin, dvscfin, dbecsum, ndim, -1 ) ELSE CALL read_rec(dr2, iter0, npe, dvscfin, dvscfins, drhoscfh) ENDIF rec_code=0 else iter0 = 0 convt =.FALSE. where_rec='no_recover' endif IF (ionode .AND. fildrho /= ' ') THEN INQUIRE (UNIT = iudrho, OPENED = exst) IF (exst) CLOSE (UNIT = iudrho, STATUS='keep') filename = dfile_name(xq, at, fildrho, TRIM(tmp_dir_save)//prefix, generate=.true., index_q=iq_dummy) CALL diropn (iudrho, filename, lrdrho, exst) END IF IF (convt) GOTO 155 ! ! if q=0 for a metal: allocate and compute local DOS at Ef ! lmetq0 = lgauss.and.lgamma if (lmetq0) then allocate ( ldos ( dfftp%nnr , nspin_mag) ) allocate ( ldoss( dffts%nnr , nspin_mag) ) IF (okpaw) THEN allocate (becsum1 ( (nhm * (nhm + 1))/2 , nat , nspin_mag)) call localdos_paw ( ldos , ldoss , becsum1, dos_ef ) ELSE call localdos ( ldos , ldoss , dos_ef ) ENDIF endif ! ! ! In this case it has recovered after computing the contribution ! to the dynamical matrix. This is a new iteration that has to ! start from the beginning. ! IF (iter0==-1000) iter0=0 ! ! The outside loop is over the iterations ! do kter = 1, niter_ph iter = kter + iter0 ltaver = 0 lintercall = 0 drhoscf(:,:,:) = (0.d0, 0.d0) dbecsum(:,:,:,:) = (0.d0, 0.d0) IF (noncolin) dbecsum_nc = (0.d0, 0.d0) ! if (nksq.gt.1) rewind (unit = iunigk) do ik = 1, nksq if (nksq.gt.1) then read (iunigk, err = 100, iostat = ios) npw, igk 100 call errore ('solve_linter', 'reading igk', abs (ios) ) endif if (lgamma) npwq = npw ikk = ikks(ik) ikq = ikqs(ik) if (lsda) current_spin = isk (ikk) if (.not.lgamma.and.nksq.gt.1) then read (iunigk, err = 200, iostat = ios) npwq, igkq 200 call errore ('solve_linter', 'reading igkq', abs (ios) ) endif call init_us_2 (npwq, igkq, xk (1, ikq), vkb) ! ! reads unperturbed wavefuctions psi(k) and psi(k+q) ! if (nksq.gt.1) then if (lgamma) then call davcio (evc, lrwfc, iuwfc, ikk, - 1) else call davcio (evc, lrwfc, iuwfc, ikk, - 1) call davcio (evq, lrwfc, iuwfc, ikq, - 1) endif endif ! ! compute the kinetic energy ! do ig = 1, npwq g2kin (ig) = ( (xk (1,ikq) + g (1, igkq(ig)) ) **2 + & (xk (2,ikq) + g (2, igkq(ig)) ) **2 + & (xk (3,ikq) + g (3, igkq(ig)) ) **2 ) * tpiba2 enddo h_diag=0.d0 do ibnd = 1, nbnd_occ (ikk) do ig = 1, npwq h_diag(ig,ibnd)=1.d0/max(1.0d0,g2kin(ig)/eprec(ibnd,ik)) enddo IF (noncolin) THEN do ig = 1, npwq h_diag(ig+npwx,ibnd)=1.d0/max(1.0d0,g2kin(ig)/eprec(ibnd,ik)) enddo END IF enddo ! ! diagonal elements of the unperturbed hamiltonian ! do ipert = 1, npe mode = imode0 + ipert nrec = (ipert - 1) * nksq + ik ! ! and now adds the contribution of the self consistent term ! if (where_rec =='solve_lint'.or.iter>1) then ! ! After the first iteration dvbare_q*psi_kpoint is read from file ! call davcio (dvpsi, lrbar, iubar, nrec, - 1) ! ! calculates dvscf_q*psi_k in G_space, for all bands, k=kpoint ! dvscf_q from previous iteration (mix_potential) ! call start_clock ('vpsifft') do ibnd = 1, nbnd_occ (ikk) call cft_wave (evc (1, ibnd), aux1, +1) call apply_dpot(dffts%nnr,aux1, dvscfins(1,1,ipert), current_spin) call cft_wave (dvpsi (1, ibnd), aux1, -1) enddo call stop_clock ('vpsifft') ! ! In the case of US pseudopotentials there is an additional ! selfconsist term which comes from the dependence of D on ! V_{eff} on the bare change of the potential ! call adddvscf (ipert, ik) else ! ! At the first iteration dvbare_q*psi_kpoint is calculated ! and written to file ! call dvqpsi_us (ik, u (1, mode),.false. ) call davcio (dvpsi, lrbar, iubar, nrec, 1) endif ! ! Ortogonalize dvpsi to valence states: ps = ! Apply -P_c^+. ! CALL orthogonalize(dvpsi, evq, ikk, ikq, dpsi, npwq) ! if (where_rec=='solve_lint'.or.iter > 1) then ! ! starting value for delta_psi is read from iudwf ! call davcio ( dpsi, lrdwf, iudwf, nrec, -1) ! ! threshold for iterative solution of the linear system ! thresh = min (1.d-1 * sqrt (dr2), 1.d-2) else ! ! At the first iteration dpsi and dvscfin are set to zero ! dpsi(:,:) = (0.d0, 0.d0) dvscfin (:, :, ipert) = (0.d0, 0.d0) ! ! starting threshold for iterative solution of the linear system ! thresh = 1.0d-2 endif ! ! iterative solution of the linear system (H-eS)*dpsi=dvpsi, ! dvpsi=-P_c^+ (dvbare+dvscf)*psi , dvscf fixed. ! conv_root = .true. call cgsolve_all (ch_psi_all, cg_psi, et(1,ikk), dvpsi, dpsi, & h_diag, npwx, npwq, thresh, ik, lter, conv_root, & anorm, nbnd_occ(ikk), npol ) ltaver = ltaver + lter lintercall = lintercall + 1 if (.not.conv_root) WRITE( stdout, '(5x,"kpoint",i4," ibnd",i4, & & " solve_linter: root not converged ",e10.3)') & & ik , ibnd, anorm ! ! writes delta_psi on iunit iudwf, k=kpoint, ! ! if (nksq.gt.1 .or. npert(irr).gt.1) call davcio (dpsi, lrdwf, iudwf, nrec, + 1) ! ! calculates dvscf, sum over k => dvscf_q_ipert ! weight = wk (ikk) IF (noncolin) THEN call incdrhoscf_nc(drhoscf(1,1,ipert),weight,ik, & dbecsum_nc(1,1,1,1,ipert), dpsi) ELSE call incdrhoscf (drhoscf(1,current_spin,ipert), weight, ik, & dbecsum(1,1,current_spin,ipert), dpsi) END IF ! on perturbations enddo ! on k-points enddo #ifdef __MPI ! ! The calculation of dbecsum is distributed across processors (see addusdbec) ! Sum over processors the contributions coming from each slice of bands ! IF (noncolin) THEN call mp_sum ( dbecsum_nc, intra_pool_comm ) ELSE call mp_sum ( dbecsum, intra_pool_comm ) ENDIF #endif if (doublegrid) then do is = 1, nspin_mag do ipert = 1, npe call cinterpolate (drhoscfh(1,is,ipert), drhoscf(1,is,ipert), 1) enddo enddo else call zcopy (npe*nspin_mag*dfftp%nnr, drhoscf, 1, drhoscfh, 1) endif ! ! In the noncolinear, spin-orbit case rotate dbecsum ! IF (noncolin.and.okvan) CALL set_dbecsum_nc(dbecsum_nc, dbecsum, npe) ! ! Now we compute for all perturbations the total charge and potential ! call addusddens (drhoscfh, dbecsum, imode0, npe, 0) #ifdef __MPI ! ! Reduce the delta rho across pools ! call mp_sum ( drhoscf, inter_pool_comm ) call mp_sum ( drhoscfh, inter_pool_comm ) IF (okpaw) call mp_sum ( dbecsum, inter_pool_comm ) #endif ! ! q=0 in metallic case deserve special care (e_Fermi can shift) ! IF (okpaw) THEN IF (lmetq0) & call ef_shift_paw (drhoscfh, dbecsum, ldos, ldoss, becsum1, & dos_ef, irr, npe, .false.) DO ipert=1,npe dbecsum(:,:,:,ipert)=2.0_DP *dbecsum(:,:,:,ipert) & +becsumort(:,:,:,imode0+ipert) ENDDO ELSE IF (lmetq0) call ef_shift(drhoscfh,ldos,ldoss,dos_ef,irr,npe,.false.) ENDIF ! ! After the loop over the perturbations we have the linear change ! in the charge density for each mode of this representation. ! Here we symmetrize them ... ! IF (.not.lgamma_gamma) THEN #ifdef __MPI call psymdvscf (npe, irr, drhoscfh) IF ( noncolin.and.domag ) & CALL psym_dmag( npe, irr, drhoscfh) #else call symdvscf (npe, irr, drhoscfh) IF ( noncolin.and.domag ) CALL sym_dmag( npe, irr, drhoscfh) #endif IF (okpaw) THEN IF (minus_q) CALL PAW_dumqsymmetrize(dbecsum,npe,irr, & npertx,irotmq,rtau,xq,tmq) CALL & PAW_dusymmetrize(dbecsum,npe,irr,npertx,nsymq,rtau,xq,t) END IF ENDIF ! ! ... save them on disk and ! compute the corresponding change in scf potential ! do ipert = 1, npe if (fildrho.ne.' ') then call davcio_drho (drhoscfh(1,1,ipert), lrdrho, iudrho, imode0+ipert, +1) ! close(iudrho) endif call zcopy (dfftp%nnr*nspin_mag,drhoscfh(1,1,ipert),1,dvscfout(1,1,ipert),1) call dv_of_drho (imode0+ipert, dvscfout(1,1,ipert), .true.) enddo ! ! And we mix with the old potential ! IF (okpaw) THEN ! ! In this case we mix also dbecsum ! call setmixout(npe*dfftp%nnr*nspin_mag,(nhm*(nhm+1)*nat*nspin_mag*npe)/2, & mixout, dvscfout, dbecsum, ndim, -1 ) call mix_potential (2*npe*dfftp%nnr*nspin_mag+2*ndim, & mixout, mixin, & alpha_mix(kter), dr2, npe*tr2_ph/npol, iter, & nmix_ph, flmixdpot, convt) call setmixout(npe*dfftp%nnr*nspin_mag,(nhm*(nhm+1)*nat*nspin_mag*npe)/2, & mixin, dvscfin, dbecsum, ndim, 1 ) if (lmetq0.and.convt) & call ef_shift_paw (drhoscf, dbecsum, ldos, ldoss, becsum1, & dos_ef, irr, npe, .true.) ELSE call mix_potential (2*npe*dfftp%nnr*nspin_mag, dvscfout, dvscfin, & alpha_mix(kter), dr2, npe*tr2_ph/npol, iter, & nmix_ph, flmixdpot, convt) if (lmetq0.and.convt) & call ef_shift (drhoscf, ldos, ldoss, dos_ef, irr, npe, .true.) ENDIF ! check that convergent have been reached on ALL processors in this image CALL check_all_convt(convt) if (doublegrid) then do ipert = 1, npe do is = 1, nspin_mag call cinterpolate (dvscfin(1,is,ipert), dvscfins(1,is,ipert), -1) enddo enddo endif ! ! calculate here the change of the D1-~D1 coefficients due to the phonon ! perturbation ! IF (okpaw) CALL PAW_dpotential(dbecsum,rho%bec,int3_paw,npe) ! ! with the new change of the potential we compute the integrals ! of the change of potential and Q ! call newdq (dvscfin, npe) #ifdef __MPI aux_avg (1) = DBLE (ltaver) aux_avg (2) = DBLE (lintercall) call mp_sum ( aux_avg, inter_pool_comm ) averlt = aux_avg (1) / aux_avg (2) #else averlt = DBLE (ltaver) / lintercall #endif tcpu = get_clock ('PHONON') WRITE( stdout, '(/,5x," iter # ",i3," total cpu time :",f8.1, & & " secs av.it.: ",f5.1)') iter, tcpu, averlt dr2 = dr2 / npe WRITE( stdout, '(5x," thresh=",e10.3, " alpha_mix = ",f6.3, & & " |ddv_scf|^2 = ",e10.3 )') thresh, alpha_mix (kter) , dr2 ! ! Here we save the information for recovering the run from this poin ! CALL flush_unit( stdout ) ! rec_code=10 IF (okpaw) THEN CALL write_rec('solve_lint', irr, dr2, iter, convt, npe, & dvscfin, drhoscfh, dbecsum) ELSE CALL write_rec('solve_lint', irr, dr2, iter, convt, npe, & dvscfin, drhoscfh) ENDIF if (check_stop_now()) call stop_smoothly_ph (.false.) if (convt) goto 155 enddo 155 iter0=0 ! ! A part of the dynamical matrix requires the integral of ! the self consistent change of the potential and the variation of ! the charge due to the displacement of the atoms. ! We compute it here. ! if (convt) then call drhodvus (irr, imode0, dvscfin, npe) if (fildvscf.ne.' ') then do ipert = 1, npe call davcio_drho ( dvscfin(1,1,ipert), lrdrho, iudvscf, & imode0 + ipert, +1 ) end do if (elph) call elphel (npe, imode0, dvscfins) end if endif if (convt.and.nlcc_any) call addnlcc (imode0, drhoscfh, npe) if (allocated(ldoss)) deallocate (ldoss) if (allocated(ldos)) deallocate (ldos) deallocate (h_diag) deallocate (aux1) deallocate (dbecsum) IF (okpaw) THEN if (lmetq0.and.allocated(becsum1)) deallocate (becsum1) deallocate (mixin) deallocate (mixout) ENDIF IF (noncolin) deallocate (dbecsum_nc) deallocate (dvscfout) deallocate (drhoscfh) if (doublegrid) deallocate (dvscfins) deallocate (dvscfin) call stop_clock ('solve_linter') END SUBROUTINE solve_linter SUBROUTINE setmixout(in1, in2, mix, dvscfout, dbecsum, ndim, flag ) USE kinds, ONLY : DP USE mp_global, ONLY : intra_pool_comm USE mp, ONLY : mp_sum IMPLICIT NONE INTEGER :: in1, in2, flag, ndim, startb, lastb COMPLEX(DP) :: mix(in1+in2), dvscfout(in1), dbecsum(in2) CALL divide (intra_pool_comm, in2, startb, lastb) ndim=lastb-startb+1 IF (flag==-1) THEN mix(1:in1)=dvscfout(1:in1) mix(in1+1:in1+ndim)=dbecsum(startb:lastb) ELSE dvscfout(1:in1)=mix(1:in1) dbecsum=(0.0_DP,0.0_DP) dbecsum(startb:lastb)=mix(in1+1:in1+ndim) #ifdef __MPI CALL mp_sum(dbecsum, intra_pool_comm) #endif ENDIF END SUBROUTINE setmixout SUBROUTINE check_all_convt(convt) USE mp, ONLY : mp_sum USE mp_global, ONLY : nproc_image, me_image, intra_image_comm IMPLICIT NONE LOGICAL,INTENT(in) :: convt INTEGER,ALLOCATABLE :: convt_check(:) ! IF(nproc_image==1) RETURN ! ALLOCATE(convt_check(nproc_image+1)) ! convt_check = 1 IF(convt) convt_check(me_image+1) = 0 ! CALL mp_sum(convt_check, intra_image_comm) !CALL mp_sum(ios, inter_pool_comm) !CALL mp_sum(ios, intra_pool_com) ! ! convt = ALL(convt_check==0) IF(ANY(convt_check==0).and..not.ALL(convt_check==0) ) THEN CALL errore('check_all_convt', 'Only some processors converged: '& &' something is wrong with solve_linter', 1) ENDIF ! DEALLOCATE(convt_check) RETURN ! END SUBROUTINE PHonon/PH/h_psiq.f900000644000700200004540000001523412053145632013376 0ustar marsamoscm! ! Copyright (C) 2001-2007 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- SUBROUTINE h_psiq (lda, n, m, psi, hpsi, spsi) !----------------------------------------------------------------------- ! ! This routine computes the product of the Hamiltonian ! and of the S matrix with a m wavefunctions contained ! in psi. It first computes the bec matrix of these ! wavefunctions and then with the routines hus_1psi and ! s_psi computes for each band the required products ! ! Merged with lr_h_psiq June 2011. This function is now used both ! in ph.x and turbo_lanczos.x ! USE kinds, ONLY : DP USE wavefunctions_module, ONLY : psic, psic_nc USE becmod, ONLY : bec_type, becp, calbec USE noncollin_module, ONLY : noncolin, npol USE lsda_mod, ONLY : current_spin USE fft_base, ONLY : dffts USE fft_interfaces, ONLY: fwfft, invfft USE gvecs, ONLY: nls USE spin_orb, ONLY : domag USE scf, ONLY : vrs USE uspp, ONLY : vkb USE wvfct, ONLY : g2kin, npwx USE qpoint, ONLY: igkq USE control_flags, ONLY : gamma_only ! Needed only for TDDFPT IMPLICIT NONE INTEGER,INTENT(IN) :: lda, n, m ! input: the leading dimension of the array psi ! input: the real dimension of psi ! input: the number of psi to compute COMPLEX(DP), INTENT(INOUT) :: psi (lda*npol, m) COMPLEX(DP), INTENT(OUT) :: hpsi (lda*npol, m), spsi (lda*npol, m) ! input: the functions where to apply H and S ! output: H times psi ! output: S times psi (Us PP's only) ! ! Here the local variables ! COMPLEX(DP) :: sup, sdwn INTEGER :: ibnd ! counter on bands INTEGER :: j ! do loop index CALL start_clock ('h_psiq') IF (gamma_only) THEN CALL h_psiq_gamma() ELSE CALL h_psiq_k() ENDIF CALL stop_clock ('h_psiq') RETURN CONTAINS !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !k point part !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! SUBROUTINE h_psiq_k() IMPLICIT NONE CALL start_clock ('init') CALL calbec ( n, vkb, psi, becp, m) ! ! Here we apply the kinetic energy (k+G)^2 psi ! hpsi=(0.0_dp,0.0_dp) DO ibnd = 1, m DO j = 1, n hpsi (j, ibnd) = g2kin (j) * psi (j, ibnd) ENDDO ENDDO IF (noncolin) THEN DO ibnd = 1, m DO j = 1, n hpsi (j+lda, ibnd) = g2kin (j) * psi (j+lda, ibnd) ENDDO ENDDO ENDIF CALL stop_clock ('init') ! ! the local potential V_Loc psi. First the psi in real space ! DO ibnd = 1, m CALL start_clock ('firstfft') IF (noncolin) THEN psic_nc = (0.0_dp, 0.0_dp) DO j = 1, n psic_nc(nls(igkq(j)),1) = psi (j, ibnd) psic_nc(nls(igkq(j)),2) = psi (j+lda, ibnd) ENDDO CALL invfft ('Wave', psic_nc(:,1), dffts) CALL invfft ('Wave', psic_nc(:,2), dffts) ELSE psic(:) = (0.0_dp, 0.0_dp) DO j = 1, n psic (nls(igkq(j))) = psi (j, ibnd) ENDDO CALL invfft ('Wave', psic, dffts) ENDIF CALL stop_clock ('firstfft') ! ! and then the product with the potential vrs = (vltot+vr) on the smoo ! IF (noncolin) THEN IF (domag) THEN DO j=1, dffts%nnr sup = psic_nc(j,1) * (vrs(j,1)+vrs(j,4)) + & psic_nc(j,2) * (vrs(j,2)-(0.0_dp,1.0_dp)*vrs(j,3)) sdwn = psic_nc(j,2) * (vrs(j,1)-vrs(j,4)) + & psic_nc(j,1) * (vrs(j,2)+(0.0_dp,1.0_dp)*vrs(j,3)) psic_nc(j,1)=sup psic_nc(j,2)=sdwn ENDDO ELSE DO j=1, dffts%nnr psic_nc(j,1)=psic_nc(j,1) * vrs(j,1) psic_nc(j,2)=psic_nc(j,2) * vrs(j,1) ENDDO ENDIF ELSE DO j = 1, dffts%nnr psic (j) = psic (j) * vrs (j, current_spin) ENDDO ENDIF ! ! back to reciprocal space ! CALL start_clock ('secondfft') IF (noncolin) THEN CALL fwfft ('Wave', psic_nc(:,1), dffts) CALL fwfft ('Wave', psic_nc(:,2), dffts) ! ! addition to the total product ! DO j = 1, n hpsi (j, ibnd) = hpsi (j, ibnd) + psic_nc (nls(igkq(j)), 1) hpsi (j+lda, ibnd) = hpsi (j+lda, ibnd) + psic_nc (nls(igkq(j)), 2) ENDDO ELSE CALL fwfft ('Wave', psic, dffts) ! ! addition to the total product ! DO j = 1, n hpsi (j, ibnd) = hpsi (j, ibnd) + psic (nls(igkq(j))) ENDDO ENDIF CALL stop_clock ('secondfft') ENDDO ! ! Here the product with the non local potential V_NL psi ! CALL add_vuspsi (lda, n, m, hpsi) CALL s_psi (lda, n, m, psi, spsi) END SUBROUTINE h_psiq_k SUBROUTINE h_psiq_gamma() USE becmod, ONLY : becp, calbec USE gvect, ONLY : gstart USE realus, ONLY : real_space, fft_orbital_gamma, & bfft_orbital_gamma, calbec_rs_gamma, add_vuspsir_gamma, & v_loc_psir, s_psir_gamma, real_space_debug USE uspp, ONLY : nkb IMPLICIT NONE CALL start_clock ('init') ! ! Here we apply the kinetic energy (k+G)^2 psi ! IF(gstart==2) psi(1,:)=cmplx(real(psi(1,:),dp),0.0d0,dp) ! DO ibnd=1,m DO j=1,n hpsi(j,ibnd)=g2kin(j)*psi(j,ibnd) ENDDO ENDDO CALL stop_clock ('init') IF (nkb > 0 .and. real_space_debug>2) THEN DO ibnd=1,m,2 CALL fft_orbital_gamma(psi,ibnd,m,.true.) !transform the psi real space, saved in temporary memory CALL calbec_rs_gamma(ibnd,m,becp%r) !rbecp on psi CALL s_psir_gamma(ibnd,m) !psi -> spsi CALL bfft_orbital_gamma(spsi,ibnd,m) !return back to real space CALL fft_orbital_gamma(hpsi,ibnd,m) ! spsi above is now replaced by hpsi CALL v_loc_psir(ibnd,m) ! hpsi -> hpsi + psi*vrs (psi read from temporary memory) CALL add_vuspsir_gamma(ibnd,m) ! hpsi -> hpsi + vusp CALL bfft_orbital_gamma(hpsi,ibnd,m,.true.) !transform back hpsi, clear psi in temporary memory ENDDO ELSE CALL vloc_psi_gamma(lda,n,m,psi,vrs(1,current_spin),hpsi) IF (noncolin) THEN CALL errore ("h_psiq","gamma and noncolin not implemented yet",1) ELSE CALL calbec ( n, vkb, psi, becp, m) ENDIF CALL add_vuspsi (lda, n, m, hpsi) CALL s_psi (lda, n, m, psi, spsi) ENDIF END SUBROUTINE h_psiq_gamma END SUBROUTINE h_psiq PHonon/PH/run_pwscf.f900000644000700200004540000000452112053145632014116 0ustar marsamoscm! ! Copyright (C) 2009 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- SUBROUTINE run_pwscf(do_band) !----------------------------------------------------------------------- ! ! ... This is the main driver of the pwscf program called from the ! ... phonon code. ! ! USE control_flags, ONLY : conv_ions, twfcollect USE basis, ONLY : starting_wfc, starting_pot, startingconfig USE io_files, ONLY : prefix, tmp_dir, seqopn USE lsda_mod, ONLY : nspin USE control_flags, ONLY : restart USE qpoint, ONLY : xq USE control_ph, ONLY : done_bands, reduce_io, recover, tmp_dir_phq, & ext_restart, bands_computed, newgrid USE save_ph, ONLY : tmp_dir_save ! USE acfdtest, ONLY : acfdt_is_active, acfdt_num_der, ir_point, delta_vrs USE scf, ONLY : vrs ! IMPLICIT NONE ! LOGICAL, INTENT(IN) :: do_band ! CHARACTER(LEN=256) :: dirname, file_base_in, file_base_out LOGICAL :: exst ! CALL start_clock( 'PWSCF' ) ! CALL clean_pw( .FALSE. ) ! CALL close_files(.true.) ! ! From now on, work only on the _ph virtual directory ! tmp_dir=tmp_dir_phq ! ! ... Setting the values for the nscf run ! startingconfig = 'input' starting_pot = 'file' starting_wfc = 'atomic' restart = ext_restart CALL restart_from_file() conv_ions=.true. ! CALL setup_nscf ( newgrid, xq ) CALL init_run() !!!!!!!!!!!!!!!!!!!!!!!! ACFDT TEST !!!!!!!!!!!!!!!! IF (acfdt_is_active) THEN ! ACFDT mumerical derivative test: modify the potential IF (acfdt_num_der) vrs(ir_point,1)=vrs(ir_point,1) + delta_vrs ENDIF !!!!!!!!!!!!!!!!!!!!!!!!END OF ACFDT TEST !!!!!!!!!!!!!!!! ! IF (do_band) CALL electrons() ! IF (.NOT.reduce_io.and.do_band) THEN twfcollect=.FALSE. CALL punch( 'all' ) done_bands=.TRUE. ENDIF ! CALL seqopn( 4, 'restart', 'UNFORMATTED', exst ) CLOSE( UNIT = 4, STATUS = 'DELETE' ) ext_restart=.FALSE. ! CALL close_files(.true.) ! bands_computed=.TRUE. ! CALL stop_clock( 'PWSCF' ) ! RETURN END SUBROUTINE run_pwscf PHonon/PH/setqmod.f900000644000700200004540000000211612053145632013562 0ustar marsamoscm! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine setqmod (ngm, xq, g, qmod, qpg) !----------------------------------------------------------------------- ! ! this subroutine puts in qmod the modulus of q+G for the interpolati ! table used to compute qgm ! ! USE kinds, only : DP implicit none integer :: ngm ! input: the number of G vectors real(DP) :: xq (3), g (3, ngm), qmod (ngm), qpg (3, ngm) ! input: the q vector ! input: the G vectors ! output: the modulus of the G vectors ! output: the q+G vectors integer :: ig ! counter on G vectors do ig = 1, ngm qpg (1, ig) = xq (1) + g (1, ig) qpg (2, ig) = xq (2) + g (2, ig) qpg (3, ig) = xq (3) + g (3, ig) qmod (ig) = qpg (1, ig) **2 + qpg (2, ig) **2 + qpg (3, ig) **2 enddo return end subroutine setqmod PHonon/PH/transform_dbecsum_nc.f900000644000700200004540000000605412053145632016310 0ustar marsamoscm! ! Copyright (C) 2006 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !---------------------------------------------------------------------------- SUBROUTINE transform_dbecsum_nc(dbecsum_nc,dbecsum,na,modes) !---------------------------------------------------------------------------- ! ! This routine multiply dbecsum_nc by the identity and the Pauli ! matrices and saves it in dbecsum to use it in the calculation of ! the charge and magnetization. ! USE kinds, ONLY : DP USE ions_base, ONLY : nat, ntyp => nsp, ityp USE uspp_param, ONLY : nh, nhm USE lsda_mod, ONLY : nspin USE noncollin_module, ONLY : npol, nspin_mag USE spin_orb, ONLY : domag ! IMPLICIT NONE INTEGER :: na, modes COMPLEX(DP) :: dbecsum_nc( nhm, nhm, nat , nspin , modes) COMPLEX(DP) :: dbecsum( nhm * (nhm + 1) /2 , nat , nspin_mag, modes) ! ! ... local variables ! INTEGER :: ih, jh, ijh, np, mode np=ityp(na) DO mode=1, modes ijh=1 DO ih = 1, nh(np) dbecsum(ijh,na,1,mode)= dbecsum(ijh,na,1,mode)+ & dbecsum_nc(ih,ih,na,1,mode)+dbecsum_nc(ih,ih,na,4,mode) IF (domag) THEN dbecsum(ijh,na,2,mode)= dbecsum(ijh,na,2,mode)+ & dbecsum_nc(ih,ih,na,2,mode)+ & dbecsum_nc(ih,ih,na,3,mode) dbecsum(ijh,na,3,mode)= dbecsum(ijh,na,3,mode)+ & (0.d0,-1.d0)*(dbecsum_nc(ih,ih,na,2,mode)- & dbecsum_nc(ih,ih,na,3,mode) ) dbecsum(ijh,na,4,mode)= dbecsum(ijh,na,4,mode)+ & dbecsum_nc(ih,ih,na,1,mode)-dbecsum_nc(ih,ih,na,4,mode) END IF ijh=ijh+1 DO jh = ih+1, nh(np) dbecsum(ijh,na,1,mode)= dbecsum(ijh,na,1,mode) + & dbecsum_nc(ih,jh,na,1,mode)+dbecsum_nc(ih,jh,na,4,mode) & +dbecsum_nc(jh,ih,na,1,mode)+dbecsum_nc(jh,ih,na,4,mode) IF (domag) THEN dbecsum(ijh,na,2,mode)= dbecsum(ijh,na,2,mode) + & dbecsum_nc(ih,jh,na,2,mode)+ & dbecsum_nc(ih,jh,na,3,mode) & + dbecsum_nc(jh,ih,na,2,mode)+ & dbecsum_nc(jh,ih,na,3,mode) dbecsum(ijh,na,3,mode)= dbecsum(ijh,na,3,mode) + & (0.d0,-1.d0)*(dbecsum_nc(ih,jh,na,2,mode)- & dbecsum_nc(ih,jh,na,3,mode) & + dbecsum_nc(jh,ih,na,2,mode)- & dbecsum_nc(jh,ih,na,3,mode) ) dbecsum(ijh,na,4,mode)= dbecsum(ijh,na,4,mode) + & dbecsum_nc(ih,jh,na,1,mode)-dbecsum_nc(ih,jh,na,4,mode)+& dbecsum_nc(jh,ih,na,1,mode)-dbecsum_nc(jh,ih,na,4,mode) END IF ijh=ijh+1 END DO END DO END DO RETURN END SUBROUTINE transform_dbecsum_nc PHonon/PH/cgsolve_all_imfreq.f900000644000700200004540000002112512053145632015744 0ustar marsamoscm! ! Copyright (C) 2001-2004 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! author: P. Umari !---------------------------------------------------------------------- subroutine cgsolve_all_imfreq (h_psi, cg_psi, e, d0psi, dpsi, h_diag, & ndmx, ndim, ethr, ik, kter, conv_root, anorm, nbnd, freq) !---------------------------------------------------------------------- ! ! iterative solution of the linear system: ! ! ( h - e + iw Q ) * dpsi = d0psi (1) ! ! where h is a complex hermitean matrix, e is a real sca ! dpsi and d0psi are complex vectors, w= freq is a scalar (frequency) ! it solves (H-iw)(H+iw) * dpsi=(H-iw)d0psi ! on input: ! h_psi EXTERNAL name of a subroutine: ! h_psi(ndim,psi,psip) ! Calculates H*psi products. ! Vectors psi and psip should be dimensined ! (ndmx,nvec). nvec=1 is used! ! ! cg_psi EXTERNAL name of a subroutine: ! g_psi(ndmx,ndim,notcnv,psi,e) ! which calculates (h-e)^-1 * psi, with ! some approximation, e.g. (diag(h)-e) ! ! e real unperturbed eigenvalue. ! ! dpsi contains an estimate of the solution ! vector. ! ! d0psi contains the right hand side vector ! of the system. ! ! ndmx integer row dimension of dpsi, ecc. ! ! ndim integer actual row dimension of dpsi ! ! ethr real convergence threshold. solution ! improvement is stopped when the error in ! eq (1), defined as l.h.s. - r.h.s., becomes ! less than ethr in norm. ! ! on output: dpsi contains the refined estimate of the ! solution vector. ! ! d0psi is NOT corrupted on exit ! ! revised (extensively) 6 Apr 1997 by A. Dal Corso & F. Mauri ! revised (to reduce memory) 29 May 2004 by S. de Gironcoli ! USE kinds, only : DP USE mp, only : mp_sum implicit none ! ! first the I/O variables ! integer :: ndmx, & ! input: the maximum dimension of the vectors ndim, & ! input: the actual dimension of the vectors kter, & ! output: counter on iterations nbnd, & ! input: the number of bands ik ! input: the k point real(DP) :: & e(nbnd), & ! input: the actual eigenvalue anorm, & ! output: the norm of the error in the solution h_diag(ndmx,nbnd), & ! input: an estimate of ( H - \epsilon ) ethr,& ! input: the required precision freq !the imaginary frequency complex(DP) :: & dpsi (ndmx, nbnd), & ! output: the solution of the linear syst d0psi (ndmx, nbnd) ! input: the known term logical :: conv_root ! output: if true the root is converged external h_psi ! input: the routine computing h_psi external cg_psi ! input: the routine computing cg_psi ! ! here the local variables ! integer, parameter :: maxter = 200 ! the maximum number of iterations integer :: iter, ibnd, lbnd ! counters on iteration, bands integer , allocatable :: conv (:) ! if 1 the root is converged complex(DP), allocatable :: g (:,:), t (:,:), h (:,:), hold (:,:) ! the gradient of psi ! the preconditioned gradient ! the delta gradient ! the conjugate gradient ! work space complex(DP) :: dcgamma, dclambda, ZDOTC ! the ratio between rho ! step length ! the scalar product real(DP), allocatable :: rho (:), rhoold (:), eu (:), a(:), c(:) ! the residue ! auxiliary for h_diag real(DP) :: kter_eff ! account the number of iterations with b ! coefficient of quadratic form ! REAL(kind=DP), ALLOCATABLE :: zz(:) COMPLEX(kind=DP), ALLOCATABLE :: tmp_psi0(:,:),tmp_psi1(:,:) call start_clock ('cgsolve') allocate ( g(ndmx,nbnd), t(ndmx,nbnd), h(ndmx,nbnd), hold(ndmx ,nbnd) ) allocate (a(nbnd), c(nbnd)) allocate (conv ( nbnd)) allocate (rho(nbnd),rhoold(nbnd)) allocate (eu ( nbnd)) allocate( zz(nbnd),tmp_psi0(ndmx,nbnd),tmp_psi1(ndmx,nbnd)) ! WRITE( stdout,*) g,t,h,hold !calculate (H-iw)d0psi zz(:)=0.d0 call h_psi (ndim, d0psi, tmp_psi0, e, ik, nbnd) do ibnd=1,nbnd tmp_psi0(:,ibnd)=tmp_psi0(:,ibnd)-(0.d0,1.d0)*freq*d0psi(:,ibnd) enddo kter_eff = 0.d0 do ibnd = 1, nbnd conv (ibnd) = 0 enddo do iter = 1, maxter ! ! compute the gradient. can reuse information from previous step ! if (iter == 1) then !call h_psi (ndim, dpsi, g, e, ik, nbnd) call h_psi (ndim, dpsi, tmp_psi1, e, ik, nbnd) call h_psi (ndim, tmp_psi1,g, e, ik, nbnd) do ibnd = 1, nbnd g(:,ibnd)=g(:,ibnd)+freq**2.d0*dpsi(:,ibnd) enddo do ibnd = 1, nbnd call ZAXPY (ndim, (-1.d0,0.d0), tmp_psi0(1,ibnd), 1, g(1,ibnd), 1) enddo endif ! ! compute preconditioned residual vector and convergence check ! lbnd = 0 do ibnd = 1, nbnd if (conv (ibnd) .eq.0) then lbnd = lbnd+1 call ZCOPY (ndim, g (1, ibnd), 1, h (1, ibnd), 1) call cg_psi(ndmx, ndim, 1, h(1,ibnd), h_diag(1,ibnd) ) rho(lbnd) = ZDOTC (ndim, h(1,ibnd), 1, g(1,ibnd), 1) endif enddo kter_eff = kter_eff + DBLE (lbnd) / DBLE (nbnd) #ifdef __MPI call mp_sum(rho) !!!call reduce (lbnd, rho ) #endif do ibnd = nbnd, 1, -1 if (conv(ibnd).eq.0) then rho(ibnd)=rho(lbnd) lbnd = lbnd -1 anorm = sqrt (rho (ibnd) ) if (anorm.lt.ethr) conv (ibnd) = 1 endif enddo ! conv_root = .true. do ibnd = 1, nbnd conv_root = conv_root.and. (conv (ibnd) .eq.1) enddo if (conv_root) goto 100 ! ! compute the step direction h. Conjugate it to previous step ! lbnd = 0 do ibnd = 1, nbnd if (conv (ibnd) .eq.0) then ! ! change sign to h ! call DSCAL (2 * ndim, - 1.d0, h (1, ibnd), 1) if (iter.ne.1) then dcgamma = rho (ibnd) / rhoold (ibnd) call ZAXPY (ndim, dcgamma, hold (1, ibnd), 1, h (1, ibnd), 1) endif ! ! here hold is used as auxiliary vector in order to efficiently compute t = A*h ! it is later set to the current (becoming old) value of h ! lbnd = lbnd+1 call ZCOPY (ndim, h (1, ibnd), 1, hold (1, lbnd), 1) eu (lbnd) = e (ibnd) endif enddo ! ! compute t = A*h ! !call h_psi (ndim, hold, t, eu, ik, lbnd) call h_psi (ndim, hold, tmp_psi1, eu, ik, lbnd) call h_psi (ndim, tmp_psi1,t, eu, ik, lbnd) do ibnd=1, nbnd t(:,ibnd)=t(:,ibnd)+freq**2.d0*hold(:,ibnd) enddo ! ! compute the coefficients a and c for the line minimization ! compute step length lambda lbnd=0 do ibnd = 1, nbnd if (conv (ibnd) .eq.0) then lbnd=lbnd+1 a(lbnd) = ZDOTC (ndim, h(1,ibnd), 1, g(1,ibnd), 1) c(lbnd) = ZDOTC (ndim, h(1,ibnd), 1, t(1,lbnd), 1) end if end do #ifdef __MPI call mp_sum(a) call mp_sum(c) !!!call reduce (lbnd, a) !!!call reduce (lbnd, c) #endif lbnd=0 do ibnd = 1, nbnd if (conv (ibnd) .eq.0) then lbnd=lbnd+1 dclambda = CMPLX ( - a(lbnd) / c(lbnd), 0.0_dp, kind=dp ) ! ! move to new position ! call ZAXPY (ndim, dclambda, h(1,ibnd), 1, dpsi(1,ibnd), 1) ! ! update to get the gradient ! !g=g+lam call ZAXPY (ndim, dclambda, t(1,lbnd), 1, g(1,ibnd), 1) ! ! save current (now old) h and rho for later use ! call ZCOPY (ndim, h(1,ibnd), 1, hold(1,ibnd), 1) rhoold (ibnd) = rho (ibnd) endif enddo enddo 100 continue kter = kter_eff deallocate (eu) deallocate (rho, rhoold) deallocate (conv) deallocate (a,c) deallocate (g, t, h, hold) deallocate (zz,tmp_psi0, tmp_psi1) call stop_clock ('cgsolve') return end subroutine cgsolve_all_imfreq PHonon/PH/compute_vsgga.f900000644000700200004540000001166712053145632014764 0ustar marsamoscm! ! Copyright (C) 2007 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !---------------------------------------------------------------------------- SUBROUTINE compute_vsgga( rhoout, grho, vsgga ) !---------------------------------------------------------------------------- ! USE constants, ONLY : e2 USE kinds, ONLY : DP USE gvect, ONLY : nl, ngm, g USE cell_base, ONLY : alat USE noncollin_module, ONLY : noncolin, nspin_gga USE funct, ONLY : gcxc, gcx_spin, gcc_spin, & gcc_spin_more, dft_is_gradient, get_igcc USE spin_orb, ONLY : domag USE fft_base, ONLY : dfftp ! IMPLICIT NONE ! REAL(DP), INTENT(IN) :: rhoout(dfftp%nnr,nspin_gga) REAL(DP), INTENT(IN) :: grho(3,dfftp%nnr,nspin_gga) REAL(DP), INTENT(OUT) :: vsgga(dfftp%nnr) ! INTEGER :: k, ipol, is ! REAL(DP), ALLOCATABLE :: h(:,:,:), dh(:) REAL(DP), ALLOCATABLE :: vaux(:,:) ! LOGICAL :: igcc_is_lyp REAL(DP) :: grho2(2), sx, sc, v2c, & v1xup, v1xdw, v2xup, v2xdw, v1cup, v1cdw , & arho, zeta, rh, grh2 REAL(DP) :: v2cup, v2cdw, v2cud, rup, rdw, & grhoup, grhodw, grhoud, grup, grdw ! REAL(DP), PARAMETER :: vanishing_charge = 1.D-6, & vanishing_mag = 1.D-12 REAL(DP), PARAMETER :: epsr = 1.D-6, epsg = 1.D-10 ! ! IF ( .NOT. dft_is_gradient() ) RETURN IF ( .NOT. (noncolin.and.domag) ) & call errore('compute_vsgga','routine called in the wrong case',1) igcc_is_lyp = (get_igcc() == 3) ! ALLOCATE( h( 3, dfftp%nnr, nspin_gga) ) ALLOCATE( vaux( dfftp%nnr, nspin_gga ) ) DO k = 1, dfftp%nnr ! rh = rhoout(k,1) + rhoout(k,2) ! arho=abs(rh) ! IF ( arho > vanishing_charge ) THEN ! grho2(:) = grho(1,k,:)**2 + grho(2,k,:)**2 + grho(3,k,:)**2 ! IF ( grho2(1) > epsg .OR. grho2(2) > epsg ) THEN CALL gcx_spin( rhoout(k,1), rhoout(k,2), grho2(1), & grho2(2), sx, v1xup, v1xdw, v2xup, v2xdw ) ! IF ( igcc_is_lyp ) THEN ! rup = rhoout(k,1) rdw = rhoout(k,2) ! grhoup = grho(1,k,1)**2 + grho(2,k,1)**2 + grho(3,k,1)**2 grhodw = grho(1,k,2)**2 + grho(2,k,2)**2 + grho(3,k,2)**2 ! grhoud = grho(1,k,1) * grho(1,k,2) + & grho(2,k,1) * grho(2,k,2) + & grho(3,k,1) * grho(3,k,2) ! CALL gcc_spin_more( rup, rdw, grhoup, grhodw, grhoud, & sc, v1cup, v1cdw, v2cup, v2cdw, v2cud ) ! ELSE ! zeta = ( rhoout(k,1) - rhoout(k,2) ) / rh ! grh2 = ( grho(1,k,1) + grho(1,k,2) )**2 + & ( grho(2,k,1) + grho(2,k,2) )**2 + & ( grho(3,k,1) + grho(3,k,2) )**2 ! CALL gcc_spin( rh, zeta, grh2, sc, v1cup, v1cdw, v2c ) ! v2cup = v2c v2cdw = v2c v2cud = v2c ! END IF ELSE ! sc = 0.D0 sx = 0.D0 v1xup = 0.D0 v1xdw = 0.D0 v2xup = 0.D0 v2xdw = 0.D0 v1cup = 0.D0 v1cdw = 0.D0 v2c = 0.D0 v2cup = 0.D0 v2cdw = 0.D0 v2cud = 0.D0 ENDIF ELSE ! sc = 0.D0 sx = 0.D0 v1xup = 0.D0 v1xdw = 0.D0 v2xup = 0.D0 v2xdw = 0.D0 v1cup = 0.D0 v1cdw = 0.D0 v2c = 0.D0 v2cup = 0.D0 v2cdw = 0.D0 v2cud = 0.D0 ! ENDIF ! ! ... first term of the gradient correction : D(rho*Exc)/D(rho) ! vaux(k,1) = e2 * ( v1xup + v1cup ) vaux(k,2) = e2 * ( v1xdw + v1cdw ) ! ! ... h contains D(rho*Exc)/D(|grad rho|) * (grad rho) / |grad rho| ! DO ipol = 1, 3 ! grup = grho(ipol,k,1) grdw = grho(ipol,k,2) h(ipol,k,1) = e2 * ( ( v2xup + v2cup ) * grup + v2cud * grdw ) h(ipol,k,2) = e2 * ( ( v2xdw + v2cdw ) * grdw + v2cud * grup ) ! END DO ! END DO ! ALLOCATE( dh( dfftp%nnr ) ) ! ! ... second term of the gradient correction : ! ... \sum_alpha (D / D r_alpha) ( D(rho*Exc)/D(grad_alpha rho) ) ! DO is = 1, nspin_gga ! CALL grad_dot( dfftp%nnr, h(1,1,is), ngm, g, nl, alat, dh ) ! vaux(:,is) = vaux(:,is) - dh(:) ! END DO vsgga(:)=(vaux(:,1)-vaux(:,2)) ! DEALLOCATE( dh ) DEALLOCATE( h ) DEALLOCATE( vaux ) ! RETURN ! END SUBROUTINE compute_vsgga ! PHonon/PH/rotate_dvscf_star.f900000644000700200004540000000351612053145632015627 0ustar marsamoscm! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine rotate_dvscf_star(iq_) !----------------------------------------------------------------------- ! ! ! Given dvscf or drho, this routine obtains dvscf or drho ! over the star{q} and writes it on a file. ! USE kinds, ONLY : DP USE cell_base, ONLY : at, bg USE ions_base, ONLY : ntyp => nsp, ityp USE symm_base, ONLY : s, sr, irt, nsym, time_reversal, invs USE qpoint, ONLY : xq USE output, ONLY : fildrho, fildvscf USE dfile_star, ONLY : write_dfile_star, drho_star, dvscf_star !write_dfile_mq USE units_ph, ONLY : iudrho, iudvscf USE modes, ONLY : u INTEGER :: nq, isq (48), imq, iq_ LOGICAL :: opnd REAL(DP) :: sxq (3, 48) if(.not.drho_star%open.and..not.dvscf_star%open) return call start_clock('totate_dvscf_star') ! ! Generates the star of q ! call star_q (xq, at, bg, nsym, s, invs, nq, sxq, isq, imq, .TRUE. ) ! ! Rotates and write drho_q* (to be improved) IF(drho_star%open) THEN INQUIRE (UNIT = iudrho, OPENED = opnd) IF (opnd) CLOSE(UNIT = iudrho, STATUS='keep') CALL write_dfile_star(drho_star, fildrho, nsym, xq, u, nq, sxq, isq, & s, sr, invs, irt, ntyp, ityp,(imq==0), -1 ) ENDIF IF(dvscf_star%open) THEN INQUIRE (UNIT = iudvscf, OPENED = opnd) IF (opnd) CLOSE(UNIT = iudvscf, STATUS='keep') CALL write_dfile_star(dvscf_star, fildvscf, nsym, xq, u, nq, sxq, isq, & s, sr, invs, irt, ntyp, ityp,(imq==0), iq_ ) ENDIF ! end subroutine rotate_dvscf_star PHonon/PH/compute_alphasum.f900000644000700200004540000001353312053145632015461 0ustar marsamoscm! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine compute_alphasum !----------------------------------------------------------------------- ! ! This routine computes the alphasum term which is used to compute the ! change of the charge due to the displacement of the augmentation ! term and a part of the US contribution to the dynamical matrix. ! ! It implements Eq.B17 of Ref.[1]. This quantity is distributed ! among processors. ! [1] PRB 64, 235118 (2001). ! ! USE kinds, only : DP USE ions_base, ONLY : nat, ityp, ntyp => nsp USE lsda_mod, ONLY : current_spin, isk, lsda USE wvfct, ONLY : nbnd, wg USE noncollin_module, ONLY : noncolin, npol USE uspp, ONLY: okvan USE uspp_param, ONLY: upf, nh USE paw_variables, ONLY : okpaw USE phus, ONLY : alphasum, alphasum_nc, becp1, alphap USE qpoint, ONLY : nksq, ikks, ikqs USE control_ph, ONLY : nbnd_occ, rec_code_read implicit none integer :: ik, ikk, ikq, ijkb0, ijh, ikb, jkb, ih, jh, na, nt, & ipol, ibnd, is1, is2 ! counter on k points ! counters on beta functions ! counters on beta functions ! counters for atoms ! counter on polarizations ! counter on bands real(DP) :: wgg1 ! auxiliary weight if (.not.okvan) return IF (rec_code_read >= -20.AND..NOT.okpaw) RETURN alphasum = 0.d0 IF (noncolin) alphasum_nc=(0.d0,0.d0) do ik = 1, nksq ikk = ikks(ik) ikq = ikqs(ik) if (lsda) current_spin = isk (ikk) ijkb0 = 0 do nt = 1, ntyp if (upf(nt)%tvanp ) then do na = 1, nat if (ityp (na) == nt) then ijh = 0 do ih = 1, nh (nt) ikb = ijkb0 + ih ijh = ijh + 1 do ibnd = 1, nbnd_occ (ikk) wgg1 = wg (ibnd, ikk) do ipol = 1, 3 IF (noncolin) THEN DO is1=1,npol DO is2=1,npol alphasum_nc(ijh,ipol,na,is1,is2) = & alphasum_nc(ijh,ipol,na,is1,is2)+wgg1* & (CONJG(alphap(ipol,ik)%nc(ikb,is1,ibnd))*& becp1(ik)%nc(ikb,is2,ibnd) + & CONJG(becp1(ik)%nc(ikb,is1,ibnd))* & alphap(ipol,ik)%nc(ikb,is2,ibnd)) END DO END DO ELSE alphasum(ijh,ipol,na,current_spin) = & alphasum(ijh,ipol,na,current_spin) + 2.d0*wgg1*& DBLE (CONJG(alphap(ipol,ik)%k(ikb,ibnd) ) * & becp1(ik)%k(ikb,ibnd) ) END IF enddo enddo do jh = ih+1, nh (nt) jkb = ijkb0 + jh ijh = ijh + 1 do ibnd = 1, nbnd wgg1 = wg (ibnd, ikk) do ipol = 1, 3 IF (noncolin) THEN DO is1=1,npol DO is2=1,npol alphasum_nc(ijh,ipol,na,is1,is2) = & alphasum_nc(ijh,ipol,na,is1,is2) & +wgg1* & (CONJG(alphap(ipol,ik)%nc(ikb,is1,ibnd))* & becp1(ik)%nc(jkb,is2,ibnd)+ & CONJG(becp1(ik)%nc(ikb,is1,ibnd))* & alphap(ipol,ik)%nc(jkb,is2,ibnd) ) END DO END DO ELSE alphasum(ijh,ipol,na,current_spin) = & alphasum(ijh,ipol,na,current_spin) + & 2.d0 * wgg1 * & DBLE(CONJG(alphap(ipol,ik)%k(ikb,ibnd) )*& becp1(ik)%k(jkb,ibnd) + & CONJG( becp1(ik)%k(ikb,ibnd) ) * & alphap(ipol,ik)%k(jkb,ibnd) ) END IF enddo enddo enddo enddo ijkb0 = ijkb0 + nh (nt) endif enddo else do na = 1, nat if (ityp (na) == nt) ijkb0 = ijkb0 + nh (nt) enddo endif enddo enddo IF (noncolin.and.okvan) THEN DO nt = 1, ntyp IF ( upf(nt)%tvanp ) THEN DO na = 1, nat IF (ityp(na)==nt) THEN IF (upf(nt)%has_so) THEN CALL transform_alphasum_so(alphasum_nc,na) ELSE CALL transform_alphasum_nc(alphasum_nc,na) END IF END IF END DO END IF END DO END IF ! do na=1,nat ! nt=ityp(na) ! do ijh=1,nh(nt)*(nh(nt)+1)/2 ! do ipol=1,3 ! WRITE( stdout,'(3i5,f20.10)') na, ijh, ipol, ! + alphasum(ijh,ipol,na,1) ! enddo ! enddo ! enddo ! call stop_ph(.true.) return end subroutine compute_alphasum PHonon/PH/compute_dvloc.f900000644000700200004540000000446712053145632014764 0ustar marsamoscm! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !---------------------------------------------------------------------- subroutine compute_dvloc (mode, dvlocin) !---------------------------------------------------------------------- ! ! This routine calculates dV_bare/dtau * psi for one perturbation ! with a given q. The displacements are described by a vector u. ! The result is stored in dvpsi. The routine is called for each k point ! and for each pattern u. It computes simultaneously all the bands. ! ! USE kinds, ONLY : DP USE fft_base, ONLY : dffts USE fft_interfaces, ONLY: invfft USE gvect, ONLY : eigts1, eigts2, eigts3, mill, g USE gvecs, ONLY : ngms, nls USE cell_base, ONLY : tpiba USE ions_base, ONLY : nat, ityp USE modes, ONLY : u USE qpoint, ONLY : xq, eigqts USE eqv, ONLY : evq, vlocq implicit none ! ! The dummy variables ! integer :: mode ! input: the actual perturbation complex(DP) :: dvlocin (dffts%nnr) ! output: the change of the local potential ! ! And the local variables ! integer :: na, nt, mu, ig ! counters complex(DP) :: gtau, gu, fact, u1, u2, u3, gu0 ! auxiliary variables call start_clock ('com_dvloc') dvlocin (:) = (0.d0, 0.d0) do na = 1, nat fact = tpiba * (0.d0, -1.d0) * eigqts (na) mu = 3 * (na - 1) if ( abs (u (mu + 1, mode) ) + abs (u (mu + 2, mode) ) + & abs (u (mu + 3, mode) ) > 1.0d-12) then nt = ityp (na) u1 = u (mu + 1, mode) u2 = u (mu + 2, mode) u3 = u (mu + 3, mode) gu0 = xq (1) * u1 + xq (2) * u2 + xq (3) * u3 do ig = 1, ngms gtau = eigts1 (mill(1,ig), na) * eigts2 (mill(2,ig), na) * & eigts3 (mill(3,ig), na) gu = gu0 + g (1, ig) * u1 + g (2, ig) * u2 + g (3, ig) * u3 dvlocin (nls (ig) ) = dvlocin (nls (ig) ) + vlocq (ig, nt) & * gu * fact * gtau enddo endif enddo ! ! Now we compute dV_loc/dtau in real space ! CALL invfft ('Smooth', dvlocin, dffts) call stop_clock ('com_dvloc') return end subroutine compute_dvloc PHonon/PH/sym_dmage.f900000644000700200004540000000677112053145632014066 0ustar marsamoscm! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !--------------------------------------------------------------------- subroutine sym_dmage (dvsym) !--------------------------------------------------------------------- ! ! This routine symmetrize the change of the potential due to an ! electric field perturbation. It is assumed that the perturbations ! are on the basis of the crystal ! ! USE kinds, only : DP USE cell_base,only : at, bg USE fft_base, only : dfftp USE symm_base,only : nsym, sname, s, ftau, t_rev, invs USE lsda_mod, only : nspin implicit none complex(DP) :: dvsym (dfftp%nr1x, dfftp%nr2x, dfftp%nr3x, nspin, 3) complex(DP), allocatable :: aux (:,:,:,:,:) complex(DP) :: dmags(3,3), mag(3), magrot(3) ! the potential to symmetrize ! auxiliary quantity integer :: is, ri, rj, rk, i, j, k, irot, ipol, jpol, kpol ! counter on spin polarization ! the rotated points ! the point ! counter on symmetries ! counter on polarizations do is = 2,4 do ipol = 1, 3 dvsym(:,:,:,is,ipol) = CMPLX(DBLE(dvsym(:,:,:,is,ipol)),0.d0,kind=DP) end do end do if (nsym == 1) return allocate (aux(dfftp%nr1x , dfftp%nr2x , dfftp%nr3x , 3, 3)) do is = 2, 4 do ipol = 1, 3 aux(:,:,:,is-1,ipol) = dvsym(:,:,:,is,ipol) dvsym(:,:,:,is,ipol) = (0.d0, 0.d0) enddo enddo ! ! symmmetrize ! do k = 1, dfftp%nr3 do j = 1, dfftp%nr2 do i = 1, dfftp%nr1 do irot = 1, nsym call ruotaijk (s(1,1,irot), ftau(1,irot), i, j, k, & dfftp%nr1, dfftp%nr2, dfftp%nr3, ri, rj, rk) ! ! ruotaijk find the rotated of i,j,k with the inverse of S ! dmags=(0.d0,0.d0) do ipol = 1, 3 do is=1,3 do jpol = 1, 3 dmags(is,ipol)=dmags(is,ipol) + & s(ipol,jpol,irot) * aux(ri,rj,rk,is,jpol) enddo enddo do kpol = 1, 3 mag(kpol)=bg(1,kpol)*dmags(1,ipol) + & bg(2,kpol)*dmags(2,ipol) + & bg(3,kpol)*dmags(3,ipol) enddo ! rotate the magnetic moment do kpol = 1, 3 magrot(kpol) = s(1,kpol,invs(irot))*mag(1) + & s(2,kpol,invs(irot))*mag(2) + & s(3,kpol,invs(irot))*mag(3) enddo if (sname(irot)(1:3)=='inv') magrot=-magrot if(t_rev(irot).eq.1) magrot=-magrot ! go back to cartesian coordinates do kpol = 1, 3 mag(kpol)=at(kpol,1)*magrot(1) + & at(kpol,2)*magrot(2) + & at(kpol,3)*magrot(3) enddo dvsym(i,j,k,2,ipol) = dvsym(i,j,k,2,ipol) + mag(1) dvsym(i,j,k,3,ipol) = dvsym(i,j,k,3,ipol) + mag(2) dvsym(i,j,k,4,ipol) = dvsym(i,j,k,4,ipol) + mag(3) enddo enddo enddo enddo enddo do is=2,4 do ipol = 1, 3 dvsym(:,:,:,is,ipol) = dvsym(:,:,:,is,ipol) / DBLE(nsym) enddo enddo deallocate (aux) return end subroutine sym_dmage PHonon/PH/compute_drhous_nc.f900000644000700200004540000000765412053145632015642 0ustar marsamoscm! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine compute_drhous_nc (drhous, dbecsum, wgg, becq, alpq) !----------------------------------------------------------------------- ! ! This routine computes the part of the change of the charge density ! which is due to the orthogonalization constraint on wavefunctions ! ! ! USE kinds, ONLY : DP USE ions_base, ONLY : nat USE lsda_mod, ONLY : lsda, nspin, current_spin, isk USE klist, ONLY : xk, wk USE fft_base, ONLY : dffts, dfftp USE fft_interfaces, ONLY : invfft USE gvecs, ONLY : nls USE wvfct, ONLY : npw, npwx, nbnd, igk USE noncollin_module, ONLY : noncolin, npol, nspin_mag USE wavefunctions_module, ONLY: evc USE io_files, ONLY: iunigk USE uspp, ONLY: okvan, nkb, vkb USE uspp_param, ONLY: nhm USE qpoint, ONLY : nksq, igkq, npwq, ikks, ikqs USE eqv, ONLY : evq USE units_ph, ONLY : lrwfc, iuwfc USE control_ph, ONLY : lgamma USE becmod, ONLY : bec_type implicit none ! ! the dummy variables ! complex(DP) :: dbecsum (nhm, nhm, nat, nspin, 3 * nat), & drhous (dfftp%nnr, nspin_mag, 3 * nat) !output:the derivative of becsum ! output: add the orthogonality term type (bec_type) :: becq(nksq), & ! (nkb, nbnd) alpq (3, nksq) ! input: the becp with psi_{k+q} ! input: the alphap with psi_{k+q} real(DP) :: wgg (nbnd, nbnd, nksq) ! input: the weights integer :: ipert, mode, ik, ikq, ikk, is, ig, nu_i, ibnd, ios ! counter on the pertubations ! counter on the modes ! counter on k points ! the point k+q ! record for wfcs at k point ! counter on spin ! counter on g vectors ! counter on modes ! counter on the bands ! integer variable for I/O control real(DP) :: weight ! the weight of the k point complex(DP), allocatable :: evcr (:,:,:) ! the wavefunctions in real space if (.not.okvan) return call start_clock ('com_drhous') allocate (evcr( dffts%nnr, npol, nbnd)) ! drhous(:,:,:) = (0.d0, 0.d0) dbecsum = (0.d0, 0.d0) if (nksq.gt.1) rewind (unit = iunigk) do ik = 1, nksq if (nksq.gt.1) then read (iunigk, err = 110, iostat = ios) npw, igk 110 call errore ('compute_drhous_nc', 'reading igk', abs (ios) ) endif if (lgamma) npwq = npw ikk = ikks(ik) ikq = ikqs(ik) weight = wk (ikk) if (lsda) current_spin = isk (ikk) if (.not.lgamma.and.nksq.gt.1) then read (iunigk, err = 210, iostat = ios) npwq, igkq 210 call errore ('compute_drhous_nc', 'reading igkq', abs (ios) ) endif ! ! For each k point we construct the beta functions ! call init_us_2 (npwq, igkq, xk (1, ikq), vkb) ! ! Read the wavefunctions at k and transform to real space ! call davcio (evc, lrwfc, iuwfc, ikk, - 1) evcr = (0.d0, 0.d0) do ibnd = 1, nbnd do ig = 1, npw evcr (nls (igk (ig) ), 1, ibnd) = evc (ig, ibnd) evcr (nls (igk (ig) ), 2, ibnd) = evc (ig+npwx, ibnd) enddo CALL invfft ('Wave', evcr (:, 1, ibnd), dffts) CALL invfft ('Wave', evcr (:, 2, ibnd), dffts) enddo ! ! Read the wavefunctions at k+q ! if (.not.lgamma.and.nksq.gt.1) call davcio (evq, lrwfc, iuwfc, ikq, -1) ! ! And compute the contribution of this k point to the change of ! the charge density ! do nu_i = 1, 3 * nat call incdrhous_nc (drhous (1, 1, nu_i), weight, ik, & dbecsum (1, 1, 1, 1, nu_i), evcr, wgg, becq, alpq, nu_i) enddo enddo deallocate(evcr) call stop_clock ('com_drhous') return end subroutine compute_drhous_nc PHonon/PH/cg_psi.f900000644000700200004540000000245312053145632013356 0ustar marsamoscm! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------- subroutine cg_psi (lda, n, m, psi, h_diag) !----------------------------------------------------------------- ! ! This routine gives a preconditioning to the linear system solver. ! The preconditioning is diagonal in reciprocal space ! ! USE kinds, only : DP USE noncollin_module, only : noncolin, npol implicit none integer :: lda, n, m ! input: the leading dimension of the psi vector ! input: the real dimension of the vector ! input: the number of vectors complex(DP) :: psi (lda*npol, m) ! inp/out: the vector to be preconditioned real(DP) :: h_diag (lda*npol, m) ! input: the preconditioning vector integer :: k, i ! counter on bands ! counter on the elements of the vector ! do k = 1, m do i = 1, n psi (i, k) = psi (i, k) * h_diag (i, k) enddo enddo IF (noncolin) THEN do k = 1, m do i = 1, n psi (i+lda, k) = psi (i+lda, k) * h_diag (i+lda, k) enddo enddo END IF return end subroutine cg_psi PHonon/PH/raman.f900000644000700200004540000000342012053145632013203 0ustar marsamoscm! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine raman !----------------------------------------------------------------------- ! USE kinds, ONLY : DP USE klist, ONLY : lgauss USE lsda_mod, ONLY : lsda USE control_flags, ONLY : gamma_only USE uspp, ONLY: okvan USE control_ph, ONLY : epsil, convt, rec_code_read, lgamma USE ramanm, ONLY: lraman, elop, done_lraman, done_elop implicit none if (okvan) & call errore ('raman','Ultrasoft pseudopotentials not implemented',1) if (lsda) call errore ('raman',' spin-polarized case not implemented',1) if (lgauss .or..not.lgamma) & call errore ('raman','called in the wrong case',1) if (epsil.and..not.convt) & call errore ('raman','epsil calcul. not converged',1) ! ! Computes Pc [DH,Drho] |psi> ! IF (rec_code_read == -10) THEN ! restart from a previous calculation write (6,'(/,5x,''Skipping computation of Pc [DH,Drho] |psi> '')') ELSE write (6,'(/,5x,''Computing Pc [DH,Drho] |psi> '')') call dhdrhopsi ( ) END IF ! ! Computes the electro-optic tensor ! if (elop.and..not.done_elop) call el_opt if (.not.lraman) return write (6,'(/,5x,''Computing Second order response '')') ! ! Computes the potential that remains unchanged in the scf-cycle ! call dvpsi_e2 ( ) ! ! Self-consistent cycle to compute the second derivative of the charge ! call solve_e2 ( ) ! ! Computes and writes the Raman tensor ! call raman_mat ( ) done_lraman=.TRUE. return end subroutine raman PHonon/PH/deallocate_phq.f900000644000700200004540000001135012053145632015053 0ustar marsamoscm! ! Copyright (C) 2001-2004 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------- subroutine deallocate_phq !----------========----------------------- ! ! deallocates the variables allocated by allocate_phq ! USE noncollin_module, ONLY : m_loc USE becmod, ONLY: bec_type, becp, deallocate_bec_type USE wavefunctions_module, ONLY: evc USE ramanm, ONLY: ramtns USE modes, ONLY : tmq, t, npert, u, rtau, name_rap_mode, num_rap_mode USE qpoint, ONLY : eigqts, igkq, ikks, ikqs, nksq USE efield_mod, ONLY : zstareu, zstarue, zstarue0, zstareu0, & zstarue0_rec USE phus, ONLY : int1, int1_nc, int2, int2_so, int3, int3_nc, int3_paw, & int4, int4_nc, int5, int5_so, becsum_nc, & becsumort, alphasum, alphasum_nc, dpqq, dpqq_so, & becp1, alphap USE gc_ph, ONLY: grho, gmag, dvxc_rr, dvxc_sr, dvxc_ss, dvxc_s, & vsgga, segni USE gamma_gamma, ONLY : with_symmetry, has_equivalent, equiv_atoms, & n_equiv_atoms USE eqv, ONLY : dmuxc, vlocq, dpsi, dvpsi, evq, eprec USE nlcc_ph, ONLY : drc USE units_ph, ONLY : this_dvkb3_is_on_file, this_pcxpsi_is_on_file USE dynmat, ONLY : dyn00, dyn_rec, dyn, w2 USE control_ph, ONLY : lgamma USE el_phon, ONLY : el_ph_mat IMPLICIT NONE INTEGER :: ik, ipol if(allocated(ramtns)) deallocate (ramtns) if (lgamma) then if(associated(evq)) nullify(evq) if(associated(igkq)) nullify(igkq) else if(associated(evq)) deallocate(evq) if(associated(igkq)) deallocate(igkq) end if if(allocated(dvpsi)) deallocate (dvpsi) if(allocated(dpsi)) deallocate ( dpsi) ! if(allocated(vlocq)) deallocate (vlocq) if(allocated(dmuxc)) deallocate (dmuxc) if(allocated(eprec)) deallocate (eprec) ! if(allocated(ikks)) deallocate (ikks) if(allocated(ikqs)) deallocate (ikqs) if(allocated(eigqts)) deallocate (eigqts) if(allocated(rtau)) deallocate (rtau) if(associated(u)) deallocate (u) if(allocated(name_rap_mode)) deallocate (name_rap_mode) if(allocated(num_rap_mode)) deallocate (num_rap_mode) if(allocated(dyn)) deallocate (dyn) if(allocated(dyn_rec)) deallocate (dyn_rec) if(allocated(dyn00)) deallocate (dyn00) if(allocated(w2)) deallocate (w2) CALL deallocate_pert() if(allocated(npert)) deallocate (npert) if(allocated(zstareu)) deallocate (zstareu) if(allocated(zstareu0)) deallocate (zstareu0) if(allocated(zstarue)) deallocate (zstarue) if(allocated(zstarue0)) deallocate (zstarue0) if(allocated(zstarue0_rec)) deallocate (zstarue0_rec) if(allocated(int1)) deallocate (int1) if(allocated(int2)) deallocate (int2) if(allocated(int3)) deallocate (int3) if(allocated(int3_paw)) deallocate (int3_paw) if(allocated(int4)) deallocate (int4) if(allocated(int5)) deallocate (int5) if(allocated(dpqq)) deallocate (dpqq) if(allocated(int1_nc)) deallocate(int1_nc) if(allocated(int3_nc)) deallocate(int3_nc) if(allocated(int4_nc)) deallocate(int4_nc) if(allocated(becsum_nc)) deallocate(becsum_nc) if(allocated(becsumort)) deallocate(becsumort) if(allocated(alphasum_nc)) deallocate(alphasum_nc) if(allocated(int2_so)) deallocate(int2_so) if(allocated(int5_so)) deallocate(int5_so) if(allocated(dpqq_so)) deallocate(dpqq_so) if(allocated(alphasum)) deallocate (alphasum) if(allocated(this_dvkb3_is_on_file)) deallocate (this_dvkb3_is_on_file) if(allocated(this_pcxpsi_is_on_file)) deallocate (this_pcxpsi_is_on_file) if(allocated(alphap)) then do ik=1,nksq do ipol=1,3 call deallocate_bec_type ( alphap(ipol,ik) ) enddo end do deallocate (alphap) endif if(allocated(becp1)) then do ik=1,size(becp1) call deallocate_bec_type ( becp1(ik) ) end do deallocate(becp1) end if call deallocate_bec_type ( becp ) if(allocated(el_ph_mat)) deallocate (el_ph_mat) if(allocated(m_loc)) deallocate(m_loc) if(allocated(drc)) deallocate(drc) if(allocated(dvxc_rr)) deallocate (dvxc_rr) if(allocated(dvxc_sr)) deallocate (dvxc_sr) if(allocated(dvxc_ss)) deallocate (dvxc_ss) if(allocated(dvxc_s)) deallocate (dvxc_s) if(allocated(grho)) deallocate (grho) if(allocated(segni)) deallocate (segni) if(allocated(vsgga)) deallocate (vsgga) if(allocated(gmag)) deallocate (gmag) IF (allocated(has_equivalent)) DEALLOCATE(has_equivalent) IF (allocated(with_symmetry)) DEALLOCATE(with_symmetry) IF (allocated(n_equiv_atoms)) DEALLOCATE(n_equiv_atoms) IF (allocated(equiv_atoms)) DEALLOCATE(equiv_atoms) return end subroutine deallocate_phq PHonon/PH/compute_becsum_ph.f900000644000700200004540000001125512053145632015613 0ustar marsamoscm! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine compute_becsum_ph !----------------------------------------------------------------------- ! ! This routine computes the becsum term which is used to compute the ! change of the charge due to the displacement of the augmentation ! term. ! It implements Eq. B16 of Ref.[1]. ! [1] PRB 64, 235118 (2001). ! ! ! USE kinds, only : DP USE ions_base, ONLY : nat, ityp, ntyp => nsp USE lsda_mod, ONLY : current_spin, isk, lsda USE wvfct, ONLY : nbnd, wg USE noncollin_module, ONLY : noncolin, npol USE uspp, ONLY: okvan, becsum USE uspp_param, ONLY: upf, nh USE paw_variables, ONLY : okpaw USE phus, ONLY : alphasum, alphasum_nc, becp1, becsum_nc USE qpoint, ONLY : nksq, ikks, ikqs USE control_ph, ONLY : nbnd_occ, rec_code_read implicit none integer :: ik, ikk, ikq, ijkb0, ijh, ikb, jkb, ih, jh, na, nt, ibnd ! counter on k points, beta functions, atoms and bands integer :: ijs, is1, is2 real(DP) :: wgg1 ! auxiliary weight IF (rec_code_read >= -20.and..not.okpaw) return if (.not.okvan) return IF (noncolin) becsum_nc = (0.d0,0.d0) becsum = 0.d0 do ik = 1, nksq ikk = ikks(ik) ikq = ikqs(ik) if (lsda) current_spin = isk (ikk) ijkb0 = 0 do nt = 1, ntyp if (upf(nt)%tvanp ) then do na = 1, nat if (ityp (na) == nt) then ijh = 0 do ih = 1, nh (nt) ikb = ijkb0 + ih ijh = ijh + 1 do ibnd = 1, nbnd_occ (ikk) wgg1 = wg (ibnd, ikk) IF (noncolin) THEN DO is1=1,npol DO is2=1,npol becsum_nc(ijh,na,is1,is2) = & becsum_nc(ijh,na,is1,is2) + wgg1* & CONJG(becp1(ik)%nc(ikb,is1,ibnd))* & becp1(ik)%nc(ikb,is2,ibnd) END DO END DO ELSE becsum(ijh,na,current_spin) = & becsum(ijh,na,current_spin) + wgg1 * & DBLE ( CONJG(becp1(ik)%k(ikb,ibnd)) * & becp1(ik)%k(ikb,ibnd) ) END IF enddo do jh = ih+1, nh (nt) jkb = ijkb0 + jh ijh = ijh + 1 do ibnd = 1, nbnd wgg1 = wg (ibnd, ikk) IF (noncolin) THEN DO is1=1,npol DO is2=1,npol becsum_nc(ijh,na,is1,is2) = & becsum_nc(ijh,na,is1,is2)+ wgg1 * & (CONJG(becp1(ik)%nc(ikb,is1,ibnd)) * & becp1(ik)%nc(jkb,is2,ibnd) ) END DO END DO ELSE becsum(ijh,na,current_spin) = & becsum(ijh,na,current_spin)+wgg1 * 2.d0 * & DBLE ( CONJG(becp1(ik)%k(ikb,ibnd)) * & becp1(ik)%k(jkb,ibnd) ) END IF enddo enddo enddo ijkb0 = ijkb0 + nh (nt) endif enddo else do na = 1, nat if (ityp(na) == nt) ijkb0 = ijkb0 + nh (nt) enddo endif enddo enddo IF (noncolin.and.okvan) THEN DO nt = 1, ntyp IF ( upf(nt)%tvanp ) THEN DO na = 1, nat IF (ityp(na)==nt) THEN IF (upf(nt)%has_so) THEN CALL transform_becsum_so(becsum_nc,becsum,na) ELSE CALL transform_becsum_nc(becsum_nc,becsum,na) END IF END IF END DO END IF END DO END IF ! do na=1,nat ! nt=ityp(na) ! do ijh=1,nh(nt)*(nh(nt)+1)/2 ! WRITE( stdout,'(2i5,f20.10)') na, ijh, becsum(ijh,na,1) ! enddo ! enddo ! call stop_ph(.true.) return end subroutine compute_becsum_ph PHonon/PH/smallgq.f900000644000700200004540000000655412053145632013560 0ustar marsamoscm! ! Copyright (C) 2001 - 2012 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine set_giq (xq,s,nsymq,nsym,irotmq,minus_q,gi,gimq) !----------------------------------------------------------------------- ! ! This routine calculates the possible vectors G associated ! to the symmetries of the small group of q: Sq -> q + G ! Furthermore if minus_q and irotmq are set if finds the G for Sq -> -q+G. ! ! The dummy variables ! USE kinds, ONLY : DP USE cell_base, ONLY : bg, at USE control_ph, ONLY : lgamma implicit none REAL(DP), PARAMETER :: accep=1.e-5_dp real(DP), INTENT(IN) :: xq (3) ! input: the q point real(DP), INTENT(OUT) ::gi (3, 48), gimq (3) ! output: the G associated to a symmetry:[S(irotq)*q - q] ! output: the G associated to: [S(irotmq)*q + q] LOGICAL, INTENT(IN) :: minus_q ! input: .t. if there is sym.ops. such that Sq=-q+G INTEGER, INTENT(IN) :: s (3, 3, 48), nsymq, nsym ! input: the symmetry matrices ! input: dimension of the small group of q INTEGER, INTENT(OUT) :: irotmq ! input: op. symmetry: s_irotmq(q)=-q+G real(DP) :: wrk (3), aq (3), raq (3), zero (3) ! additional space to compute gi and gimq ! q vector in crystal basis ! the rotated of the q vector ! the zero vector integer :: isym, ipol, jpol ! counter on symmetry operations ! counter on polarizations ! counter on polarizations logical :: eqvect ! logical function, check if two vectors are equal ! ! Set to zero some variables and transform xq to the crystal basis ! zero = 0.d0 gi = 0.d0 gimq = 0.d0 irotmq = 0 IF (lgamma) THEN irotmq=1 RETURN ENDIF aq = xq call cryst_to_cart (1, aq, at, - 1) ! ! test all symmetries to see if the operation S sends q in q+G ... ! do isym = 1, nsymq raq = 0.d0 do ipol = 1, 3 do jpol = 1, 3 raq (ipol) = raq (ipol) + DBLE (s (ipol, jpol, isym) ) * & aq (jpol) enddo enddo if (.NOT. eqvect (raq, aq, zero, accep) ) CALL errore('set_giq',& 'problems with the input group',1) do ipol = 1, 3 wrk (ipol) = raq (ipol) - aq (ipol) enddo call cryst_to_cart (1, wrk, bg, 1) gi (:, isym) = wrk (:) IF (irotmq == 0) THEN raq=-raq IF (eqvect (raq, aq, zero, accep)) THEN irotmq=isym wrk = aq - raq call cryst_to_cart (1, wrk, bg, 1) gimq = wrk ENDIF ENDIF enddo ! ! ... and in -q+G ! if (minus_q.and.irotmq==0) then do isym = nsymq+1,nsym raq = 0.d0 do ipol = 1, 3 do jpol = 1, 3 raq (ipol) = raq (ipol) + DBLE (s (ipol, jpol, isym) ) * & aq (jpol) enddo enddo raq=-raq if (eqvect (raq, aq, zero, accep) ) then wrk = aq - raq call cryst_to_cart (1, wrk, bg, 1) gimq (:) = wrk (:) irotmq=isym endif if (irotmq /= 0 ) exit enddo endif IF (minus_q.AND. irotmq == 0 ) & CALL errore('set_giq','problem with minus_q',1) ! return end subroutine set_giq PHonon/PH/allocate_pert.f900000644000700200004540000000264512053145632014733 0ustar marsamoscm! ! Copyright (C) 2001-2009 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine allocate_pert() !----------------------------------------------------------------------- ! ! dynamical allocation of arrays: quantities depending on the ! maximum number of perturbations npertx ! USE ions_base, ONLY : nat USE modes, ONLY : npertx, t, tmq implicit none ! ! allocate space for the quantities with dimensions that depend ! on the maximum number of perturbations ! ALLOCATE ( t ( npertx, npertx, 48, 3 * nat ) ) ALLOCATE ( tmq ( npertx, npertx, 3 * nat ) ) RETURN END SUBROUTINE allocate_pert !----------------------------------------------------------------------- subroutine deallocate_pert() !----------------------------------------------------------------------- ! ! dynamical allocation of arrays: quantities depending on the ! maximum number of perturbations npertx ! USE modes, ONLY : t, tmq IMPLICIT NONE ! ! allocate space for the quantities with dimensions that depend ! on the maximum number of perturbations ! IF (ASSOCIATED(t)) DEALLOCATE ( t ) IF (ASSOCIATED(tmq)) DEALLOCATE ( tmq ) RETURN END SUBROUTINE deallocate_pert PHonon/PH/print_clock_ph.f900000644000700200004540000001107312053145632015106 0ustar marsamoscm! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine print_clock_ph !----------------------------------------------------------------------- USE io_global, ONLY : stdout USE uspp, only: okvan USE control_ph, ONLY : trans, zue, epsil USE ramanm, ONLY: lraman, elop USE nlcc_ph, ONLY: nlcc_any implicit none ! WRITE( stdout, * ) call print_clock ('PHONON') WRITE( stdout, * ) ' INITIALIZATION: ' call print_clock ('phq_setup') call print_clock ('phq_init') WRITE( stdout, * ) call print_clock ('phq_init') if (nlcc_any) call print_clock ('set_drhoc') call print_clock ('init_vloc') call print_clock ('init_us_1') !call print_clock ('init_us_2') call print_clock ('newd') call print_clock ('dvanqq') call print_clock ('drho') if ((epsil.or.zue).and.okvan) call print_clock ('cmpt_qdipol') if(epsil) then WRITE( stdout, * ) WRITE( stdout, * ) ' DIELECTRIC CONSTANT AND EFFECTIVE CHARGES:' call print_clock ('solve_e') call print_clock ('dielec') call print_clock ('zstar_eu') #ifdef TIMING_ZSTAR_US WRITE( stdout, * ) call print_clock ('zstar_eu_us') call print_clock ('zstar_us_1') call print_clock ('zstar_us_2') call print_clock ('zstar_us_3') call print_clock ('zstar_us_4') call print_clock ('zstar_us_5') #endif #ifdef TIMING_ADD_DKMDS WRITE( stdout, * ) call print_clock ('add_dkmds') call print_clock ('add_dkmds1') call print_clock ('add_dkmds2') call print_clock ('add_dkmds3') call print_clock ('add_dkmds4') call print_clock ('add_dkmds5') call print_clock ('add_dkmds6') #endif if (lraman.OR.elop) then WRITE( stdout, * ) WRITE( stdout, * ) ' RAMAN COEFFICIENTS, THIRD-ORDER CHI:' call print_clock ('dhdrhopsi') if (elop) call print_clock ('el_opt') endif if (lraman) call print_clock ('dvpsi_e2') if (lraman) call print_clock ('solve_e2') endif if(trans) then WRITE( stdout, * ) WRITE( stdout, * ) ' DYNAMICAL MATRIX:' call print_clock ('dynmat0') call print_clock ('phqscf') call print_clock ('dynmatrix') WRITE( stdout, * ) call print_clock ('phqscf') call print_clock ('solve_linter') call print_clock ('drhodv') if (zue) call print_clock('add_zstar_ue') if (zue) call print_clock('add_zstar_1') if (zue.and.okvan) call print_clock('add_zstar_us') endif WRITE( stdout, * ) call print_clock ('dynmat0') call print_clock ('dynmat_us') call print_clock ('addusdynmat1') call print_clock ('d2ionq') if (nlcc_any) call print_clock ('dynmatcc') WRITE( stdout, * ) call print_clock ('dynmat_us') call print_clock ('addusdynmat') WRITE( stdout, * ) call print_clock ('phqscf') call print_clock ('solve_linter') WRITE( stdout, * ) call print_clock ('solve_linter') call print_clock ('dvqpsi_us') call print_clock ('ortho') call print_clock ('cgsolve') call print_clock ('incdrhoscf') call print_clock ('addusddens') call print_clock ('vpsifft') call print_clock ('dv_of_drho') call print_clock ('mix_pot') call print_clock ('ef_shift') call print_clock ('localdos') #ifdef __MPI call print_clock ('psymdvscf') #else call print_clock ('symdvscf') #endif call print_clock ('newdq') call print_clock ('adddvscf') call print_clock ('drhodvus') WRITE( stdout, * ) call print_clock ('dvqpsi_us') call print_clock ('dvqpsi_us_on') WRITE( stdout, * ) call print_clock ('cgsolve') call print_clock ('ch_psi') WRITE( stdout, * ) call print_clock ('ch_psi') call print_clock ('first') call print_clock ('h_psiq') call print_clock ('last') WRITE( stdout, * ) call print_clock ('h_psiq') call print_clock ('firstfft') call print_clock ('product') call print_clock ('secondfft') call print_clock ('add_vuspsi') WRITE( stdout, * ) call print_clock ('incdrhoscf') call print_clock ('addusdbec') WRITE( stdout, * ) call print_clock ('drhodvus') call print_clock ('addusddort') WRITE( stdout, * ) WRITE( stdout, * ) ' General routines' call print_clock ('calbec') call print_clock ('fft') call print_clock ('ffts') call print_clock ('fftw') call print_clock ('cinterpolate') call print_clock ('davcio') call print_clock ('write_rec') WRITE( stdout, * ) return end subroutine print_clock_ph PHonon/PH/ep_matrix_element_wannier.f900000644000700200004540000005001212053145632017330 0ustar marsamoscm! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- SUBROUTINE ep_matrix_element_wannier() !----------------------------------------------------------------------- ! ! Electron-phonon calculation from data saved in fildvscf ! USE kinds, ONLY : DP USE cell_base, ONLY : celldm, omega, ibrav USE ions_base, ONLY : nat, ntyp => nsp, ityp, tau, amass USE gvecs, ONLY: doublegrid USE fft_base, ONLY : dfftp, dffts USE noncollin_module, ONLY : nspin_mag USE dynmat, ONLY : dyn, w2 USE qpoint, ONLY : xq, nksq, ikks USE modes, ONLY : npert, nirr USE control_ph, ONLY : trans USE units_ph, ONLY : iudyn, lrdrho, iudvscf USE io_global, ONLY : stdout USE mp_global, ONLY : me_pool, root_pool USE modes, ONLY : u USE klist, ONLY : xk USE wvfct, ONLY : npwx USE el_phon, ONLY: elph_mat, kpq, g_kpq, igqg, xk_gamma ! IMPLICIT NONE ! LOGICAL :: read_dvscf_cart, ascii_dvscf INTEGER :: irr, imode0, ipert, is, ik ! counter on the representations ! counter on the modes ! the change of Vscf due to perturbations COMPLEX(DP), POINTER :: dvscfin(:,:,:), dvscfins (:,:,:) CALL start_clock ('elphon') ascii_dvscf=.false. if(elph_mat) read_dvscf_cart=.true. if(read_dvscf_cart) then write(stdout,*) write(stdout,*) 'Reading dvscf in cartesian coordinates !' write(stdout,*) u=CMPLX(0.d0,0.d0) do irr=1,3*nat u(irr,irr)=CMPLX(1.d0,0.d0) enddo ! if(ascii_dvscf) then ! ALLOCATE (dvrot ( nrxx , nspin , 3*nat) ) ! fildvscf_asc=trim(tmp_dir)//trim(prefix)//"."//trim(fildvscf)//'1' ! open(unit=7899,file=fildvscf_asc,status='unknown') ! dvrot=CMPLX(0.0,0.0) ! do na=1,nat ! do ipol=1,3 ! irr=(na-1)*3+ipol ! do k = 1, dfftp%nr3 ! do j = 1, dfftp%nr2 ! do i = 1, dfftp%nr1 ! read(7899,*) n, rep,imp ! dvrot(n,1,irr)=CMPLX(rep,imp) ! enddo ! enddo ! enddo ! enddo ! enddo ! close(7899) ! endif endif ! ! read Delta Vscf and calculate electron-phonon coefficients ! imode0 = 0 DO irr = 1, nirr ALLOCATE (dvscfin (dfftp%nnr, nspin_mag , npert(irr)) ) ! if(ascii_dvscf) then ! DO ipert = 1, npert(irr) ! dvscfin(1:dfftp%nnr,:,ipert)=dvrot(1:dfftp%nnr,:,imode0+ipert) ! enddo ! else DO ipert = 1, npert (irr) CALL davcio_drho ( dvscfin(1,1,ipert), lrdrho, iudvscf, & imode0 + ipert, -1 ) END DO ! endif IF (doublegrid) THEN ALLOCATE (dvscfins (dffts%nnr, nspin_mag , npert(irr)) ) DO is = 1, nspin_mag DO ipert = 1, npert(irr) CALL cinterpolate (dvscfin(1,is,ipert),dvscfins(1,is,ipert),-1) ENDDO ENDDO ELSE dvscfins => dvscfin ENDIF CALL newdq (dvscfin, npert(irr)) CALL elphel_refolded (npert (irr), imode0, dvscfins) ! imode0 = imode0 + npert (irr) IF (doublegrid) DEALLOCATE (dvscfins) DEALLOCATE (dvscfin) ENDDO ! ! now read the eigenvalues and eigenvectors of the dynamical matrix ! calculated in a previous run ! IF (.NOT.trans) CALL readmat (iudyn, ibrav, celldm, nat, ntyp, & ityp, omega, amass, tau, xq, w2, dyn) ! deallocate(xk_gamma) deallocate(kpq,g_kpq,igqg) ! CALL stop_clock ('elphon') RETURN END SUBROUTINE ep_matrix_element_wannier !----------------------------------------------------------------------- SUBROUTINE elphsum_wannier(q_index) !----------------------------------------------------------------------- ! ! Sum over BZ of the electron-phonon matrix elements el_ph_mat ! Original routine written by Francesco Mauri ! Adapted to wannier functions by Matteo Calandra ! Dev. Comment: missing calc_sigma_yet !----------------------------------------------------------------------- USE kinds, ONLY : DP USE ions_base, ONLY : nat, ityp, tau,amass,tau, ntyp => nsp, atm USE cell_base, ONLY : at, bg, ibrav, celldm USE symm_base, ONLY : s, sr, irt, nsym, time_reversal, invs, ftau, copy_sym, inverse_s USE klist, ONLY : xk, nelec USE wvfct, ONLY : nbnd, et USE el_phon USE mp_global, ONLY : me_pool, root_pool, inter_pool_comm, npool, intra_pool_comm USE io_global, ONLY : stdout,ionode USE io_files, ONLY : prefix USE qpoint, ONLY : xq, nksq USE dynmat, ONLY : dyn, w2 USE modes, ONLY : u, gi, gimq, irgq, irotmq USE control_ph, only : lgamma USE lsda_mod, only : isk,nspin, current_spin,lsda USE mp, ONLY: mp_sum ! IMPLICIT NONE ! INTEGER :: q_index ! ! logical :: minus_qloc,sym (48) integer :: nq, imq, isq(48) INTEGER :: ik, ikk, ikq, ibnd, jbnd, ipert, jpert, nu, mu, & ios, iuelphmat,i,j,nt,k INTEGER :: iu_sym,nmodes,nsymq INTEGER :: io_file_unit ! for star_q REAL(DP) :: rtauloc(3,48,nat) ! end of star_q definitions real(DP) :: sxq (3, 48) REAL(DP) xk_dummy(3) character(len=80) :: filelph CHARACTER(len=256) :: file_elphmat ! COMPLEX(DP) :: el_ph_sum (3*nat,3*nat), dyn_corr(3*nat,3*nat) INTEGER, EXTERNAL :: find_free_unit CHARACTER (LEN=6), EXTERNAL :: int_to_char nmodes=3*nat write(filelph,'(A5,f9.6,A1,f9.6,A1,f9.6)') 'elph.',xq(1),'.',xq(2),'.',xq(3) file_elphmat=trim(adjustl(prefix))//'_elph.mat.q_'// TRIM( int_to_char( q_index ) ) ! parallel case: only first node writes IF ( .not.ionode ) THEN iuelphmat = 0 ELSE ! ! First I dump information for the electron-phonon interaction ! ! iuelphmat = find_free_unit() OPEN (unit = iuelphmat, file = file_elphmat, status = 'unknown', err = & 111, iostat = ios, form='unformatted') 111 CALL errore ('elphon', 'opening file'//file_elphmat, ABS (ios) ) REWIND (iuelphmat) xk_dummy(:)=xq(:) call cryst_to_cart(1,xk_dummy,at,-1) WRITE (iuelphmat) xk_dummy WRITE (iuelphmat) nelec WRITE (iuelphmat) elph_nbnd_min,elph_nbnd_max,nbnd WRITE (iuelphmat) nmodes, nksq, nat, ntyp WRITE (iuelphmat) ibrav,(celldm(j),j=1,6) WRITE(iuelphmat) (atm(j),j=1,ntyp),(amass(j),j=1,ntyp), & (ityp(j),j=1,nat),((tau(j,i),j=1,3),i=1,nat) WRITE (iuelphmat) (w2 (nu) , nu = 1, nmodes) WRITE (iuelphmat) ((u(ipert,jpert),ipert=1,nmodes),jpert=1,nmodes) WRITE (iuelphmat) ((dyn(ipert,jpert),ipert=1,3*nat),jpert=1,3*nat) do ik=1,nksq IF (lgamma) THEN ikk = ik ikq = ik ELSE ikk = 2 * ik - 1 ikq = ikk + 1 ENDIF xk_dummy(:)=xk(:,ikk) call cryst_to_cart(1,xk_dummy,at,-1) WRITE (iuelphmat) (xk_dummy(ipert),ipert=1,3) WRITE (iuelphmat) (et(ibnd,ikk),ibnd=elph_nbnd_min,elph_nbnd_max) do nu=1,nmodes WRITE (iuelphmat) & ((el_ph_mat (jbnd, ibnd, ik, nu),jbnd=elph_nbnd_min,elph_nbnd_max),& ibnd=elph_nbnd_min,elph_nbnd_max) enddo enddo ! ! Then I dump symmetry operations ! minus_qloc = .true. sym = .false. sym(1:nsym) = .true. call smallg_q (xq, 0, at, bg, nsym, s, ftau, sym, minus_qloc) nsymq = copy_sym(nsym, sym) ! recompute the inverses as the order of sym.ops. has changed CALL inverse_s ( ) ! part 2: this redoes most of the above, plus it computes irgq, gi, gimq CALL smallgq (xq, at, bg, s, nsym, irgq, nsymq, irotmq, & minus_qloc, gi, gimq) sym(1:nsym)=.true. call sgam_ph (at, bg, nsym, s, irt, tau, rtauloc, nat, sym) call star_q(xq, at, bg, nsym , s , invs , nq, sxq, & isq, imq, .FALSE. ) do j=1,3 write(iuelphmat) (at(i,j),i=1,3) enddo do j=1,3 write(iuelphmat) (bg(i,j),i=1,3) enddo write(iuelphmat) nsym,nq,imq do i=1,nsym write(iuelphmat) i,invs(i),isq(i) do j=1,3 do k=1,3 write(iuelphmat) k,j, s(k,j,i) enddo enddo do j=1,nat write(iuelphmat) j, irt(i,j) enddo do j=1,3 do k=1,nat write(iuelphmat) j,i, rtauloc(j,i,k) enddo enddo do j=1,3 write(iuelphmat) j, sxq(j,i) enddo enddo close(iuelphmat) endif ! ! RETURN END SUBROUTINE ELPHSUM_WANNIER ! !----------------------------------------------------------------------- SUBROUTINE elphel_refolded (npe, imode0, dvscfins) !----------------------------------------------------------------------- ! ! Calculation of the electron-phonon matrix elements el_ph_mat ! <\psi(k+q)|dV_{SCF}/du^q_{i a}|\psi(k)> ! Original routine written by Francesco Mauri ! USE kinds, ONLY : DP USE fft_base, ONLY : dffts USE wavefunctions_module, ONLY: evc USE io_files, ONLY: iunigk, prefix, diropn USE klist, ONLY: xk USE lsda_mod, ONLY: lsda, current_spin, isk USE noncollin_module, ONLY : noncolin, npol, nspin_mag USE wvfct, ONLY: nbnd, npw, npwx, igk USE uspp, ONLY : vkb USE el_phon, ONLY : el_ph_mat, iunwfcwann, igqg, kpq, g_kpq, & xk_gamma, npwq_refolded, lrwfcr USE modes, ONLY : u USE units_ph, ONLY : iubar, lrbar, lrwfc, iuwfc USE eqv, ONLY : dvpsi!, evq USE qpoint, ONLY : igkq, npwq, nksq, ikks, ikqs USE control_ph, ONLY : trans, lgamma USE mp_global, ONLY: intra_pool_comm, me_pool, root_pool USE mp, ONLY: mp_sum USE ions_base, ONLY : nat USE io_global, ONLY : stdout USE gvecs, ONLY : nls IMPLICIT NONE ! INTEGER :: npe, imode0 COMPLEX(DP) :: dvscfins (dffts%nnr, nspin_mag, npe) COMPLEX(DP), allocatable :: evq(:,:) ! LOCAL variables logical :: exst INTEGER :: nrec, ik, ikk, ikq, ikqg,ipert, mode, ibnd, jbnd, ir, ig, & ios COMPLEX(DP) , ALLOCATABLE :: aux1 (:,:), elphmat (:,:,:) COMPLEX(DP), EXTERNAL :: zdotc INTEGER, EXTERNAL :: find_free_unit ! allocate (evq(npol*npwx,nbnd)) ALLOCATE (aux1 (dffts%nnr, npol)) ALLOCATE (elphmat ( nbnd , nbnd , 3*nat)) ! iunwfcwann=find_free_unit() ! CALL diropn (iunwfcwann, 'wfc', lrwfc, exst, dvscf_dir) ! IF (.NOT.exst) THEN ! CALL errore ('elphel_refolded', 'file '//trim(prefix)//'.wfc not found in Rotated_DVSCF', 1) ! END IF ! ! Start the loops over the k-points ! IF (nksq.GT.1) REWIND (unit = iunigk) DO ik = 1, nksq IF (nksq.GT.1) THEN READ (iunigk, err = 100, iostat = ios) npw, igk 100 CALL errore ('elphel', 'reading igk', ABS (ios) ) ENDIF ! ! ik = counter of k-points with vector k ! ikk= index of k-point with vector k ! ikq= index of k-point with vector k+q ! k and k+q are alternated if q!=0, are the same if q=0 ! IF (lgamma) npwq = npw ikk = ikks(ik) ikq = ikqs(ik) ikqg = kpq(ik) IF (lsda) current_spin = isk (ikk) IF (.NOT.lgamma.AND.nksq.GT.1) THEN READ (iunigk, err = 200, iostat = ios) npwq, igkq 200 CALL errore ('elphel', 'reading igkq', ABS (ios) ) ENDIF ! CALL init_us_2 (npwq, igkq, xk (1, ikq), vkb) ! ! read unperturbed wavefuctions psi(k) and psi(k+q) ! evc=cmplx(0.d0,0.d0) ! Warning error in reading wfc, this could explain. ! We read here the wfc at the Gamma point, that is ! that saved by Wannier. ! CALL davcio (evc, lrwfc, iunwfcwann, ik, - 1) ! CALL davcio (evq, lrwfc, iunwfcwann, ikqg, - 1) ! IF (nksq.GT.1) THEN ! IF (lgamma) THEN ! CALL davcio (evc, lrwfc, iunwfcwann, ikk, - 1) ! ELSE ! CALL davcio (evc, lrwfc, iunwfcwann, ik, - 1) ! CALL davcio (evq, lrwfc, iunwfcwann, ikqg, - 1) ! ENDIF ! ENDIF ! call read_wfc_rspace_and_fwfft( evc , ik , lrwfcr , iunwfcwann , npw , igk ) call calculate_and_apply_phase(ik, ikqg, igqg, npwq_refolded, g_kpq,xk_gamma, evq, .true.) DO ipert = 1, npe nrec = (ipert - 1) * nksq + ik ! ! dvbare_q*psi_kpoint is read from file (if available) or recalculated ! IF (trans) THEN CALL davcio (dvpsi, lrbar, iubar, nrec, - 1) ELSE mode = imode0 + ipert ! TODO : .false. or .true. ??? CALL dvqpsi_us (ik, u (1, mode), .FALSE. ) ENDIF ! ! calculate dvscf_q*psi_k ! DO ibnd = 1, nbnd CALL cft_wave (evc(1, ibnd), aux1, +1) CALL apply_dpot(dffts%nnr, aux1, dvscfins(1,1,ipert), current_spin) CALL cft_wave (dvpsi(1, ibnd), aux1, -1) END DO CALL adddvscf (ipert, ik) ! ! calculate elphmat(j,i)= for this pertur ! DO ibnd =1, nbnd DO jbnd = 1, nbnd elphmat (jbnd, ibnd, ipert) = zdotc (npwq_refolded, evq (1, jbnd), 1, & dvpsi (1, ibnd), 1) IF (noncolin) & elphmat (jbnd, ibnd, ipert) = elphmat (jbnd, ibnd, ipert)+ & zdotc (npwq_refolded, evq(npwx+1,jbnd),1,dvpsi(npwx+1,ibnd), 1) ENDDO ENDDO ENDDO ! CALL mp_sum (elphmat, intra_pool_comm) ! ! save all e-ph matrix elements into el_ph_mat ! DO ipert = 1, npe DO jbnd = 1, nbnd DO ibnd = 1, nbnd el_ph_mat (ibnd, jbnd, ik, ipert + imode0) = elphmat (ibnd, jbnd, ipert) ENDDO ENDDO ENDDO ENDDO ! CLOSE( UNIT = iunwfcwann, STATUS = 'KEEP' ) ! DEALLOCATE (elphmat) DEALLOCATE (aux1) DEALLOCATE(evq) ! RETURN END SUBROUTINE elphel_refolded ! subroutine get_equivalent_kpq(xk,xq,kpq,g_kpq, igqg) !==================================================================! ! ! ! Set up the k+q shell for electron-phonon coupling ! ! ! ! This routine finds the G vectors such that ! ! k+q+G=k' with k and k' belonging to nksq ! ! for each k, the G vector is stored in g_kpq ! ! k'=kpq(ik) ! ! and finally igqg(ik) is the index that allows to find ! ! the g vector g_kpq in the list of all the G vectors ! ! ! ! Matteo Calandra ! !=================================================================== USE kinds, ONLY : DP USE io_global, ONLY : stdout USE cell_base, ONLY : at, bg USE qpoint, ONLY : nksq, ikks USE gvect, ONLY: g, gg USE qpoint, ONLY : nksq USE mp_global, ONLY : intra_pool_comm USE mp, ONLY : mp_sum ! WARNING g_kpq mesh is an integer implicit none ! Variables that are private integer :: iqx,iqy,iqz,i,j,k,n,nn,iq,ik, ig integer :: kpq(nksq),g_kpq(3,nksq),igqg(nksq) integer, allocatable :: ig_check(:) real(kind=dp) :: gg_ real(kind=dp) :: xq(3), xk(3,*) real(kind=dp) :: xkpq(3),Gvec(3),xq_crys(3) real(kind=dp), allocatable :: xk_crys(:,:) ! ! nksq = number of k point per pool withour k+q ! ! ! The xk_point entering here must be the k and not ! the k+q ! xq_crys=xq call cryst_to_cart (1, xq_crys, at, -1) allocate(xk_crys(3,nksq)) do ik=1,nksq xk_crys(1:3,ik)=xk(1:3,ik) enddo call cryst_to_cart (nksq, xk_crys, at, -1) ! ! kpt_latt are the BZ vectors in crystalline coordinates ! xq is the q vector in crystalline coordinates ! do iq=1,nksq xkpq(:)=xk_crys(:,iq)+xq_crys(:) do i=1,nksq do iqx=-4,4 do iqy=-4,4 do iqz=-4,4 Gvec(1)=real(iqx,dp)+xkpq(1) Gvec(2)=real(iqy,dp)+xkpq(2) Gvec(3)=real(iqz,dp)+xkpq(3) if(dabs(xk_crys(1,i)-Gvec(1)).lt.1.d-6.and. & dabs(xk_crys(2,i)-Gvec(2)).lt.1.d-6.and. & dabs(xk_crys(3,i)-Gvec(3)).lt.1.d-6) then kpq(iq)=i g_kpq(1,iq)=-iqx g_kpq(2,iq)=-iqy g_kpq(3,iq)=-iqz goto 99 endif enddo enddo enddo enddo CALL errore ('get_equivalent_kpq', 'cannot find index k+q ', 2 ) stop 99 continue enddo ! ! here between all the g-vectors I find the index of that ! related to the translation in the Brillouin zone. ! Warning: if G does not belong to the processor igqg is zero. ! igqg=0 do ik=1,nksq Gvec(:) = REAL( g_kpq(:,ik),dp ) call cryst_to_cart (1, Gvec, bg, 1) gg_ = Gvec(1)*Gvec(1) + Gvec(2)*Gvec(2) + Gvec(3)*Gvec(3) igqg(ik)=0 ig=1 do while (gg(ig) <= gg_ + 1.d-6) if ( (abs(g(1,ig)-Gvec(1)) < 1.d-6) .and. & (abs(g(2,ig)-Gvec(2)) < 1.d-6) .and. & (abs(g(3,ig)-Gvec(3)) < 1.d-6) ) then igqg(ik) = ig endif ig= ig +1 end do end do allocate(ig_check(nksq)) ig_check=igqg CALL mp_sum( ig_check, intra_pool_comm ) do ik=1,nksq if(ig_check(ik).eq.0) & CALL errore('get_equivalent_kpq', & ' g_kpq vector is not in the list of Gs', 100*ik ) enddo deallocate(xk_crys) end subroutine get_equivalent_kpq subroutine calculate_and_apply_phase(ik, ikqg, igqg, npwq_refolded, g_kpq, xk_gamma, evq, lread) USE kinds, ONLY : DP USE fft_base, ONLY : dffts USE fft_interfaces, ONLY : fwfft, invfft USE wvfct, ONLY: nbnd, npw, npwx, g2kin, ecutwfc, nbnd USE gvect, ONLY : ngm, g USE gvecs, ONLY : nls USE cell_base, ONLY : bg, tpiba2 USE qpoint, ONLY : nksq, npwq USE wavefunctions_module, ONLY : evc ! USE eqv, ONLY : evq USE noncollin_module, ONLY : npol USE el_phon, ONLY:iunwfcwann, lrwfcr IMPLICIT NONE LOGICAL :: lread INTEGER :: ik, ikqg, npwq_refolded INTEGER :: igqg(nksq) INTEGER :: g_kpq(3,nksq) REAL (DP) :: xk_gamma(3,nksq) complex(dp) :: evq(npwx*npol,nbnd) ! internal INTEGER :: npw_, m,i INTEGER, allocatable :: igk_(:), igkq_(:) REAL(DP) :: xkqg(3), g_(3), g_scra(3,ngm) COMPLEX (DP), allocatable :: psi_scratch(:) complex(DP), allocatable :: phase(:) allocate(igk_(npwx), igkq_(npwx)) allocate (psi_scratch ( dffts%nnr) ) allocate (phase(dffts%nnr)) call flush_unit (6) g_scra=g g_(:)=real( g_kpq(:,ik), dp ) call cryst_to_cart (1, g_, bg, 1) xkqg(:)=xk_gamma(:,ikqg)+g_(:) npw_=0 npwq_refolded=0 igk_=0 igkq_=0 call gk_sort (xk_gamma(1,ikqg), ngm, g_scra, ecutwfc / tpiba2, npw_, igk_, g2kin) if(lread) then call read_wfc_rspace_and_fwfft( evq , ikqg , lrwfcr , iunwfcwann , npw_ , igk_ ) endif call gk_sort (xkqg, ngm, g_scra, ecutwfc / tpiba2, npwq_refolded, igkq_, g2kin) phase(:) = CMPLX(0.d0,0.d0) if ( igqg(ik)>0) then phase( nls(igqg(ik)) ) = (1.d0,0.d0) endif CALL invfft ('Wave', phase, dffts) ! call cft3s (phase, nr1s, nr2s, nr3s, nrx1s, nrx2s, nrx3s, +2) phase(:)=conjg(phase(:)) if(npwq_refolded.ne.npw_) call errore('elphel_refolded', 'Warning : npwq_refolded \= npw_',-1) do m=1,nbnd psi_scratch = (0.d0, 0.d0) ! psi_scratch(nls (igk_ (1:npw_) ) ) = evq (1:npw_, m) psi_scratch(nls (igk_ (1:npw) ) ) = evq (1:npw, m) CALL invfft ('Wave', psi_scratch, dffts) ! call cft3s (psic, nr1s, nr2s, nr3s, nrx1s, nrx2s, nrx3s, +2) psi_scratch(1:dffts%nnr) = psi_scratch(1:dffts%nnr) * phase(1:dffts%nnr) ! call cft3s (psic, nr1s, nr2s, nr3s, nrx1s, nrx2s, nrx3s, -2) CALL fwfft ('Wave', psi_scratch, dffts) evq(1:npwq_refolded,m) = psi_scratch(nls (igkq_(1:npwq_refolded) ) ) enddo deallocate(psi_scratch) DEALLOCATE(phase) deallocate(igk_, igkq_) return end subroutine calculate_and_apply_phase PHonon/PH/deallocate_part.f900000644000700200004540000000115612053145632015234 0ustar marsamoscm! ! Copyright (C) 2001-2004 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !-------------------------------------------------- subroutine deallocate_part() !----------===============------------------------- USE partial, ONLY : comp_irr, done_irr, atomo IMPLICIT NONE if (allocated(comp_irr)) deallocate (comp_irr) if (allocated(done_irr)) deallocate (done_irr) if (allocated(atomo)) deallocate (atomo) return end subroutine deallocate_part PHonon/PH/dvanqq.f900000644000700200004540000002334512053145632013407 0ustar marsamoscm! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !---------------------------------------------------------------------- subroutine dvanqq !---------------------------------------------------------------------- ! ! This routine calculates four integrals of the Q functions and ! its derivatives with V_loc and V_eff which are used ! to compute term dV_bare/dtau * psi in addusdvqpsi and in addusdynmat. ! The result is stored in int1,int2,int4,int5. The routine is called ! only once. int4 and int5 are deallocated after use in addusdynmat. ! int1 -> Eq. B20 of Ref.[1] ! int2 -> Eq. B21 of Ref.[1] ! int4 -> Eq. B23 of Ref.[1] ! int5 -> Eq. B24 of Ref.[1] ! ! [1] PRB 64, 235118 (2001). ! USE kinds, only : DP USE cell_base, ONLY : omega, tpiba2, tpiba USE ions_base, ONLY : nat, ityp, ntyp => nsp USE fft_base, ONLY: dfftp USE fft_interfaces, ONLY: fwfft use gvect, only : ngm, gg, nl, g, mill, eigts1, eigts2, eigts3 use spin_orb, only : lspinorb use scf, only : v, vltot use noncollin_module, ONLY : noncolin, nspin_mag USE uspp, ONLY: okvan USE uspp_param, ONLY: upf, lmaxq, nh USE phus, ONLY : int1, int2, int4, int4_nc, int5, int5_so USE eqv, ONLY : vlocq USE qpoint, ONLY : eigqts, xq USE control_ph, ONLY : rec_code_read, lgamma USE mp_global, ONLY: intra_pool_comm USE mp, ONLY: mp_sum implicit none ! ! And the local variables ! integer :: nt, na, nb, ig, nta, ntb, ir, ih, jh, ijh, ipol, jpol, is ! counters integer :: is1, is2, ijs, lh, kh, find_ijh real(DP), allocatable :: qmod (:), qmodg (:), qpg (:,:), & ylmkq (:,:), ylmk0 (:,:) ! the modulus of q+G ! the modulus of G ! the q+G vectors ! the spherical harmonics complex(DP) :: fact, fact1, zdotc complex(DP), allocatable :: aux1 (:), aux2 (:),& aux3 (:), aux5 (:), veff (:,:), sk(:) ! work space complex(DP), allocatable, target :: qgm(:) ! the augmentation function at G complex(DP), pointer :: qgmq (:) ! the augmentation function at q+G if (.not.okvan) return if (rec_code_read >= -20) return call start_clock ('dvanqq') int1(:,:,:,:,:) = (0.d0, 0.d0) int2(:,:,:,:,:) = (0.d0, 0.d0) int4(:,:,:,:,:) = (0.d0, 0.d0) int5(:,:,:,:,:) = (0.d0, 0.d0) allocate (sk ( ngm)) allocate (aux1( ngm)) allocate (aux2( ngm)) allocate (aux3( ngm)) allocate (aux5( ngm)) allocate (qmodg( ngm)) allocate (ylmk0( ngm , lmaxq * lmaxq)) allocate (qgm ( ngm)) if (.not.lgamma) then allocate (ylmkq(ngm , lmaxq * lmaxq)) allocate (qmod( ngm)) allocate (qgmq( ngm)) else qgmq =>qgm endif ! ! compute spherical harmonics ! call ylmr2 (lmaxq * lmaxq, ngm, g, gg, ylmk0) do ig = 1, ngm qmodg (ig) = sqrt (gg (ig) ) enddo if (.not.lgamma) then allocate (qpg (3, ngm)) call setqmod (ngm, xq, g, qmod, qpg) call ylmr2 (lmaxq * lmaxq, ngm, qpg, qmod, ylmkq) deallocate (qpg) do ig = 1, ngm qmod (ig) = sqrt (qmod (ig) ) enddo endif ! ! we start by computing the FT of the effective potential ! allocate (veff ( dfftp%nnr , nspin_mag)) do is = 1, nspin_mag if (nspin_mag.ne.4.or.is==1) then do ir = 1, dfftp%nnr veff (ir, is) = CMPLX(vltot (ir) + v%of_r (ir, is), 0.d0,kind=DP) enddo else do ir = 1, dfftp%nnr veff (ir, is) = CMPLX(v%of_r (ir, is), 0.d0,kind=DP) enddo endif CALL fwfft ('Dense', veff (:, is), dfftp) enddo ! ! We compute here four of the five integrals needed in the phonon ! fact1 = CMPLX(0.d0, - tpiba * omega,kind=DP) ! do ntb = 1, ntyp if (upf(ntb)%tvanp ) then ijh = 0 do ih = 1, nh (ntb) do jh = ih, nh (ntb) ijh = ijh + 1 ! ! compute the augmentation function ! call qvan2 (ngm, ih, jh, ntb, qmodg, qgm, ylmk0) ! if (.not.lgamma) call qvan2 (ngm, ih, jh, ntb, qmod, qgmq, ylmkq) ! ! NB: for this integral the moving atom and the atom of Q ! do not necessarily coincide ! do nb = 1, nat if (ityp (nb) == ntb) then do ig = 1, ngm aux1 (ig) = qgmq (ig) * eigts1 (mill(1,ig), nb) & * eigts2 (mill(2,ig), nb) & * eigts3 (mill(3,ig), nb) enddo do na = 1, nat fact = eigqts (na) * CONJG(eigqts (nb) ) ! ! nb is the atom of the augmentation function ! nta = ityp (na) do ig=1, ngm sk(ig)=vlocq(ig,nta) * eigts1(mill(1,ig), na) & * eigts2(mill(2,ig), na) & * eigts3(mill(3,ig), na) enddo do ipol = 1, 3 do ig=1, ngm aux5(ig)= sk(ig) * (g (ipol, ig) + xq (ipol) ) enddo int2 (ih, jh, ipol, na, nb) = fact * fact1 * & zdotc (ngm, aux1, 1, aux5, 1) do jpol = 1, 3 if (jpol >= ipol) then do ig = 1, ngm aux3 (ig) = aux5 (ig) * & (g (jpol, ig) + xq (jpol) ) enddo int5 (ijh, ipol, jpol, na, nb) = & CONJG(fact) * tpiba2 * omega * & zdotc (ngm, aux3, 1, aux1, 1) else int5 (ijh, ipol, jpol, na, nb) = & int5 (ijh, jpol, ipol, na, nb) endif enddo enddo enddo if (.not.lgamma) then do ig = 1, ngm aux1 (ig) = qgm (ig) * eigts1 (mill(1,ig), nb) & * eigts2 (mill(2,ig), nb) & * eigts3 (mill(3,ig), nb) enddo endif do is = 1, nspin_mag do ipol = 1, 3 do ig = 1, ngm aux2 (ig) = veff (nl (ig), is) * g (ipol, ig) enddo int1 (ih, jh, ipol, nb, is) = - fact1 * & zdotc (ngm, aux1, 1, aux2, 1) do jpol = 1, 3 if (jpol >= ipol) then do ig = 1, ngm aux3 (ig) = aux2 (ig) * g (jpol, ig) enddo int4 (ijh, ipol, jpol, nb, is) = - tpiba2 * & omega * zdotc (ngm, aux3, 1, aux1, 1) else int4 (ijh, ipol, jpol, nb, is) = & int4 (ijh, jpol, ipol, nb, is) endif enddo enddo enddo endif enddo enddo enddo do ih = 1, nh (ntb) do jh = ih + 1, nh (ntb) ! ! We use the symmetry properties of the integral factor ! do nb = 1, nat if (ityp (nb) == ntb) then do ipol = 1, 3 do is = 1, nspin_mag int1(jh,ih,ipol,nb,is) = int1(ih,jh,ipol,nb,is) enddo do na = 1, nat int2(jh,ih,ipol,na,nb) = int2(ih,jh,ipol,na,nb) enddo enddo endif enddo enddo enddo endif enddo #ifdef __MPI call mp_sum( int1, intra_pool_comm ) call mp_sum( int2, intra_pool_comm ) call mp_sum( int4, intra_pool_comm ) call mp_sum( int5, intra_pool_comm ) #endif IF (noncolin) THEN CALL set_int12_nc(0) int4_nc = (0.d0, 0.d0) IF (lspinorb) int5_so = (0.d0, 0.d0) DO nt = 1, ntyp IF ( upf(nt)%tvanp ) THEN DO na = 1, nat IF (ityp(na)==nt) THEN IF (upf(nt)%has_so) THEN CALL transform_int4_so(int4,na) CALL transform_int5_so(int5,na) ELSE CALL transform_int4_nc(int4,na) IF (lspinorb) CALL transform_int5_nc(int5,na) END IF END IF END DO END IF END DO END IF ! do ih=1,nh(1) ! do jh=1,nh(1) ! do ipol=1,3 ! WRITE( stdout,'(3i5,2f20.10)') ipol,ih,jh,int2(ih,jh,ipol,1,1) ! enddo ! enddo ! enddo ! call stop_ph(.true.) deallocate (veff) if (.not.lgamma) then deallocate(qgmq) deallocate (qmod) deallocate (ylmkq) endif deallocate (qgm) deallocate (ylmk0) deallocate (qmodg) deallocate (aux5) deallocate (aux3) deallocate (aux2) deallocate (aux1) deallocate (sk) call stop_clock ('dvanqq') return end subroutine dvanqq PHonon/PH/close_phq.f900000644000700200004540000001002312053165070014055 0ustar marsamoscm! ! Copyright (C) 2001-2004 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !---------------------------------------------------------------------------- SUBROUTINE close_phq( flag ) !---------------------------------------------------------------------------- ! ! ... Close all files. ! ... Called at the end of the run with flag=.TRUE. (removes 'recover') ! ... or during execution with flag=.FALSE. (does not remove 'recover') ! USE io_files, ONLY : iunigk USE control_flags, ONLY : twfcollect USE paw_variables, ONLY : okpaw USE io_global, ONLY : ionode, stdout USE uspp, ONLY : okvan USE units_ph, ONLY : iuwfc, iudwf, iubar, iudrhous, iuebar, iudrho, & iudvscf, iucom, iudvkb3, iuint3paw USE control_ph, ONLY : zue, epsil USE recover_mod, ONLY : clean_recover USE output, ONLY : fildrho, fildvscf USE ramanm, ONLY : lraman, elop, iuchf, iud2w, iuba2 USE el_phon, ONLY : elph_mat,iunwfcwann ! IMPLICIT NONE ! LOGICAL :: flag LOGICAL :: exst, opnd ! ! IF ( twfcollect ) THEN ! INQUIRE( UNIT=iuwfc, OPENED=opnd ) IF (opnd) CLOSE( UNIT = iuwfc, STATUS = 'DELETE' ) ! ELSE ! INQUIRE( UNIT=iuwfc, OPENED=opnd ) IF (opnd) CLOSE( UNIT = iuwfc, STATUS = 'KEEP' ) ! END IF ! IF (flag) THEN INQUIRE( UNIT=iudwf, OPENED=opnd ) IF (opnd) CLOSE( UNIT = iudwf, STATUS = 'DELETE' ) INQUIRE( UNIT=iubar, OPENED=opnd ) IF (opnd) CLOSE( UNIT = iubar, STATUS = 'DELETE' ) ! IF ( okvan ) THEN INQUIRE( UNIT=iudrhous, OPENED=opnd ) IF (opnd) CLOSE( UNIT = iudrhous, STATUS = 'DELETE' ) ENDIF ! IF ( epsil .OR. zue ) THEN INQUIRE( UNIT=iuebar, OPENED=opnd ) IF (opnd) CLOSE( UNIT = iuebar, STATUS = 'DELETE' ) IF (okvan) THEN INQUIRE( UNIT=iucom, OPENED=opnd ) IF (opnd) CLOSE( UNIT = iucom, STATUS = 'DELETE' ) INQUIRE( UNIT=iudvkb3, OPENED=opnd ) IF (opnd) CLOSE( UNIT = iudvkb3, STATUS = 'DELETE' ) ENDIF ENDIF ELSE INQUIRE( UNIT=iudwf, OPENED=opnd ) IF (opnd) CLOSE( UNIT = iudwf, STATUS = 'KEEP' ) INQUIRE( UNIT=iubar, OPENED=opnd ) IF (opnd) CLOSE( UNIT = iubar, STATUS = 'KEEP' ) ! IF ( okvan ) THEN INQUIRE( UNIT=iudrhous, OPENED=opnd ) IF (opnd) CLOSE( UNIT = iudrhous, STATUS = 'KEEP' ) ENDIF ! IF ( epsil .OR. zue ) THEN INQUIRE( UNIT=iuebar, OPENED=opnd ) IF (opnd) CLOSE( UNIT = iuebar, STATUS = 'KEEP' ) IF (okvan) THEN INQUIRE( UNIT=iucom, OPENED=opnd ) IF (opnd) CLOSE( UNIT = iucom, STATUS = 'KEEP' ) INQUIRE( UNIT=iudvkb3, OPENED=opnd ) IF (opnd) CLOSE( UNIT = iudvkb3, STATUS = 'KEEP' ) ENDIF ENDIF ENDIF ! IF ( ionode .AND. fildrho /= ' ') THEN INQUIRE( UNIT=iudrho, OPENED=opnd ) IF (opnd) CLOSE( UNIT = iudrho, STATUS = 'KEEP' ) ENDIF ! IF ( flag ) CALL clean_recover() ! IF ( fildvscf /= ' ' ) THEN INQUIRE( UNIT=iudvscf, OPENED=opnd ) IF (opnd) CLOSE( UNIT = iudvscf, STATUS = 'KEEP' ) IF (okpaw) THEN INQUIRE( UNIT=iuint3paw, OPENED=opnd ) IF (opnd) CLOSE( UNIT = iuint3paw, STATUS = 'KEEP' ) ENDIF ENDIF ! IF (lraman .OR.elop) THEN INQUIRE( UNIT=iuchf, OPENED=opnd ) IF (opnd) CLOSE ( UNIT=iuchf, STATUS = 'KEEP' ) INQUIRE( UNIT=iud2w, OPENED=opnd ) IF (opnd) CLOSE ( UNIT=iud2w, STATUS = 'KEEP' ) INQUIRE( UNIT=iuba2, OPENED=opnd ) IF (opnd) CLOSE ( UNIT=iuba2, STATUS = 'KEEP' ) ENDIF ! INQUIRE( UNIT=iunigk, OPENED=opnd ) IF (opnd) CLOSE( UNIT = iunigk, STATUS = 'DELETE' ) IF (elph_mat) THEN INQUIRE( UNIT=iunwfcwann, OPENED=opnd ) IF (opnd) CLOSE( UNIT = iunwfcwann, STATUS = 'KEEP' ) ENDIF ! RETURN ! END SUBROUTINE close_phq PHonon/PH/phq_readin.f900000644000700200004540000005265412053145632014234 0ustar marsamoscm! ! Copyright (C) 2001-2011 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !---------------------------------------------------------------------------- SUBROUTINE phq_readin() !---------------------------------------------------------------------------- ! ! This routine reads the control variables for the program phononq. ! from standard input (unit 5). ! A second routine readfile reads the variables saved on a file ! by the self-consistent program. ! ! USE kinds, ONLY : DP USE parameters, ONLY : nsx USE ions_base, ONLY : nat, ntyp => nsp USE io_global, ONLY : ionode_id USE mp, ONLY : mp_bcast USE ions_base, ONLY : amass, atm USE input_parameters, ONLY : max_seconds, nk1, nk2, nk3, k1, k2, k3 USE start_k, ONLY : reset_grid USE klist, ONLY : xk, nks, nkstot, lgauss, two_fermi_energies, lgauss USE ktetra, ONLY : ltetra USE control_flags, ONLY : gamma_only, tqr, restart, lkpoint_dir USE uspp, ONLY : okvan USE fixed_occ, ONLY : tfixed_occ USE lsda_mod, ONLY : lsda, nspin USE spin_orb, ONLY : domag USE cellmd, ONLY : lmovecell USE run_info, ONLY : title USE control_ph, ONLY : maxter, alpha_mix, lgamma, lgamma_gamma, epsil, & zue, zeu, xmldyn, newgrid, & trans, reduce_io, tr2_ph, niter_ph, & nmix_ph, ldisp, recover, lrpa, lnoloc, start_irr, & last_irr, start_q, last_q, current_iq, tmp_dir_ph, & ext_recover, ext_restart, u_from_file, ldiag, & search_sym, lqdir, electron_phonon USE save_ph, ONLY : tmp_dir_save USE gamma_gamma, ONLY : asr USE qpoint, ONLY : nksq, xq USE partial, ONLY : atomo, nat_todo, nat_todo_input USE output, ONLY : fildyn, fildvscf, fildrho USE disp, ONLY : nq1, nq2, nq3 USE io_files, ONLY : tmp_dir, prefix USE noncollin_module, ONLY : i_cons, noncolin USE ldaU, ONLY : lda_plus_u USE control_flags, ONLY : iverbosity, modenum, twfcollect USE io_global, ONLY : ionode, stdout USE mp_global, ONLY : nproc_pool, nproc_pool_file, & nimage, my_image_id, & nproc_image_file, nproc_image, npool, & get_ntask_groups, ntask_groups_file, & nproc_bgrp_file USE paw_variables, ONLY : okpaw USE ramanm, ONLY : eth_rps, eth_ns, lraman, elop, dek USE freq_ph, ONLY : fpol, fiu, nfs, nfsmax USE ph_restart, ONLY : ph_readfile USE xml_io_base, ONLY : create_directory USE el_phon, ONLY : elph,elph_mat,elph_simple,elph_nbnd_min, elph_nbnd_max, & el_ph_sigma, el_ph_nsigma, el_ph_ngauss,auxdvscf USE dfile_star, ONLY : drho_star, dvscf_star ! IMPLICIT NONE ! CHARACTER(LEN=256), EXTERNAL :: trimcheck ! INTEGER :: ios, ipol, iter, na, it, ierr ! integer variable for I/O control ! counter on polarizations ! counter on iterations ! counter on atoms ! counter on types REAL(DP) :: amass_input(nsx) ! save masses read from input here CHARACTER (LEN=256) :: outdir ! CHARACTER(LEN=80) :: card CHARACTER(LEN=1), EXTERNAL :: capital CHARACTER(LEN=6) :: int_to_char INTEGER :: i LOGICAL :: nogg INTEGER, EXTERNAL :: atomic_number REAL(DP), EXTERNAL :: atom_weight LOGICAL, EXTERNAL :: imatches LOGICAL, EXTERNAL :: has_xml ! NAMELIST / INPUTPH / tr2_ph, amass, alpha_mix, niter_ph, nmix_ph, & nat_todo, iverbosity, outdir, epsil, & trans, zue, zeu, max_seconds, reduce_io, & modenum, prefix, fildyn, fildvscf, fildrho, & ldisp, nq1, nq2, nq3, & eth_rps, eth_ns, lraman, elop, dek, recover, & fpol, asr, lrpa, lnoloc, start_irr, last_irr, & start_q, last_q, nogg, ldiag, search_sym, lqdir, & nk1, nk2, nk3, k1, k2, k3, & drho_star, dvscf_star, & elph_nbnd_min, elph_nbnd_max, el_ph_ngauss,el_ph_nsigma, el_ph_sigma, & electron_phonon ! tr2_ph : convergence threshold ! amass : atomic masses ! alpha_mix : the mixing parameter ! niter_ph : maximum number of iterations ! nmix_ph : number of previous iterations used in mixing ! nat_todo : number of atom to be displaced ! iverbosity : verbosity control ! outdir : directory where input, output, temporary files reside ! epsil : if true calculate dielectric constant ! trans : if true calculate phonon ! electron-phonon : select the kind of electron-phonon calculation ! elph : if true calculate electron-phonon coefficients ! elph_mat : if true eph coefficients for wannier ! zue : if .true. calculate effective charges ( d force / dE ) ! zeu : if .true. calculate effective charges ( d P / du ) ! lraman : if true calculate raman tensor ! elop : if true calculate electro-optic tensor ! max_seconds : maximum cputime for this run ! reduce_io : reduce I/O to the strict minimum ! modenum : single mode calculation ! prefix : the prefix of files produced by pwscf ! fildyn : output file for the dynamical matrix ! fildvscf : output file containing deltavsc ! fildrho : output file containing deltarho ! fildrho_dir : directory where fildrho files will be stored (default: outdir or ESPRESSO_FILDRHO_DIR variable) ! eth_rps : threshold for calculation of Pc R |psi> (Raman) ! eth_ns : threshold for non-scf wavefunction calculation (Raman) ! dek : delta_xk used for wavefunctions derivation (Raman) ! recover : recover=.true. to restart from an interrupted run ! asr : in the gamma_gamma case apply acoustic sum rule ! start_q : in q list does the q points from start_q to last_q ! last_q : ! start_irr : does the irred. representation from start_irr to last_irr ! last_irr : ! nogg : if .true. lgamma_gamma tricks are not used ! ldiag : if .true. force diagonalization of the dyn mat ! lqdir : if .true. each q writes in its own directory ! search_sym : if .true. analyze symmetry if possible ! nk1,nk2,nk3, ! ik1, ik2, ik3: when specified in input it uses for the phonon run ! a different mesh than that used for the charge density. ! ! dvscf_star%open : if .true. write in dvscf_star%dir the dvscf_q' for all q' in the ! star of q with suffix dvscf_star%ext. The dvscf_q' is written in the basis dvscf_star%basis; ! if dvscf_star%pat is .true. also save a pattern file. ! dvscf_star%dir, dvscf_star%ext, dvscf_star%basis : see dvscf_star%open ! drho_star%open : like dvscf_star%open but for drho_q ! drho_star%dir, drho_star%ext, drho_star%basis : see drho_star%open ! ! elph_nbnd_min, ! elph_nbnd_max: if (elph_mat=.true.) it dumps the eph matrix element from elph_nbnd_min ! to elph_nbnd_max ! el_ph_ngauss, ! el_ph_nsigma, ! el_ph_sigma : if (elph_mat=.true.) it defines the kind and the val-ue of the ! smearing to be used in the eph coupling calculation. ! IF (ionode) THEN ! ! ... Input from file ? ! CALL input_from_file ( ) ! ! ... Read the first line of the input file ! READ( 5, '(A)', IOSTAT = ios ) title ! ENDIF ! CALL mp_bcast(ios, ionode_id ) CALL errore( 'phq_readin', 'reading title ', ABS( ios ) ) CALL mp_bcast(title, ionode_id ) ! ! Rewind the input if the title is actually the beginning of inputph namelist ! IF( imatches("&inputph", title) ) THEN WRITE(*, '(6x,a)') "Title line not specified: using 'default'." title='default' IF (ionode) REWIND(5, iostat=ios) CALL mp_bcast(ios, ionode_id ) CALL errore('phq_readin', 'Title line missing from input.', abs(ios)) ENDIF ! ! ... set default values for variables in namelist ! tr2_ph = 1.D-12 eth_rps = 1.D-9 eth_ns = 1.D-12 amass(:) = 0.D0 alpha_mix(:) = 0.D0 alpha_mix(1) = 0.7D0 niter_ph = maxter nmix_ph = 4 nat_todo = 0 modenum = 0 iverbosity = 0 trans = .TRUE. lrpa = .FALSE. lnoloc = .FALSE. epsil = .FALSE. zeu = .TRUE. zue = .FALSE. fpol = .FALSE. electron_phonon=' ' elph_nbnd_min = 1 elph_nbnd_max = 0 el_ph_sigma = 0.02 el_ph_nsigma = 30 el_ph_ngauss = 1 lraman = .FALSE. elop = .FALSE. max_seconds = 1.E+7_DP reduce_io = .FALSE. CALL get_env( 'ESPRESSO_TMPDIR', outdir ) IF ( TRIM( outdir ) == ' ' ) outdir = './' prefix = 'pwscf' fildyn = 'matdyn' fildrho = ' ' fildvscf = ' ' ldisp = .FALSE. nq1 = 0 nq2 = 0 nq3 = 0 dek = 1.0d-3 nogg = .FALSE. recover = .FALSE. asr = .FALSE. start_irr = 0 last_irr = -1000 start_q = 1 last_q =-1000 ldiag =.FALSE. lqdir =.FALSE. search_sym =.TRUE. nk1 = 0 nk2 = 0 nk3 = 0 k1 = 0 k2 = 0 k3 = 0 ! drho_star%open = .FALSE. drho_star%basis = 'modes' drho_star%pat = .TRUE. drho_star%ext = 'drho' CALL get_env( 'ESPRESSO_FILDRHO_DIR', drho_star%dir) IF ( TRIM( drho_star%dir ) == ' ' ) & drho_star%dir = TRIM(outdir)//"/Rotated_DRHO/" ! dvscf_star%open = .FALSE. dvscf_star%basis = 'modes' dvscf_star%pat = .FALSE. dvscf_star%ext = 'dvscf' CALL get_env( 'ESPRESSO_FILDVSCF_DIR', dvscf_star%dir) IF ( TRIM( dvscf_star%dir ) == ' ' ) & dvscf_star%dir = TRIM(outdir)//"/Rotated_DVSCF/" ! ! ... reading the namelist inputph ! IF (ionode) READ( 5, INPUTPH, IOSTAT = ios ) ! CALL mp_bcast(ios, ionode_id) CALL errore( 'phq_readin', 'reading inputph namelist', ABS( ios ) ) ! IF (ionode) tmp_dir = trimcheck (outdir) drho_star%dir=trimcheck(drho_star%dir) dvscf_star%dir=trimcheck(dvscf_star%dir) ! filename for the star must always be automatically generated: IF(drho_star%ext(1:5)/='auto:') drho_star%ext = 'auto:'//drho_star%ext IF(dvscf_star%ext(1:5)/='auto:') dvscf_star%ext = 'auto:'//dvscf_star%ext CALL bcast_ph_input ( ) CALL mp_bcast(nogg, ionode_id ) ! ! ... Check all namelist variables ! IF (tr2_ph <= 0.D0) CALL errore (' phq_readin', ' Wrong tr2_ph ', 1) IF (eth_rps<= 0.D0) CALL errore ( 'phq_readin', ' Wrong eth_rps', 1) IF (eth_ns <= 0.D0) CALL errore ( 'phq_readin', ' Wrong eth_ns ', 1) DO iter = 1, maxter IF (alpha_mix (iter) .LT.0.D0.OR.alpha_mix (iter) .GT.1.D0) CALL & errore ('phq_readin', ' Wrong alpha_mix ', iter) ENDDO IF (niter_ph.LT.1.OR.niter_ph.GT.maxter) CALL errore ('phq_readin', & ' Wrong niter_ph ', 1) IF (nmix_ph.LT.1.OR.nmix_ph.GT.5) CALL errore ('phq_readin', ' Wrong & &nmix_ph ', 1) IF (iverbosity.NE.0.AND.iverbosity.NE.1) CALL errore ('phq_readin', & &' Wrong iverbosity ', 1) IF (fildyn.EQ.' ') CALL errore ('phq_readin', ' Wrong fildyn ', 1) IF (max_seconds.LT.0.1D0) CALL errore ('phq_readin', ' Wrong max_seconds', 1) IF (modenum < 0) CALL errore ('phq_readin', ' Wrong modenum ', 1) IF (dek <= 0.d0) CALL errore ( 'phq_readin', ' Wrong dek ', 1) ! SELECT CASE( trim( electron_phonon ) ) CASE( 'simple' ) elph=.true. elph_mat=.false. elph_simple=.true. CASE( 'Wannier' ) elph=.true. elph_mat=.true. elph_simple=.false. auxdvscf=trim(fildvscf) CASE( 'interpolated' ) elph=.true. elph_mat=.false. elph_simple=.false. CASE DEFAULT elph=.false. elph_mat=.false. elph_simple=.false. END SELECT epsil = epsil .OR. lraman .OR. elop IF (modenum /= 0) search_sym=.FALSE. if(elph_simple.or.elph_mat) then trans=.false. else trans = trans .OR. ldisp endif ! ! Set default value for fildrho and fildvscf if they are required IF ( (lraman.OR.elop.OR.drho_star%open) .AND. fildrho == ' ') fildrho = 'drho' IF ( (elph_mat.OR.dvscf_star%open) .AND. fildvscf == ' ') fildvscf = 'dvscf' ! ! We can calculate dielectric, raman or elop tensors and no Born effective ! charges dF/dE, but we cannot calculate Born effective charges dF/dE ! without epsil. ! IF (zeu) zeu = epsil ! ! reads the q point (just if ldisp = .false.) ! IF (ionode) THEN IF (.NOT. ldisp) & READ (5, *, iostat = ios) (xq (ipol), ipol = 1, 3) END IF CALL mp_bcast(ios, ionode_id) CALL errore ('phq_readin', 'reading xq', ABS (ios) ) CALL mp_bcast(xq, ionode_id ) IF (.NOT.ldisp) THEN lgamma = xq (1) .EQ.0.D0.AND.xq (2) .EQ.0.D0.AND.xq (3) .EQ.0.D0 IF ( (epsil.OR.zue) .AND..NOT.lgamma) CALL errore ('phq_readin', & 'gamma is needed for elec.field', 1) ENDIF IF (zue.AND..NOT.trans) CALL errore ('phq_readin', 'trans must be & &.t. for Zue calc.', 1) IF (trans.AND.(lrpa.OR.lnoloc)) CALL errore('phq_readin', & 'only dielectric constant with lrpa or lnoloc',1) IF (lrpa.or.lnoloc) THEN zeu=.FALSE. lraman=.FALSE. elop = .FALSE. ENDIF ! ! reads the frequencies ( just if fpol = .true. ) ! IF ( fpol ) THEN IF ( .NOT. epsil) CALL errore ('phq_readin', & 'fpol=.TRUE. needs epsil=.TRUE.', 1 ) nfs=0 IF (ionode) THEN READ (5, *, iostat = ios) card IF ( TRIM(card)=='FREQUENCIES'.OR. & TRIM(card)=='frequencies'.OR. & TRIM(card)=='Frequencies') THEN READ (5, *, iostat = ios) nfs ENDIF ENDIF CALL mp_bcast(ios, ionode_id ) CALL errore ('phq_readin', 'reading number of FREQUENCIES', ABS(ios) ) CALL mp_bcast(nfs, ionode_id ) if (nfs > nfsmax) call errore('phq_readin','Too many frequencies',1) if (nfs < 1) call errore('phq_readin','Too few frequencies',1) IF (ionode) THEN IF ( TRIM(card) == 'FREQUENCIES' .OR. & TRIM(card) == 'frequencies' .OR. & TRIM(card) == 'Frequencies' ) THEN DO i = 1, nfs READ (5, *, iostat = ios) fiu(i) END DO END IF END IF CALL mp_bcast(ios, ionode_id) CALL errore ('phq_readin', 'reading FREQUENCIES card', ABS(ios) ) CALL mp_bcast(fiu, ionode_id ) ELSE nfs=0 fiu=0.0_DP END IF ! ! ! Here we finished the reading of the input file. ! Now allocate space for pwscf variables, read and check them. ! ! amass will also be read from file: ! save its content in auxiliary variables ! amass_input(:)= amass(:) ! tmp_dir_save=tmp_dir tmp_dir_ph= TRIM (tmp_dir) // '_ph' // TRIM(int_to_char(my_image_id)) //'/' CALL create_directory(tmp_dir_ph) ext_restart=.FALSE. ext_recover=.FALSE. IF (recover) THEN CALL ph_readfile('init',ierr) IF (ierr /= 0 ) THEN recover=.FALSE. goto 1001 ENDIF tmp_dir=tmp_dir_ph CALL check_restart_recover(ext_recover, ext_restart) tmp_dir=tmp_dir_save IF (ldisp) lgamma = (current_iq==1) ! ! If there is a restart or a recover file ph.x has saved its own data-file ! and we read the initial information from that file ! IF ((ext_recover.OR.ext_restart).AND..NOT.lgamma) & tmp_dir=tmp_dir_ph u_from_file=.true. ENDIF 1001 CONTINUE CALL read_file ( ) ! ! init_start_grid returns .true. if a new k-point grid is set from values ! read from input (this happens if nk1*nk2*nk3, else it returns .false., ! leaves the current values, as read in read_file, unchanged) ! newgrid = reset_grid (nk1, nk2, nk3, k1, k2, k3) ! tmp_dir=tmp_dir_save ! IF (modenum > 3*nat) CALL errore ('phq_readin', ' Wrong modenum ', 2) IF (gamma_only) CALL errore('phq_readin',& 'cannot start from pw.x data file using Gamma-point tricks',1) IF (lda_plus_u) CALL errore('phq_readin',& 'The phonon code with LDA+U is not yet available',1) IF (okpaw.and.(lraman.or.elop)) CALL errore('phq_readin',& 'The phonon code with paw and raman or elop is not yet available',1) IF (okpaw.and.noncolin.and.domag) CALL errore('phq_readin',& 'The phonon code with paw and domag is not available yet',1) IF (okvan.and.(lraman.or.elop)) CALL errore('phq_readin',& 'The phonon code with US-PP and raman or elop not yet available',1) IF (noncolin.and.(lraman.or.elop)) CALL errore('phq_readin', & 'lraman, elop, and noncolin not programed',1) IF (lmovecell) CALL errore('phq_readin', & 'The phonon code is not working after vc-relax',1) IF (nproc_image /= nproc_image_file .and. .not. twfcollect) & CALL errore('phq_readin',& 'pw.x run with a different number of processors. Use wf_collect=.true.',1) IF (nproc_pool /= nproc_pool_file .and. .not. twfcollect) & CALL errore('phq_readin',& 'pw.x run with a different number of pools. Use wf_collect=.true.',1) IF (get_ntask_groups() > 1) & CALL errore('phq_readin','task_groups not available in phonon',1) IF (nproc_bgrp_file /= nproc_pool_file) & CALL errore('phq_readin','band parallelization not available in phonon',1) IF (elph.and.nimage>1) CALL errore('phq_readin',& 'el-ph with image parallelization is not yet available',1) if(elph_mat.and.fildvscf.eq.' ') call errore('phq_readin',& 'el-ph with wannier requires fildvscf',1) IF(elph_mat.and.npool.ne.1) call errore('phq_readin',& 'el-ph with wannier : pools not implemented',1) IF (elph.OR.fildvscf /= ' ') lqdir=.TRUE. IF(dvscf_star%open.and.nimage>1) CALL errore('phq_readin',& 'dvscf_star with image parallelization is not yet available',1) IF(drho_star%open.and.nimage>1) CALL errore('phq_readin',& 'drho_star with image parallelization is not yet available',1) IF (.NOT.ldisp) lqdir=.FALSE. IF (i_cons /= 0) & CALL errore('phq_readin',& 'The phonon code with constrained magnetization is not yet available',1) IF (two_fermi_energies .AND. (ltetra .OR. lgauss)) & CALL errore('phq_readin',& 'The phonon code with two fermi energies is not available for metals',1) IF (tqr) CALL errore('phq_readin',& 'The phonon code with Q in real space not available',1) IF (start_irr < 0 ) CALL errore('phq_readin', 'wrong start_irr',1) ! IF (start_q <= 0 ) CALL errore('phq_readin', 'wrong start_q',1) ! ! the dynamical matrix is written in xml format if fildyn ends in ! .xml or in the noncollinear case. ! xmldyn=has_xml(fildyn) IF (noncolin) xmldyn=.TRUE. ! ! If a band structure calculation needs to be done do not open a file ! for k point ! lkpoint_dir=.FALSE. restart = recover ! ! set masses to values read from input, if available; ! leave values read from file otherwise ! DO it = 1, ntyp IF (amass_input(it) < 0.0_DP) amass_input(it)= & atom_weight(atomic_number(TRIM(atm(it)))) IF (amass_input(it) > 0.D0) amass(it) = amass_input(it) IF (amass(it) <= 0.D0) CALL errore ('phq_readin', 'Wrong masses', it) ENDDO lgamma_gamma=.FALSE. IF (.NOT.ldisp) THEN IF (nkstot==1.OR.(nkstot==2.AND.nspin==2)) THEN lgamma_gamma=(lgamma.AND.(ABS(xk(1,1))<1.D-12) & .AND.(ABS(xk(2,1))<1.D-12) & .AND.(ABS(xk(3,1))<1.D-12) ) ENDIF IF (nogg) lgamma_gamma=.FALSE. IF ((nat_todo /= 0) .and. lgamma_gamma) CALL errore( & 'phq_readin', 'gamma_gamma tricks with nat_todo & & not available. Use nogg=.true.', 1) ! IF (lgamma) THEN nksq = nks ELSE nksq = nks / 2 ENDIF ENDIF IF (lgamma_gamma.AND.ldiag) CALL errore('phq_readin','incompatible flags',1) ! IF (tfixed_occ) & CALL errore('phq_readin','phonon with arbitrary occupations not tested',1) ! IF (elph.AND..NOT.lgauss) CALL errore ('phq_readin', 'Electron-& &phonon only for metals', 1) ! IF (elph.AND.fildvscf.EQ.' ') CALL errore ('phq_readin', 'El-ph needs & ! &a DeltaVscf file', 1) ! There might be other variables in the input file which describe ! partial computation of the dynamical matrix. Read them here ! CALL allocate_part ( nat ) ! IF ( nat_todo < 0 .OR. nat_todo > nat ) & CALL errore ('phq_readin', 'nat_todo is wrong', 1) IF (nat_todo.NE.0) THEN IF (ionode) & READ (5, *, iostat = ios) (atomo (na), na = 1, & nat_todo) CALL mp_bcast(ios, ionode_id ) CALL errore ('phq_readin', 'reading atoms', ABS (ios) ) CALL mp_bcast(atomo, ionode_id ) ENDIF nat_todo_input=nat_todo IF (epsil.AND.lgauss) & CALL errore ('phq_readin', 'no elec. field with metals', 1) IF (modenum > 0) THEN IF ( ldisp ) & CALL errore('phq_readin','Dispersion calculation and & & single mode calculation not possibile !',1) nat_todo = 0 ENDIF IF (modenum > 0 .OR. lraman ) lgamma_gamma=.FALSE. IF (.NOT.lgamma_gamma) asr=.FALSE. ! IF (ldisp .AND. (nq1 .LE. 0 .OR. nq2 .LE. 0 .OR. nq3 .LE. 0)) & CALL errore('phq_readin','nq1, nq2, and nq3 must be greater than 0',1) ! RETURN ! END SUBROUTINE phq_readin PHonon/PH/elphon.f900000644000700200004540000010650112053145632013376 0ustar marsamoscm! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- SUBROUTINE elphon() !----------------------------------------------------------------------- ! ! Electron-phonon calculation from data saved in fildvscf ! USE kinds, ONLY : DP USE cell_base, ONLY : celldm, omega, ibrav USE ions_base, ONLY : nat, ntyp => nsp, ityp, tau, amass USE gvecs, ONLY: doublegrid USE fft_base, ONLY : dfftp, dffts USE noncollin_module, ONLY : nspin_mag, noncolin USE lsda_mod, ONLY : nspin USE phus, ONLY : int3, int3_nc, int3_paw USE uspp, ONLY: okvan USE paw_variables, ONLY : okpaw USE dynmat, ONLY : dyn, w2 USE qpoint, ONLY : xq USE modes, ONLY : npert, nirr, u USE uspp_param, ONLY : nhm USE control_ph, ONLY : trans USE units_ph, ONLY : iudyn, lrdrho, iudvscf USE dfile_star, ONLY : dvscf_star USE io_global, ONLY: stdout ! IMPLICIT NONE ! INTEGER :: irr, imode0, ipert, is, npe ! counter on the representations ! counter on the modes ! the change of Vscf due to perturbations COMPLEX(DP), POINTER :: dvscfin(:,:,:), dvscfins (:,:,:) CALL start_clock ('elphon') if(dvscf_star%basis.eq.'cartesian') then write(stdout,*) 'Setting patterns to identity' u=CMPLX(0.d0,0.d0) do irr=1,3*nat u(irr,irr)=CMPLX(1.d0,0.d0) enddo endif ! ! read Delta Vscf and calculate electron-phonon coefficients ! imode0 = 0 DO irr = 1, nirr npe=npert(irr) ALLOCATE (dvscfin (dfftp%nnr, nspin_mag , npe) ) IF (okvan) THEN ALLOCATE (int3 ( nhm, nhm, npe, nat, nspin_mag)) IF (okpaw) ALLOCATE (int3_paw (nhm, nhm, npe, nat, nspin_mag)) IF (noncolin) ALLOCATE(int3_nc( nhm, nhm, npe, nat, nspin)) ENDIF DO ipert = 1, npe CALL davcio_drho ( dvscfin(1,1,ipert), lrdrho, iudvscf, & imode0 + ipert, -1 ) END DO IF (doublegrid) THEN ALLOCATE (dvscfins (dffts%nnr, nspin_mag , npert(irr)) ) DO is = 1, nspin_mag DO ipert = 1, npe CALL cinterpolate (dvscfin(1,is,ipert),dvscfins(1,is,ipert),-1) ENDDO ENDDO ELSE dvscfins => dvscfin ENDIF CALL newdq (dvscfin, npert(irr)) CALL elphel (npert (irr), imode0, dvscfins) ! imode0 = imode0 + npe IF (doublegrid) DEALLOCATE (dvscfins) DEALLOCATE (dvscfin) IF (okvan) THEN DEALLOCATE (int3) IF (okpaw) DEALLOCATE (int3_paw) IF (noncolin) DEALLOCATE(int3_nc) ENDIF ENDDO ! ! now read the eigenvalues and eigenvectors of the dynamical matrix ! calculated in a previous run ! IF (.NOT.trans) CALL readmat (iudyn, ibrav, celldm, nat, ntyp, & ityp, omega, amass, tau, xq, w2, dyn) ! CALL stop_clock ('elphon') RETURN END SUBROUTINE elphon ! !----------------------------------------------------------------------- SUBROUTINE readmat (iudyn, ibrav, celldm, nat, ntyp, ityp, omega, & amass, tau, q, w2, dyn) !----------------------------------------------------------------------- ! USE kinds, ONLY : DP USE constants, ONLY : amu_ry IMPLICIT NONE ! Input INTEGER :: iudyn, ibrav, nat, ntyp, ityp (nat) REAL(DP) :: celldm (6), amass (ntyp), tau (3, nat), q (3), & omega ! output REAL(DP) :: w2 (3 * nat) COMPLEX(DP) :: dyn (3 * nat, 3 * nat) ! local (control variables) INTEGER :: ntyp_, nat_, ibrav_, ityp_ REAL(DP) :: celldm_ (6), amass_, tau_ (3), q_ (3) ! local REAL(DP) :: dynr (2, 3, nat, 3, nat) CHARACTER(len=80) :: line CHARACTER(len=3) :: atm INTEGER :: nt, na, nb, naa, nbb, nu, mu, i, j ! ! REWIND (iudyn) READ (iudyn, '(a)') line READ (iudyn, '(a)') line READ (iudyn, * ) ntyp_, nat_, ibrav_, celldm_ IF ( ntyp.NE.ntyp_ .OR. nat.NE.nat_ .OR.ibrav_.NE.ibrav .OR. & ABS ( celldm_ (1) - celldm (1) ) > 1.0d-5) & CALL errore ('readmat', 'inconsistent data', 1) DO nt = 1, ntyp READ (iudyn, * ) i, atm, amass_ IF ( nt.NE.i .OR. ABS (amass_ - amu_ry*amass (nt) ) > 1.0d-5) & CALL errore ( 'readmat', 'inconsistent data', 1 + nt) ENDDO DO na = 1, nat READ (iudyn, * ) i, ityp_, tau_ IF (na.NE.i.OR.ityp_.NE.ityp (na) ) CALL errore ('readmat', & 'inconsistent data', 10 + na) ENDDO READ (iudyn, '(a)') line READ (iudyn, '(a)') line READ (iudyn, '(a)') line READ (iudyn, '(a)') line READ (line (11:80), * ) (q_ (i), i = 1, 3) READ (iudyn, '(a)') line DO na = 1, nat DO nb = 1, nat READ (iudyn, * ) naa, nbb IF (na.NE.naa.OR.nb.NE.nbb) CALL errore ('readmat', 'error reading & &file', nb) READ (iudyn, * ) ( (dynr (1, i, na, j, nb), dynr (2, i, na, j, nb) & , j = 1, 3), i = 1, 3) ENDDO ENDDO ! ! divide the dynamical matrix by the (input) masses (in amu) ! DO nb = 1, nat DO j = 1, 3 DO na = 1, nat DO i = 1, 3 dynr (1, i, na, j, nb) = dynr (1, i, na, j, nb) / SQRT (amass ( & ityp (na) ) * amass (ityp (nb) ) ) / amu_ry dynr (2, i, na, j, nb) = dynr (2, i, na, j, nb) / SQRT (amass ( & ityp (na) ) * amass (ityp (nb) ) ) / amu_ry ENDDO ENDDO ENDDO ENDDO ! ! solve the eigenvalue problem. ! NOTA BENE: eigenvectors are overwritten on dyn ! CALL cdiagh (3 * nat, dynr, 3 * nat, w2, dyn) ! ! divide by sqrt(mass) to get displacements ! DO nu = 1, 3 * nat DO mu = 1, 3 * nat na = (mu - 1) / 3 + 1 dyn (mu, nu) = dyn (mu, nu) / SQRT ( amu_ry * amass (ityp (na) ) ) ENDDO ENDDO ! ! RETURN END SUBROUTINE readmat ! !----------------------------------------------------------------------- SUBROUTINE elphel (npe, imode0, dvscfins) !----------------------------------------------------------------------- ! ! Calculation of the electron-phonon matrix elements el_ph_mat ! <\psi(k+q)|dV_{SCF}/du^q_{i a}|\psi(k)> ! Original routine written by Francesco Mauri ! USE kinds, ONLY : DP USE fft_base, ONLY : dffts USE wavefunctions_module, ONLY: evc USE io_files, ONLY: iunigk USE klist, ONLY: xk USE lsda_mod, ONLY: lsda, current_spin, isk USE noncollin_module, ONLY : noncolin, npol, nspin_mag USE wvfct, ONLY: nbnd, npw, npwx, igk USE uspp, ONLY : vkb USE el_phon, ONLY : el_ph_mat USE modes, ONLY : u USE units_ph, ONLY : iubar, lrbar, lrwfc, iuwfc USE eqv, ONLY : dvpsi, evq USE qpoint, ONLY : igkq, npwq, nksq, ikks, ikqs USE control_ph, ONLY : trans, lgamma USE mp_global, ONLY: intra_pool_comm USE mp, ONLY: mp_sum IMPLICIT NONE ! INTEGER :: npe, imode0 COMPLEX(DP) :: dvscfins (dffts%nnr, nspin_mag, npe) ! LOCAL variables INTEGER :: nrec, ik, ikk, ikq, ipert, mode, ibnd, jbnd, ir, ig, & ios COMPLEX(DP) , ALLOCATABLE :: aux1 (:,:), elphmat (:,:,:) COMPLEX(DP), EXTERNAL :: zdotc ! ALLOCATE (aux1 (dffts%nnr, npol)) ALLOCATE (elphmat ( nbnd , nbnd , npe)) ! ! Start the loops over the k-points ! IF (nksq.GT.1) REWIND (unit = iunigk) DO ik = 1, nksq IF (nksq.GT.1) THEN READ (iunigk, err = 100, iostat = ios) npw, igk 100 CALL errore ('elphel', 'reading igk', ABS (ios) ) ENDIF ! ! ik = counter of k-points with vector k ! ikk= index of k-point with vector k ! ikq= index of k-point with vector k+q ! k and k+q are alternated if q!=0, are the same if q=0 ! IF (lgamma) npwq = npw ikk = ikks(ik) ikq = ikqs(ik) IF (lsda) current_spin = isk (ikk) IF (.NOT.lgamma.AND.nksq.GT.1) THEN READ (iunigk, err = 200, iostat = ios) npwq, igkq 200 CALL errore ('elphel', 'reading igkq', ABS (ios) ) ENDIF ! CALL init_us_2 (npwq, igkq, xk (1, ikq), vkb) ! ! read unperturbed wavefuctions psi(k) and psi(k+q) ! IF (nksq.GT.1) THEN IF (lgamma) THEN CALL davcio (evc, lrwfc, iuwfc, ikk, - 1) ELSE CALL davcio (evc, lrwfc, iuwfc, ikk, - 1) CALL davcio (evq, lrwfc, iuwfc, ikq, - 1) ENDIF ENDIF ! DO ipert = 1, npe nrec = (ipert - 1) * nksq + ik ! ! dvbare_q*psi_kpoint is read from file (if available) or recalculated ! IF (trans) THEN CALL davcio (dvpsi, lrbar, iubar, nrec, - 1) ELSE mode = imode0 + ipert ! TODO : .false. or .true. ??? CALL dvqpsi_us (ik, u (1, mode), .FALSE. ) ENDIF ! ! calculate dvscf_q*psi_k ! DO ibnd = 1, nbnd CALL cft_wave (evc(1, ibnd), aux1, +1) CALL apply_dpot(dffts%nnr, aux1, dvscfins(1,1,ipert), current_spin) CALL cft_wave (dvpsi(1, ibnd), aux1, -1) END DO CALL adddvscf (ipert, ik) ! ! calculate elphmat(j,i)= for this pertur ! DO ibnd =1, nbnd DO jbnd = 1, nbnd elphmat (jbnd, ibnd, ipert) = zdotc (npwq, evq (1, jbnd), 1, & dvpsi (1, ibnd), 1) IF (noncolin) & elphmat (jbnd, ibnd, ipert) = elphmat (jbnd, ibnd, ipert)+ & zdotc (npwq, evq(npwx+1,jbnd),1,dvpsi(npwx+1,ibnd), 1) ENDDO ENDDO ENDDO ! CALL mp_sum (elphmat, intra_pool_comm) ! ! save all e-ph matrix elements into el_ph_mat ! DO ipert = 1, npe DO jbnd = 1, nbnd DO ibnd = 1, nbnd el_ph_mat (ibnd, jbnd, ik, ipert + imode0) = elphmat (ibnd, jbnd, ipert) ENDDO ENDDO ENDDO ENDDO ! DEALLOCATE (elphmat) DEALLOCATE (aux1) ! RETURN END SUBROUTINE elphel ! !----------------------------------------------------------------------- SUBROUTINE elphsum ( ) !----------------------------------------------------------------------- ! ! Sum over BZ of the electron-phonon matrix elements el_ph_mat ! Original routine written by Francesco Mauri, modified by PG ! New version by Malgorzata Wierzbowska ! USE kinds, ONLY : DP USE constants, ONLY : pi, rytoev, degspin USE ions_base, ONLY : nat, ityp, tau USE cell_base, ONLY : at, bg USE lsda_mod, ONLY: isk, nspin USE klist, ONLY: nks, nkstot, xk, wk, nelec USE start_k, ONLY: nk1, nk2, nk3 USE symm_base, ONLY: s, irt, nsym, invs USE noncollin_module, ONLY: nspin_lsda, nspin_mag USE wvfct, ONLY: nbnd, et USE parameters, ONLY : npk USE el_phon, ONLY : el_ph_mat USE qpoint, ONLY : xq, nksq USE modes, ONLY : u, minus_q, nsymq, rtau USE dynmat, ONLY : dyn, w2 USE io_global, ONLY : stdout, ionode, ionode_id USE mp_global, ONLY : my_pool_id, npool, kunit, intra_image_comm USE mp, ONLY : mp_bcast USE control_ph, ONLY : lgamma, tmp_dir_phq, xmldyn USE save_ph, ONLY : tmp_dir_save USE io_files, ONLY : prefix, tmp_dir, seqopn ! IMPLICIT NONE ! epsw = 20 cm^-1, in Ry REAL(DP), PARAMETER :: Rytocm1 = 109737.57990d0, RytoGHz = 3.289828D6, & RytoTHz = RytoGHz/1000.d0, epsw = 20.d0 / Rytocm1, eps = 1.0d-6 ! INTEGER :: iuna2Fsave = 40 ! REAL(DP), allocatable :: gam(:,:), lamb(:,:) ! ! Quantities ending with "fit" are relative to the "dense" grid ! REAL(DP), allocatable :: xkfit(:,:) REAL(DP), allocatable, target :: etfit(:,:), wkfit(:) INTEGER :: nksfit, nk1fit, nk2fit, nk3fit, nkfit, nksfit_real INTEGER, allocatable :: eqkfit(:), eqqfit(:), sfit(:) ! integer :: nq, isq (48), imq ! nq : degeneracy of the star of q ! isq: index of q in the star of a given sym.op. ! imq: index of -q in the star of q (0 if not present) real(DP) :: sxq (3, 48) ! list of vectors in the star of q ! ! workspace used for symmetrisation ! COMPLEX(DP), allocatable :: g1(:,:,:), g2(:,:,:), g0(:,:), gf(:,:,:) COMPLEX(DP), allocatable :: point(:), noint(:), ctemp(:) COMPLEX(DP) :: dyn22(3*nat,3*nat) ! INTEGER :: ik, ikk, ikq, isig, ibnd, jbnd, ipert, jpert, nu, mu, & vu, ngauss1, nsig, iuelph, ios, i,k,j, ii, jj INTEGER :: nkBZ, nti, ntj, ntk, nkr, itemp1, itemp2, nn, & qx,qy,qz,iq,jq,kq INTEGER, ALLOCATABLE :: eqBZ(:), sBZ(:) REAL(DP) :: weight, wqa, w0g1, w0g2, degauss1, dosef, & ef1, lambda, gamma REAL(DP) :: deg(10), effit(10), dosfit(10), etk, etq REAL(DP), EXTERNAL :: dos_ef, efermig, w0gauss character(len=80) :: name LOGICAL :: exst, xmldyn_save ! COMPLEX(DP) :: el_ph_sum (3*nat,3*nat) COMPLEX(DP), POINTER :: el_ph_mat_collect(:,:,:,:) REAL(DP), ALLOCATABLE :: xk_collect(:,:), wk_collect(:) REAL(DP), POINTER :: wkfit_dist(:), etfit_dist(:,:) INTEGER :: nksfit_dist, rest, kunit_save INTEGER :: nks_real, ispin, nksqtot ! ! WRITE (6, '(5x,"electron-phonon interaction ..."/)') ngauss1 = 0 nsig = 10 ALLOCATE(xk_collect(3,nkstot)) ALLOCATE(wk_collect(nkstot)) IF (npool==1) THEN ! ! no pool, just copy old variable on the new ones ! nksqtot=nksq xk_collect(:,1:nks) = xk(:,1:nks) wk_collect(1:nks) = wk(1:nks) el_ph_mat_collect => el_ph_mat ELSE ! ! pools, allocate new variables and collect the results. All the rest ! remain unchanged. ! IF (lgamma) THEN nksqtot=nkstot ELSE nksqtot=nkstot/2 ENDIF ALLOCATE(el_ph_mat_collect(nbnd,nbnd,nksqtot,3*nat)) CALL xk_wk_collect(xk_collect,wk_collect,xk,wk,nkstot,nks) CALL el_ph_collect(el_ph_mat,el_ph_mat_collect,nksqtot,nksq) ENDIF ! ! read eigenvalues for the dense grid ! FIXME: this might be done from the xml file, not from a specialized file ! parallel case: only first node reads ! IF ( ionode ) THEN tmp_dir=tmp_dir_save CALL seqopn( iuna2Fsave, 'a2Fsave', 'FORMATTED', exst ) tmp_dir=tmp_dir_phq READ(iuna2Fsave,*) ibnd, nksfit END IF ! CALL mp_bcast (ibnd, ionode_id, intra_image_comm) CALL mp_bcast (nksfit, ionode_id, intra_image_comm) if ( ibnd /= nbnd ) call errore('elphsum','wrong file read',iuna2Fsave) allocate (etfit(nbnd,nksfit), xkfit(3,nksfit), wkfit(nksfit)) ! IF ( ionode ) THEN READ(iuna2Fsave,*) etfit READ(iuna2Fsave,*) ((xkfit(i,ik), i=1,3), ik=1,nksfit) READ(iuna2Fsave,*) wkfit READ(iuna2Fsave,*) nk1fit, nk2fit, nk3fit CLOSE( UNIT = iuna2Fsave, STATUS = 'KEEP' ) END IF ! ! broadcast all variables read ! CALL mp_bcast (etfit, ionode_id, intra_image_comm) CALL mp_bcast (xkfit, ionode_id, intra_image_comm) CALL mp_bcast (wkfit, ionode_id, intra_image_comm) CALL mp_bcast (nk1fit, ionode_id, intra_image_comm) CALL mp_bcast (nk2fit, ionode_id, intra_image_comm) CALL mp_bcast (nk3fit, ionode_id, intra_image_comm) ! nkfit=nk1fit*nk2fit*nk3fit ! ! efermig and dos_ef require scattered points and eigenvalues ! isk is neither read nor used. phonon with two Fermi energies is ! not yet implemented. ! nksfit_dist = ( nksfit / npool ) rest = ( nksfit - nksfit_dist * npool ) IF ( ( my_pool_id + 1 ) <= rest ) nksfit_dist = nksfit_dist + 1 kunit_save=kunit kunit=1 #ifdef __MPI ALLOCATE(etfit_dist(nbnd,nksfit_dist)) ALLOCATE(wkfit_dist(nksfit_dist)) CALL poolscatter( 1, nksfit, wkfit, nksfit_dist, wkfit_dist ) CALL poolscatter( nbnd, nksfit, etfit, nksfit_dist, etfit_dist ) #else wkfit_dist => wkfit etfit_dist => etfit #endif ! do isig=1,nsig ! ! recalculate Ef = effit and DOS at Ef N(Ef) = dosfit using dense grid ! for value "deg" of gaussian broadening ! deg(isig) = isig * 0.005d0 ! effit(isig) = efermig & ( etfit_dist, nbnd, nksfit_dist, nelec, wkfit_dist, & deg(isig), ngauss1, 0, isk) dosfit(isig) = dos_ef ( ngauss1, deg(isig), effit(isig), etfit_dist, & wkfit_dist, nksfit_dist, nbnd) / 2.0d0 enddo #ifdef __MPI DEALLOCATE(etfit_dist) DEALLOCATE(wkfit_dist) #endif kunit=kunit_save allocate (eqkfit(nkfit), eqqfit(nkfit), sfit(nkfit)) ! ! map k-points in the IBZ to k-points in the complete uniform grid ! nksfit_real=nksfit/nspin_lsda call lint ( nsym, s, .true., at, bg, npk, 0,0,0, & nk1fit,nk2fit,nk3fit, nksfit_real, xkfit, 1, nkfit, eqkfit, sfit) deallocate (sfit, xkfit, wkfit) ! ! find epsilon(k+q) in the dense grid ! call cryst_to_cart (1, xq, at, -1) qx = nint(nk1fit*xq(1)) if (abs(qx-nk1fit*xq(1)) > eps) & call errore('elphsum','q is not a vector in the dense grid',1) if (qx < 0) qx = qx + nk1fit if (qx > nk1fit) qx = qx - nk1fit qy = nint(nk2fit*xq(2)) if (abs(qy-nk2fit*xq(2)) > eps) & call errore('elphsum','q is not a vector in the dense grid',2) if (qy < 0) qy = qy + nk2fit if (qy > nk2fit) qy = qy - nk2fit qz = nint(nk3fit*xq(3)) if (abs(qz-nk3fit*xq(3)) > eps) & call errore('elphsum','q is not a vector in the dense grid',3) if (qz < 0) qz = qz + nk3fit if (qz > nk3fit) qz = qz - nk3fit call cryst_to_cart (1, xq, bg, 1) ! eqqfit(:) = 0 do i=1,nk1fit do j=1,nk2fit do k=1,nk3fit ik = k-1 + (j-1)*nk3fit + (i-1)*nk2fit*nk3fit + 1 iq = i+qx if (iq > nk1fit) iq = iq - nk1fit jq = j+qy if (jq > nk2fit) jq = jq - nk2fit kq = k+qz if (kq > nk3fit) kq = kq - nk3fit nn = (kq-1)+(jq-1)*nk3fit+(iq-1)*nk2fit*nk3fit + 1 eqqfit(ik) = eqkfit(nn) enddo enddo enddo ! ! calculate the electron-phonon coefficient using the dense grid ! nti = nk1fit/nk1 ntj = nk2fit/nk2 ntk = nk3fit/nk3 nkBZ = nk1*nk2*nk3 allocate (eqBZ(nkBZ), sBZ(nkBZ)) ! nks_real=nkstot/nspin_lsda IF ( lgamma ) THEN call lint ( nsymq, s, minus_q, at, bg, npk, 0,0,0, & nk1,nk2,nk3, nks_real, xk_collect, 1, nkBZ, eqBZ, sBZ) ELSE call lint ( nsymq, s, minus_q, at, bg, npk, 0,0,0, & nk1,nk2,nk3, nks_real, xk_collect, 2, nkBZ, eqBZ, sBZ) END IF ! allocate (gf(3*nat,3*nat,nsig)) gf = (0.0d0,0.0d0) ! wqa = 1.0d0/nkfit IF (nspin==1) wqa=degspin*wqa ! do ibnd = 1, nbnd do jbnd = 1, nbnd allocate (g2(nkBZ*nspin_lsda,3*nat,3*nat)) allocate (g1(nksqtot,3*nat,3*nat)) do ik = 1, nksqtot do ii = 1, 3*nat do jj = 1, 3*nat g1(ik,ii,jj)=CONJG(el_ph_mat_collect(jbnd,ibnd,ik,ii))* & el_ph_mat_collect(jbnd,ibnd,ik,jj) enddo ! ipert enddo !jpert enddo ! ik ! allocate (g0(3*nat,3*nat)) do i=1,nk1 do j=1,nk2 do k=1,nk3 do ispin=1,nspin_lsda nn = k-1 + (j-1)*nk3 + (i-1)*nk2*nk3 + 1 itemp1 = eqBZ(nn) if (ispin==2) itemp1=itemp1+nksqtot/2 g0(:,:) = g1(itemp1,:,:) itemp2 = sBZ(nn) call symm ( g0, u, xq, s, itemp2, rtau, irt, & at, bg, nat) if (ispin==2) nn=nn+nkBZ g2(nn,:,:) = g0(:,:) enddo enddo ! k enddo !j enddo !i deallocate (g0) deallocate (g1) ! allocate ( point(nkBZ), noint(nkfit), ctemp(nkfit) ) do jpert = 1, 3 * nat do ipert = 1, 3 * nat do ispin=1,nspin_lsda ! point(1:nkBZ) = & g2(1+nkBZ*(ispin-1):nkBZ+nkBZ*(ispin-1),ipert,jpert) ! CALL clinear(nk1,nk2,nk3,nti,ntj,ntk,point,noint) ! do isig = 1, nsig degauss1 = deg(isig) do ik=1,nkfit etk = etfit(ibnd,eqkfit(ik)+nksfit*(ispin-1)/2) etq = etfit(jbnd,eqqfit(ik)+nksfit*(ispin-1)/2) w0g1 = w0gauss( (effit(isig)-etk) & / degauss1,ngauss1) / degauss1 w0g2 = w0gauss( (effit(isig)-etq) & / degauss1,ngauss1) / degauss1 ctemp(ik) = noint(ik)* wqa * w0g1 * w0g2 enddo gf(ipert,jpert,isig) = gf(ipert,jpert,isig) + & SUM (ctemp) enddo ! isig enddo ! ispin enddo ! ipert enddo !jpert deallocate (point, noint, ctemp) deallocate (g2) ! enddo ! ibnd enddo ! jbnd deallocate (eqqfit, eqkfit) deallocate (etfit) deallocate (eqBZ, sBZ) ! allocate (gam(3*nat,nsig), lamb(3*nat,nsig)) lamb(:,:) = 0.0d0 gam (:,:) = 0.0d0 do isig= 1,nsig do nu = 1,3*nat gam(nu,isig) = 0.0d0 do mu = 1, 3 * nat do vu = 1, 3 * nat gam(nu,isig) = gam(nu,isig) + DBLE(conjg(dyn(mu,nu)) * & gf(mu,vu,isig) * dyn(vu,nu)) enddo enddo gam(nu,isig) = gam(nu,isig) * pi/2.0d0 ! ! the factor 2 comes from the factor sqrt(hbar/2/M/omega) that appears ! in the definition of the electron-phonon matrix element g ! The sqrt(1/M) factor is actually hidden into the normal modes ! ! gamma = \pi \sum_k\sum_{i,j} \delta(e_{k,i}-Ef) \delta(e_{k+q,j}-Ef) ! | \sum_mu z(mu,nu) |^2 ! where z(mu,nu) is the mu component of normal mode nu (z = dyn) ! gamma(nu) is the phonon linewidth of mode nu ! ! The factor N(Ef)^2 that appears in most formulations of el-ph interact ! is absent because we sum, not average, over the Fermi surface. ! The factor 2 is provided by the sum over spins ! if (sqrt(abs(w2(nu))) > epsw) then ! lambda is the adimensional el-ph coupling for mode nu: ! lambda(nu)= gamma(nu)/(pi N(Ef) \omega_{q,nu}^2) lamb(nu,isig) = gam(nu,isig)/pi/w2(nu)/dosfit(isig) else lamb(nu,isig) = 0.0d0 endif gam(nu,isig) = gam(nu,isig)*RytoGHz enddo !nu enddo ! isig ! do isig= 1,nsig WRITE (6, 9000) deg(isig), ngauss1 WRITE (6, 9005) dosfit(isig), effit(isig) * rytoev do nu=1,3*nat WRITE (6, 9010) nu, lamb(nu,isig), gam(nu,isig) enddo enddo ! Isaev: save files in suitable format for processing by lambda.x write(name,'(A5,f9.6,A1,f9.6,A1,f9.6)') 'elph.',xq(1),'.',xq(2),'.',xq(3) open(12,file=name, form='formatted', status='unknown') write(12, "(5x,3f14.6,2i6)") xq(1),xq(2),xq(3), nsig, 3*nat write(12, "(6e14.6)") (w2(i), i=1,3*nat) do isig= 1,nsig WRITE (12, 9000) deg(isig), ngauss1 WRITE (12, 9005) dosfit(isig), effit(isig) * rytoev do nu=1,3*nat WRITE (12, 9010) nu, lamb(nu,isig), gam(nu,isig) enddo enddo close (unit=12,status='keep') ! Isaev end deallocate (gam) deallocate (lamb) write(stdout,*) ! ! Prepare interface to q2r and matdyn ! call star_q (xq, at, bg, nsym, s, invs, nq, sxq, isq, imq, .TRUE. ) ! do isig=1,nsig write(name,"(A7,I2)") 'a2Fq2r.',50 + isig if (ionode) then iuelph = 4 open(iuelph, file=name, STATUS = 'unknown', FORM = 'formatted', & POSITION='append') else ! ! this node doesn't write: unit 6 is redirected to /dev/null ! iuelph =6 end if dyn22(:,:) = gf(:,:,isig) write(iuelph,*) deg(isig), effit(isig), dosfit(isig) IF ( imq == 0 ) THEN write(iuelph,*) 2*nq ELSE write(iuelph,*) nq ENDIF xmldyn_save=xmldyn xmldyn=.FALSE. call q2qstar_ph (dyn22, at, bg, nat, nsym, s, invs, & irt, rtau, nq, sxq, isq, imq, iuelph) xmldyn=xmldyn_save if (ionode) CLOSE( UNIT = iuelph, STATUS = 'KEEP' ) enddo deallocate (gf) DEALLOCATE(xk_collect) DEALLOCATE(wk_collect) IF (npool /= 1) DEALLOCATE(el_ph_mat_collect) ! 9000 FORMAT(5x,'Gaussian Broadening: ',f7.3,' Ry, ngauss=',i4) 9005 FORMAT(5x,'DOS =',f10.6,' states/spin/Ry/Unit Cell at Ef=', & & f10.6,' eV') 9006 FORMAT(5x,'double delta at Ef =',f10.6) 9010 FORMAT(5x,'lambda(',i2,')=',f8.4,' gamma=',f8.2,' GHz') ! RETURN END SUBROUTINE elphsum !----------------------------------------------------------------------- SUBROUTINE elphsum_simple !----------------------------------------------------------------------- ! ! Sum over BZ of the electron-phonon matrix elements el_ph_mat ! Original routine written by Francesco Mauri ! Rewritten by Matteo Calandra !----------------------------------------------------------------------- USE kinds, ONLY : DP USE constants, ONLY : pi, ry_to_cmm1, rytoev USE ions_base, ONLY : nat, ityp, tau,amass,tau, ntyp => nsp, atm USE cell_base, ONLY : at, bg, ibrav, celldm USE fft_base, ONLY: dfftp USE symm_base, ONLY : s, sr, irt, nsym, time_reversal, invs USE klist, ONLY : xk, nelec, nks, wk USE wvfct, ONLY : nbnd, et USE el_phon, ONLY : el_ph_mat, el_ph_nsigma, el_ph_ngauss, el_ph_sigma USE mp_global, ONLY : me_pool, root_pool, inter_pool_comm, npool, intra_pool_comm USE io_global, ONLY : stdout USE klist, only : degauss,ngauss USE control_flags, ONLY : modenum, noinv USE units_ph, ONLY :iudyn USE io_files, ONLY : prefix USE qpoint, ONLY : xq, nksq USE dynmat, ONLY : dyn, w2 USE modes, ONLY : u,rtau, nsymq,irotmq, minus_q USE control_ph, only : lgamma USE lsda_mod, only : isk,nspin, current_spin,lsda USE mp, ONLY: mp_sum ! IMPLICIT NONE REAL(DP), PARAMETER :: eps = 20_dp/ry_to_cmm1 ! eps = 20 cm^-1, in Ry ! INTEGER :: ik, ikk, ikq, isig, ibnd, jbnd, ipert, jpert, nu, mu, & vu, ngauss1, nsig, iuelph, ios, iuelphmat,icnt,i,j,rrho,nt,k INTEGER :: na,nb,icar,jcar,iu_sym,nmodes INTEGER :: iu_Delta_dyn,iu_analdyn,iu_nonanaldyn INTEGER :: io_file_unit ! for star_q INTEGER :: nsymloc, sloc(3,3,48), invsloc(48), irtloc(48,nat), & nqloc, isqloc(48), imqloc REAL(DP) :: rtauloc(3,48,nat), sxqloc(3,48) ! end of star_q definitions REAL(DP) :: weight, w0g1, w0g2, w0gauss, wgauss,degauss1, dosef, & ef1, phase_space, lambda, gamma, wg1, w0g,wgp,deltae REAL(DP), EXTERNAL :: dos_ef, efermig REAL(DP) xk_dummy(3) COMPLEX(DP), allocatable :: phi(:,:,:,:),phi_nonanal(:,:,:,:) COMPLEX(DP), allocatable :: dyn_mat_r(:,:),zz(:,:) CHARACTER(len=20) :: char_deg CHARACTER(len=1) :: char_ng character(len=80) :: filelph CHARACTER(len=256) :: file_elphmat ! COMPLEX(DP) :: el_ph_sum (3*nat,3*nat), dyn_corr(3*nat,3*nat) INTEGER, EXTERNAL :: find_free_unit nmodes=3*nat write(filelph,'(A5,f9.6,A1,f9.6,A1,f9.6)') 'elph.',xq(1),'.',xq(2),'.',xq(3) ! parallel case: only first node writes IF ( me_pool /= root_pool ) THEN iuelph = 0 ELSE ! iuelph = find_free_unit() OPEN (unit = iuelph, file = filelph, status = 'unknown', err = & 100, iostat = ios) 100 CALL errore ('elphon', 'opening file '//filelph, ABS (ios) ) REWIND (iuelph) ! END IF WRITE (iuelph, '(3f15.8,2i8)') xq, nsig, 3 * nat WRITE (iuelph, '(6e14.6)') (w2 (nu) , nu = 1, nmodes) ngauss1=0 DO isig = 1, el_ph_nsigma ! degauss1 = 0.01 * isig degauss1 = el_ph_sigma * isig write(stdout,*) degauss1 el_ph_sum(:,:) = (0.d0, 0.d0) phase_space = 0.d0 ! ! Recalculate the Fermi energy Ef=ef1 and the DOS at Ef, dosef = N(Ef) ! for this gaussian broadening ! ! Note that the weights of k+q points must be set to zero for the ! following call to yield correct results ! ef1 = efermig (et, nbnd, nks, nelec, wk, degauss1, el_ph_ngauss, 0, isk) dosef = dos_ef (el_ph_ngauss, degauss1, ef1, et, wk, nks, nbnd) ! N(Ef) is the DOS per spin, not summed over spin dosef = dosef / 2.d0 ! ! Sum over bands with gaussian weights ! DO ik = 1, nksq ! ! see subroutine elphel for the logic of indices ! IF (lgamma) THEN ikk = ik ikq = ik ELSE ikk = 2 * ik - 1 ikq = ikk + 1 ENDIF DO ibnd = 1, nbnd w0g1 = w0gauss ( (ef1 - et (ibnd, ikk) ) / degauss1, ngauss1) & / degauss1 xk_dummy(:)=xk(:,ikk) call cryst_to_cart(1,xk_dummy,at,-1) DO jbnd = 1, nbnd w0g2 = w0gauss ( (ef1 - et (jbnd, ikq) ) / degauss1, ngauss1) & / degauss1 ! note that wk(ikq)=wk(ikk) weight = wk (ikk) * w0g1 * w0g2 DO jpert = 1, 3 * nat DO ipert = 1, 3 * nat el_ph_sum (ipert, jpert) = el_ph_sum (ipert, jpert) + weight * & CONJG (el_ph_mat (jbnd, ibnd, ik, ipert) ) * & el_ph_mat (jbnd, ibnd, ik, jpert) ENDDO ENDDO phase_space = phase_space+weight ENDDO ENDDO ENDDO ! el_ph_sum(mu,nu)=\sum_k\sum_{i,j}[ ! x ! x \delta(e_{k,i}-Ef) \delta(e_{k+q,j} ! ! collect contributions from all pools (sum over k-points) ! ! CALL poolreduce (2 * 3 * nat * 3 * nat, el_ph_sum) ! CALL poolreduce (1, phase_space) call mp_sum ( el_ph_sum , inter_pool_comm ) call mp_sum ( phase_space , inter_pool_comm ) ! ! symmetrize el_ph_sum(mu,nu) : it transforms as the dynamical matrix ! CALL symdyn_munu_new (el_ph_sum, u, xq, s, invs, rtau, irt, at, & bg, nsymq, nat, irotmq, minus_q) ! WRITE (6, 9000) degauss1, ngauss1 WRITE (6, 9005) dosef, ef1 * rytoev WRITE (6, 9006) phase_space IF (iuelph.NE.0) THEN WRITE (iuelph, 9000) degauss1, ngauss1 WRITE (iuelph, 9005) dosef, ef1 * rytoev ENDIF DO nu = 1, nmodes gamma = 0.0 DO mu = 1, 3 * nat DO vu = 1, 3 * nat gamma = gamma + DBLE (CONJG (dyn (mu, nu) ) * el_ph_sum (mu, vu)& * dyn (vu, nu) ) ENDDO ENDDO write(819+mu,*) gamma gamma = pi * gamma / 2.d0 write(6,*) 'gamma*pi/2=',gamma ! ! the factor 2 comes from the factor sqrt(hbar/2/M/omega) that appears ! in the definition of the electron-phonon matrix element g ! The sqrt(1/M) factor is actually hidden into the normal modes ! ! gamma = \pi \sum_k\sum_{i,j} \delta(e_{k,i}-Ef) \delta(e_{k+q,j}-Ef) ! | \sum_mu z(mu,nu) |^2 ! where z(mu,nu) is the mu component of normal mode nu (z = dyn) ! gamma(nu) is the phonon linewidth of mode nu ! ! The factor N(Ef)^2 that appears in most formulations of el-ph interact ! is absent because we sum, not average, over the Fermi surface. ! The factor 2 is provided by the sum over spins ! IF (SQRT (ABS (w2 (nu) ) ) > eps) THEN ! lambda is the adimensional el-ph coupling for mode nu: ! lambda(nu)= gamma(nu)/(pi N(Ef) \omega_{q,nu}^2) lambda = gamma / pi / w2 (nu) / dosef ELSE lambda = 0.0 ENDIF ! 3.289828x10^6 is the conversion factor from Ry to GHz WRITE (6, 9010) nu, lambda, gamma * 3.289828d6 IF (iuelph.NE.0) WRITE (iuelph, 9010) nu, lambda, gamma * & 3.289828d6 ENDDO ENDDO 9000 FORMAT(5x,'Gaussian Broadening: ',f7.3,' Ry, ngauss=',i4) 9005 FORMAT(5x,'DOS =',f10.6,' states/spin/Ry/Unit Cell at Ef=', & & f10.6,' eV') 9006 FORMAT(5x,'double delta at Ef =',f10.6) 9010 FORMAT(5x,'lambda(',i2,')=',f8.4,' gamma=',f8.2,' GHz') ! ! IF (iuelph.NE.0) CLOSE (unit = iuelph) RETURN ! call star_q(x_q(1,iq), at, bg, nsym , s , invs , nq, sxq, & ! isq, imq, .FALSE. ) END SUBROUTINE elphsum_simple !----------------------------------------------------------------------- FUNCTION dos_ef (ngauss, degauss, ef, et, wk, nks, nbnd) !----------------------------------------------------------------------- ! USE kinds, ONLY : DP USE mp_global, ONLY : inter_pool_comm, intra_pool_comm USE mp, ONLY : mp_sum IMPLICIT NONE REAL(DP) :: dos_ef INTEGER :: ngauss, nbnd, nks REAL(DP) :: et (nbnd, nks), wk (nks), ef, degauss ! INTEGER :: ik, ibnd REAL(DP), EXTERNAL :: w0gauss ! ! Compute DOS at E_F (states per Ry per unit cell) ! dos_ef = 0.0d0 DO ik = 1, nks DO ibnd = 1, nbnd dos_ef = dos_ef + wk (ik) * w0gauss ( (et (ibnd, ik) - ef) & / degauss, ngauss) / degauss ENDDO ENDDO ! ! Collects partial sums on k-points from all pools ! CALL mp_sum ( dos_ef, inter_pool_comm ) ! RETURN END FUNCTION dos_ef !a2F subroutine lint ( nsym, s, minus_q, at, bg, npk, k1,k2,k3, & nk1,nk2,nk3, nks, xk, kunit, nkBZ, eqBZ, sBZ) !----------------------------------------------------------------------- ! ! Find which k-points of a uniform grid are in the IBZ ! use kinds, only : DP implicit none integer, intent (IN) :: nks, nsym, s(3,3,48), npk, k1, k2, k3, & nk1, nk2, nk3, kunit, nkBZ logical, intent (IN) :: minus_q real(kind=DP), intent(IN):: at(3,3), bg(3,3), xk(3,npk) integer, INTENT(OUT) :: eqBZ(nkBZ), sBZ(nkBZ) ! real(kind=DP) :: xkr(3), deltap(3), deltam(3) real(kind=DP), parameter:: eps=1.0d-5 real(kind=DP), allocatable :: xkg(:,:), xp(:,:) integer :: i,j,k, ns, n, nk integer :: nkh ! ! Re-generate a uniform grid of k-points xkg ! allocate (xkg( 3,nkBZ)) ! if(kunit < 1 .or. kunit > 2) call errore('lint','bad kunit value',kunit) ! ! kunit=2: get only "true" k points, not k+q points, from the list ! nkh = nks/kunit allocate (xp(3,nkh)) if (kunit == 1) then xp(:,1:nkh) = xk(:,1:nkh) else do j=1,nkh xp(:,j) = xk(:,2*j-1) enddo end if do i=1,nk1 do j=1,nk2 do k=1,nk3 n = (k-1) + (j-1)*nk3 + (i-1)*nk2*nk3 + 1 xkg(1,n) = dble(i-1)/nk1 + dble(k1)/2/nk1 xkg(2,n) = dble(j-1)/nk2 + dble(k2)/2/nk2 xkg(3,n) = dble(k-1)/nk3 + dble(k3)/2/nk3 end do end do end do call cryst_to_cart (nkh,xp,at,-1) do nk=1,nkBZ do n=1,nkh do ns=1,nsym do i=1,3 xkr(i) = s(i,1,ns) * xp(1,n) + & s(i,2,ns) * xp(2,n) + & s(i,3,ns) * xp(3,n) end do do i=1,3 deltap(i) = xkr(i)-xkg(i,nk) - nint (xkr(i)-xkg(i,nk) ) deltam(i) = xkr(i)+xkg(i,nk) - nint (xkr(i)+xkg(i,nk) ) end do if ( sqrt ( deltap(1)**2 + & deltap(2)**2 + & deltap(3)**2 ) < eps .or. ( minus_q .and. & sqrt ( deltam(1)**2 + & deltam(2)**2 + & deltam(3)**2 ) < eps ) ) then eqBZ(nk) = n sBZ(nk) = ns go to 15 end if end do end do call errore('lint','cannot locate k point xk',nk) 15 continue end do do n=1,nkh do nk=1,nkBZ if (eqBZ(nk) == n) go to 20 end do ! this failure of the algorithm may indicate that the displaced grid ! (with k1,k2,k3.ne.0) does not have the full symmetry of the lattice call errore('lint','cannot remap grid on k-point list',n) 20 continue end do deallocate(xkg) deallocate(xp) return end subroutine lint PHonon/PH/allocate_part.f900000644000700200004540000000151412053145632014721 0ustar marsamoscm! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine allocate_part ( nat ) !----------------------------------------------------------------------- ! ! dynamical allocation of arrays for the control of partial computation ! of the dynamical matrix ! USE partial, ONLY : comp_irr, done_irr, atomo IMPLICIT NONE INTEGER, INTENT(IN) :: nat ! ! allocate space for several arrays which control the run ! allocate (comp_irr ( 0:3 * nat)) allocate (done_irr ( 0:3 * nat)) allocate (atomo ( nat)) atomo(:) = 0 return end subroutine allocate_part PHonon/PH/write_ramtns.f900000644000700200004540000000236512053145632014632 0ustar marsamoscm! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine write_ramtns (iudyn, ramtns) !----------------------------------------------------------------------- USE kinds, ONLY : DP USE constants, ONLY : fpi, BOHR_RADIUS_ANGS USE cell_base, ONLY : omega USE ions_base, ONLY : nat USE control_ph, ONLY : xmldyn ! implicit none integer, intent(in) :: iudyn ! unit real(DP), intent(in) :: ramtns(3, 3, 3, nat) ! raman tensor ! local variables integer :: na, ic, jc, kc ! counters real (DP), parameter :: convfact = BOHR_RADIUS_ANGS**2 ! conversion factor from au^2 to A^2 ! ! write raman tensor (D chi/d tau in A^2) to iudyn ! IF (xmldyn) RETURN write(iudyn,'(/5x,"Raman tensor (A^2)",/)') do na = 1, nat do kc = 1, 3 write (iudyn,'(5x,"atom # ",i4," pol.",i3)') na, kc write (iudyn, '(3e24.12)') ( (ramtns(ic, jc, kc, na) * & omega/fpi*convfact, ic = 1, 3), jc = 1, 3) enddo enddo return end subroutine write_ramtns PHonon/PH/davcio_drho.f900000644000700200004540000000540312053145632014371 0ustar marsamoscm! ! Copyright (C) 2001-2004 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !---------------------------------------------------------------------------- SUBROUTINE davcio_drho( drho, lrec, iunit, nrec, isw ) !---------------------------------------------------------------------------- ! ! ... reads/writes variation of the charge with respect to a perturbation ! ... on a file. ! ... isw = +1 : gathers data from the processors, writes to a single file ! ... isw = -1 : reads data from a single file and distributes them ! USE kinds, ONLY : DP USE fft_base, ONLY : dfftp, cgather_sym, cscatter_sym USE io_global, ONLY : ionode, ionode_id USE mp_global, ONLY : inter_pool_comm, me_pool, intra_image_comm USE mp, ONLY : mp_bcast, mp_barrier USE noncollin_module, ONLY : nspin_mag USE paw_variables, ONLY : okpaw USE phus, ONLY : int3_paw USE units_ph, ONLY : iuint3paw, lint3paw ! IMPLICIT NONE ! INTEGER :: iunit, lrec, nrec, isw COMPLEX(DP) :: drho(dfftp%nnr,nspin_mag) ! #ifdef __MPI ! ! ... local variables ! INTEGER :: is LOGICAL :: exst COMPLEX(DP), ALLOCATABLE :: ddrho(:,:) ! ! IF ( ionode ) INQUIRE (UNIT = iunit, OPENED = exst) CALL mp_bcast(exst,ionode_id, intra_image_comm) IF (.NOT.exst) RETURN ALLOCATE( ddrho( dfftp%nr1x*dfftp%nr2x*dfftp%nr3x , nspin_mag) ) ! IF ( isw == 1 ) THEN ! ! ... First task is the only task allowed to write the file ! DO is = 1, nspin_mag ! CALL cgather_sym( drho(:,is), ddrho(:,is) ) ! END DO ! call mp_barrier(intra_image_comm) ! IF ( ionode ) THEN CALL davcio( ddrho, lrec, iunit, nrec, + 1 ) IF (okpaw) CALL davcio( int3_paw, lint3paw, iuint3paw, nrec, + 1 ) END IF ! ELSE IF ( isw < 0 ) THEN ! ! ... First task reads and broadcasts ddrho to all pools ! IF ( ionode ) THEN CALL davcio( ddrho, lrec, iunit, nrec, - 1 ) IF (okpaw) CALL davcio( int3_paw, lint3paw, iuint3paw, nrec, - 1 ) ENDIF ! CALL mp_bcast( ddrho, ionode_id, inter_pool_comm ) IF (okpaw) CALL mp_bcast( int3_paw, ionode_id, inter_pool_comm ) ! ! ... distributes ddrho between between the tasks of the pool ! DO is = 1, nspin_mag ! CALL cscatter_sym ( ddrho(:,is), drho(:,is) ) ! END DO ! END IF ! DEALLOCATE( ddrho ) ! #else ! CALL davcio( drho, lrec, iunit, nrec, isw ) IF (okpaw) CALL davcio( int3_paw, lint3paw, iuint3paw, nrec, isw ) ! ! #endif ! RETURN ! END SUBROUTINE davcio_drho PHonon/PH/set_small_group_of_q.f900000644000700200004540000000425712053145632016321 0ustar marsamoscm! ! Copyright (C) 2008-2012 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- SUBROUTINE set_small_group_of_q(nsymq, invsymq, minus_q) !----------------------------------------------------------------------- ! ! This routine is a driver that sets the small group of q. It rotates ! the matrices s so that the first nsymq elements are the small group ! of q, and tells to the colling code is minus_q is true. ! It deals also with the case modenum /= 0 ! USE kinds, ONLY : DP USE cell_base, ONLY : at, bg USE ions_base, ONLY : nat, tau USE symm_base, ONLY : s, nsym, ftau, irt, time_reversal USE control_flags, ONLY : modenum USE qpoint, ONLY : xq USE symm_base, ONLY : copy_sym, d1, d2, d3, inverse_s, s_axis_to_cart USE paw_variables, ONLY : okpaw IMPLICIT NONE INTEGER, INTENT(INOUT) :: nsymq LOGICAL, INTENT(INOUT) :: minus_q, invsymq ! REAL(DP), ALLOCATABLE :: rtau(:,:,:) LOGICAL :: sym(48) sym(1:nsym)=.true. call smallg_q (xq, modenum, at, bg, nsym, s, ftau, sym, minus_q) IF ( .not. time_reversal ) minus_q = .false. IF (modenum /= 0) THEN ! ! in this case remove also the symmetries that do not send the mode ! in itself ! ALLOCATE(rtau (3, 48, nat)) CALL sgam_ph_new (at, bg, nsym, s, irt, tau, rtau, nat) CALL mode_group (modenum, xq, at, bg, nat, nsym, s, irt, minus_q, & rtau, sym) DEALLOCATE(rtau) ENDIF nsymq = copy_sym ( nsym, sym ) call inverse_s ( ) ! ! check if inversion (I) is a symmetry. If so, there should be nsymq/2 ! symmetries without inversion, followed by nsymq/2 with inversion ! Since identity is always s(:,:,1), inversion should be s(:,:,1+nsymq/2) ! invsymq = ALL ( s(:,:,nsymq/2+1) == -s(:,:,1) ) ! ! Since the order of the s matrices is changed we need to recalculate: ! call s_axis_to_cart ( ) IF (okpaw) CALL d_matrix(d1,d2,d3) RETURN END SUBROUTINE set_small_group_of_q PHonon/PH/transform_alphasum_so.f900000644000700200004540000000623012053145632016515 0ustar marsamoscm! ! Copyright (C) 2006 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !---------------------------------------------------------------------------- SUBROUTINE transform_alphasum_so(alphasum_nc,na) !---------------------------------------------------------------------------- ! ! This routine multiply alphasum_nc by the identity and the Pauli ! matrices, rotate it as appropriate for the spin-orbit case ! and saves it in alphasum to use it in the calculation of ! the change of the charge and of the magnetization. ! USE kinds, ONLY : DP USE ions_base, ONLY : nat, ntyp => nsp, ityp USE uspp_param, ONLY : nh, nhm USE noncollin_module, ONLY : npol USE spin_orb, ONLY : fcoef, domag USE uspp, ONLY : ijtoh USE phus, ONLY : alphasum ! IMPLICIT NONE COMPLEX(DP) :: alphasum_nc(nhm*(nhm+1)/2,3,nat,npol,npol) INTEGER :: na ! ! ... local variables ! INTEGER :: ih, jh, lh, kh, ijh, np, is1, is2, ipol COMPLEX(DP) :: fac INTEGER :: ijh_l LOGICAL :: same_lj np=ityp(na) DO ipol=1,3 DO ih = 1, nh(np) DO kh = 1, nh(np) IF (same_lj(kh,ih,np)) THEN DO jh = 1, nh(np) ijh=ijtoh(ih,jh,np) DO lh=1,nh(np) IF (same_lj(lh,jh,np)) THEN ijh_l=ijtoh(kh,lh,np) DO is1=1,npol DO is2=1,npol IF (kh <= lh) THEN fac=alphasum_nc(ijh_l,ipol,na,is1,is2) ELSE fac=CONJG(alphasum_nc(ijh_l,ipol,na,is2,is1)) ENDIF alphasum(ijh,ipol,na,1)=alphasum(ijh,ipol,na,1)+fac*& (fcoef(kh,ih,is1,1,np)*fcoef(jh,lh,1,is2,np) + & fcoef(kh,ih,is1,2,np)*fcoef(jh,lh,2,is2,np) ) IF (domag) THEN alphasum(ijh,ipol,na,2)=alphasum(ijh,ipol,na,2)+& fac*& (fcoef(kh,ih,is1,1,np)*fcoef(jh,lh,2,is2,np) +& fcoef(kh,ih,is1,2,np)*fcoef(jh,lh,1,is2,np) ) alphasum(ijh,ipol,na,3)=alphasum(ijh,ipol,na,3)+& fac*(0.d0,-1.d0)*& (fcoef(kh,ih,is1,1,np)*fcoef(jh,lh,2,is2,np) - & fcoef(kh,ih,is1,2,np)*fcoef(jh,lh,1,is2,np) ) alphasum(ijh,ipol,na,4)=alphasum(ijh,ipol,na,4) +& fac * & (fcoef(kh,ih,is1,1,np)*fcoef(jh,lh,1,is2,np) - & fcoef(kh,ih,is1,2,np)*fcoef(jh,lh,2,is2,np) ) END IF END DO END DO END IF END DO END DO END IF END DO END DO END DO ! RETURN END SUBROUTINE transform_alphasum_so PHonon/PH/stop_ph.f900000644000700200004540000000220112053165070013553 0ustar marsamoscm! ! Copyright (C) 2001-2004 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !---------------------------------------------------------------------------- SUBROUTINE stop_ph( flag ) !---------------------------------------------------------------------------- ! ! ... Synchronize processes before stopping. ! USE kinds, ONLY : DP USE mp_global, ONLY : mp_global_end, nimage USE environment, ONLY : environment_end USE image_io_routines, ONLY : io_image_stop ! IMPLICIT NONE ! LOGICAL :: flag ! ! CALL print_clock_ph() ! CALL environment_end('PHONON') ! IF (nimage > 1) CALL io_image_stop() ! CALL mp_global_end() ! CALL deallocate_part() ! IF ( flag ) THEN ! STOP ! ELSE ! STOP 1 ! ENDIF ! END SUBROUTINE stop_ph SUBROUTINE stop_smoothly_ph(flag) IMPLICIT NONE LOGICAL, INTENT(IN) :: flag CALL collect_grid_files() CALL close_phq(.FALSE.) CALL stop_ph(flag) END SUBROUTINE stop_smoothly_ph PHonon/PH/pcgreen.f900000644000700200004540000000656212053145632013542 0ustar marsamoscm! ! Copyright (C) 2001-2007 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine pcgreen (avg_iter, thresh, ik, et_ ) !----------------------------------------------------------------------- ! ! Solve the linear system which defines the change of the wavefunctions ! due to the electric field for a given k_point in a non self-consistent ! way. The self-consistent variation of the potential has been computed ! previously and is in the common variable dvscfs ! use kinds, only : DP USE wvfct, ONLY : nbnd, npw, npwx, g2kin USE wavefunctions_module, ONLY: evc USE mp_global, ONLY: intra_pool_comm USE mp, ONLY: mp_sum USE eqv, ONLY: dpsi, dvpsi, eprec USE control_ph, ONLY : nbnd_occ implicit none ! ! Input variables ! integer :: ik ! input: k-point under consideration real(DP) :: avg_iter, thresh, et_ (nbnd) ! in/out: # of diagonalization iterations ! input: convergence threshold ! input: eigenvalues of the hamiltonian ! ! Local variables ! logical :: conv_root ! .true. if linter is converged integer :: ibnd, ig, lter ! counters on bands ! counter on G-points ! # of diagonalization iterations real(DP) :: anorm ! the norm of the error real(DP) , allocatable :: h_diag(:,:) ! the diagonal part of the Hamiltonian complex(DP) , allocatable :: ps(:,:), auxg (:) ! auxiliary work space external ch_psi_all, cg_psi allocate (h_diag ( npwx, nbnd )) allocate (auxg ( npwx )) allocate (ps ( nbnd, nbnd )) ! ! Orthogonalize dvpsi to valence states: ps = ! CALL zgemm( 'C', 'N', nbnd_occ (ik), nbnd_occ (ik), npw, & (1.d0,0.d0), evc(1,1), npwx, dvpsi(1,1), npwx, (0.d0,0.d0), & ps(1,1), nbnd ) #ifdef __MPI call mp_sum( ps( :, 1:nbnd_occ(ik) ), intra_pool_comm ) #endif ! ! |dvspi> = - (|dvpsi> - S|evc>) ! note the change of sign! ! #if 0 ! uncomment for ultrasoft PPs ! note that spsi is used as work space to store S|evc> ! CALL calbec ( npw, vkb, evc, becp, nbnd_occ(ik) ) ! CALL s_psi (npwx, npw, nbnd_occ(ik), evc, spsi) ! CALL zgemm( 'N', 'N', npw, nbnd_occ(ik), nbnd_occ(ik), & ! (1.d0,0.d0), spsi(1,1), npwx, ps(1,1), nbnd, (-1.d0,0.d0), & ! dvpsi(1,1), npwx ) #endif ! ! comment for ultrasoft PPs CALL zgemm( 'N', 'N', npw, nbnd_occ(ik), nbnd_occ(ik), & (1.d0,0.d0), evc(1,1), npwx, ps(1,1), nbnd, (-1.d0,0.d0), & dvpsi(1,1), npwx ) ! ! iterative solution of the linear system (H-e)*dpsi=dvpsi ! dvpsi=-P_c+ (dvbare+dvscf)*psi , dvscf fixed. ! do ibnd = 1, nbnd_occ (ik) do ig = 1, npw h_diag (ig, ibnd) = 1.d0 / max (1.0d0, g2kin (ig) / eprec (ibnd,ik) ) enddo enddo conv_root = .true. call cgsolve_all( ch_psi_all, cg_psi, et_, dvpsi, dpsi, h_diag, & npwx, npw, thresh, ik, lter, conv_root, anorm, & nbnd_occ(ik), 1 ) avg_iter = avg_iter + DBLE (lter) if (.not.conv_root) write(6, & "(5x,'kpoint',i4,' ibnd',i4, ' pcgreen: root not converged',e10.3)") & ik,ibnd,anorm deallocate (ps) deallocate (auxg) deallocate (h_diag) return end subroutine pcgreen PHonon/PH/drhodvnl.f900000644000700200004540000002343412053145632013734 0ustar marsamoscm! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine drhodvnl (ik, ikk, nper, nu_i0, wdyn, dbecq, dalpq) !----------------------------------------------------------------------- ! ! This routine compute the term of the dynamical matrix due to ! the orthogonality constraint. Only the part which is due to ! the nonlocal terms is computed here ! ! USE kinds, ONLY : DP USE ions_base, ONLY : nat, ntyp => nsp, ityp USE noncollin_module, ONLY : noncolin, npol USE uspp, ONLY : okvan, nkb USE uspp_param,ONLY : nh, nhm USE becmod, ONLY : bec_type USE wvfct, ONLY : nbnd, et USE klist, ONLY : wk USE lsda_mod, ONLY : current_spin, nspin USE spin_orb, ONLY : lspinorb USE phus, ONLY : int1, int1_nc, int2, int2_so, becp1, alphap USE mp_global, ONLY: intra_pool_comm USE mp, ONLY: mp_sum implicit none integer :: ik, ikk, nper, nu_i0 ! input: the current k point ! input: the number of perturbations ! input: the initial mode TYPE(bec_type) :: dbecq(nper), dalpq(3,nper) ! input: the becp with psi_{k+q} ! input: the alphap with psi_{k} complex(DP) :: wdyn (3 * nat, 3 * nat) ! output: the term of the dynamical matryx complex(DP) :: ps, ps_nc(npol), dynwrk (3 * nat, 3 * nat) ! dynamical matrix complex(DP) , allocatable :: ps1 (:,:), ps2 (:,:,:) complex(DP) , allocatable :: ps1_nc (:,:,:), ps2_nc (:,:,:,:), & deff_nc(:,:,:,:) real(DP), allocatable :: deff(:,:,:) integer :: ibnd, ijkb0, ijkb0b, ih, jh, ikb, jkb, ipol, & startb, lastb, iper, na, nb, nt, ntb, mu, nu, is, js, ijs ! counters IF (noncolin) THEN allocate (ps1_nc ( nkb, npol, nbnd)) allocate (ps2_nc ( nkb, npol, nbnd, 3)) allocate (deff_nc ( nhm, nhm, nat, nspin )) ps1_nc = (0.d0, 0.d0) ps2_nc = (0.d0, 0.d0) ELSE allocate (ps1 ( nkb , nbnd)) allocate (ps2 ( nkb , nbnd , 3)) allocate (deff ( nhm, nhm, nat )) ps1 = (0.d0, 0.d0) ps2 = (0.d0, 0.d0) END IF dynwrk (:, :) = (0.d0, 0.d0) call divide (intra_pool_comm, nbnd, startb, lastb) ! ! Here we prepare the two terms ! do ibnd = startb, lastb IF (noncolin) THEN CALL compute_deff_nc(deff_nc,et(ibnd,ikk)) ELSE CALL compute_deff(deff,et(ibnd,ikk)) ENDIF ijkb0 = 0 do nt = 1, ntyp do na = 1, nat if (ityp (na) == nt) then do ih = 1, nh (nt) ikb = ijkb0 + ih do jh = 1, nh (nt) jkb = ijkb0 + jh IF (noncolin) THEN ijs=0 DO is=1, npol DO js=1, npol ijs=ijs+1 ps1_nc(ikb,is,ibnd)=ps1_nc(ikb,is,ibnd) + & deff_nc(ih,jh,na,ijs) * becp1(ik)%nc(jkb,js,ibnd) END DO END DO ELSE ps1 (ikb, ibnd) = ps1 (ikb, ibnd) + & deff(ih,jh,na)*becp1(ik)%k(jkb,ibnd) END IF do ipol = 1, 3 IF (noncolin) THEN ijs=0 DO is=1, npol DO js=1, npol ijs=ijs+1 ps2_nc(ikb,is,ibnd,ipol) = & ps2_nc(ikb,is,ibnd,ipol)+ & deff_nc(ih,jh,na,ijs) * & alphap(ipol,ik)%nc(jkb,js,ibnd) END DO END DO ELSE ps2 (ikb, ibnd, ipol) = ps2 (ikb, ibnd, ipol) + & deff(ih,jh,na) * alphap(ipol,ik)%k(jkb,ibnd) END IF IF (okvan) THEN IF (noncolin) THEN ijs=0 DO is=1, npol DO js=1, npol ijs=ijs+1 ps2_nc (ikb, is, ibnd, ipol) = & ps2_nc (ikb, is, ibnd, ipol) + & int1_nc(ih, jh, ipol, na, ijs) * & becp1(ik)%nc (jkb, js, ibnd) END DO END DO ELSE ps2 (ikb, ibnd, ipol) = & ps2 (ikb, ibnd, ipol) + & int1 (ih, jh, ipol, na, current_spin) * & becp1(ik)%k (jkb, ibnd) END IF END IF enddo ! ipol enddo ! jh enddo ! ih ijkb0 = ijkb0 + nh (nt) endif enddo ! na enddo ! nt enddo ! nbnd ! ! Here starts the loop on the atoms (rows) ! ijkb0 = 0 do nt = 1, ntyp do na = 1, nat if (ityp (na) == nt) then do ipol = 1, 3 mu = 3 * (na - 1) + ipol do ibnd = startb, lastb do ih = 1, nh (nt) ikb = ijkb0 + ih do iper = 1, nper nu = nu_i0 + iper IF (noncolin) THEN DO is=1, npol dynwrk (nu, mu) = dynwrk (nu, mu) +2.d0*wk(ikk)* & (ps2_nc(ikb,is,ibnd,ipol)* & CONJG(dbecq(iper)%nc(ikb,is,ibnd))+ & ps1_nc(ikb,is,ibnd)*CONJG( & dalpq(ipol,iper)%nc(ikb,is,ibnd)) ) END DO ELSE dynwrk (nu, mu) = dynwrk (nu, mu) + & 2.d0 * wk (ikk) * (ps2 (ikb, ibnd, ipol) * & CONJG(dbecq(iper)%k(ikb, ibnd) ) + & ps1(ikb,ibnd) * CONJG(dalpq(ipol,iper)%k(ikb,ibnd))) END IF enddo enddo if (okvan) then ijkb0b = 0 do ntb = 1, ntyp do nb = 1, nat if (ityp (nb) == ntb) then do ih = 1, nh (ntb) ikb = ijkb0b + ih IF (noncolin) THEN ps_nc = (0.d0, 0.d0) ELSE ps = (0.d0, 0.d0) END IF do jh = 1, nh (ntb) jkb = ijkb0b + jh IF (noncolin) THEN IF (lspinorb) THEN ijs=0 DO is=1, npol DO js=1, npol ijs=ijs+1 ps_nc(is)=ps_nc(is)+ & int2_so(ih,jh,ipol,na,nb,ijs)*& becp1(ik)%nc(jkb, js, ibnd) END DO END DO ELSE DO is=1, npol ps_nc(is)=ps_nc(is)+ & int2(ih,jh,ipol,na,nb)*& becp1(ik)%nc(jkb, is, ibnd) END DO END IF ELSE ps = ps + int2 (ih, jh, ipol, na, nb) * & becp1(ik)%k (jkb, ibnd) ENDIF enddo do iper = 1, nper nu = nu_i0 + iper IF (noncolin) THEN DO is=1, npol dynwrk (nu, mu) = dynwrk (nu, mu) + & 2.d0 * wk (ikk) * ps_nc(is) * & CONJG(dbecq(iper)%nc(ikb, is, ibnd)) END DO ELSE dynwrk (nu, mu) = dynwrk (nu, mu) + & 2.d0 * wk (ikk) * ps * & CONJG(dbecq(iper)%k(ikb,ibnd) ) END IF enddo enddo ijkb0b = ijkb0b + nh (ntb) endif enddo enddo endif enddo enddo ijkb0 = ijkb0 + nh (nt) endif enddo enddo #ifdef __MPI call mp_sum ( dynwrk, intra_pool_comm ) #endif wdyn (:,:) = wdyn (:,:) + dynwrk (:,:) IF (noncolin) THEN deallocate (ps2_nc) deallocate (ps1_nc) deallocate (deff_nc) ELSE deallocate (ps2) deallocate (deff) END IF return end subroutine drhodvnl PHonon/PH/d2ionq.f900000644000700200004540000002012012053145632013275 0ustar marsamoscm! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine d2ionq (nat, ntyp, ityp, zv, tau, alat, omega, q, at, & bg, g, gg, ngm, gcutm, nmodes, u, dyn) !----------------------------------------------------------------------- ! ! This routine computes the contribution of the ions to the ! dynamical matrix. Both the real and reciprocal space terms ! are included. ! ! The original routine was from C. Bungaro. ! Revised 16 oct. 1995 by Andrea Dal Corso. ! April 1997: parallel stuff added (SdG) ! USE io_global, ONLY : stdout USE kinds, only : DP USE constants, ONLY: e2, tpi, fpi USE mp_global, ONLY: intra_pool_comm USE mp, ONLY: mp_sum implicit none ! ! first the dummy variables ! integer :: nat, ntyp, ngm, ityp (nat), nmodes ! input: the number of atoms ! input: the number of types of atoms ! input: the number of G vectors ! input: the type of each atom ! input: the number of modes real(DP) :: tau (3, nat), g (3, ngm), gg (ngm), zv (ntyp), & at (3, 3), bg (3, 3), omega, alat, gcutm, q (3) ! input: the positions of the atoms ! input: the coordinates of g vectors ! input: the modulus of g vectors ! input: the charge of each type ! input: the direct lattice vectors ! input: the reciprocal lattice vectors ! input: the volume of the unit cell ! input: the length scale ! input: cut-off of g vectors ! input: the q vector complex(DP) :: dyn (3 * nat, nmodes), u (3 * nat, nmodes) ! output: the ionic part of the dyn. mat ! input: the pattern of the modes ! ! Local variables ! integer, parameter :: mxr = 100 ! the maximum number of r shells integer :: nu_i, nu_j, na, nb, nta, ntb, ng, nrm, nr, icart, & jcart, na_icart, na_jcart, nb_icart, nb_jcart ! counters real(DP) :: arg, argq, tpiba2, alpha, r (3, mxr), r2 (mxr), & dtau (3), rmax, rr, upperbound, charge, fac, df, d2f, ar, & gtq2, gt2, facq, qrg ! auxiliary variables complex(DP) :: dy1 (3 * nat, nmodes), dy2 (3 * nat, nmodes), & dy3 (3 * nat, nmodes), facg, fnat, work ! work spaces, factors real(DP), external :: qe_erfc call start_clock ('d2ionq') tpiba2 = (tpi / alat) **2 charge = 0.d0 do na = 1, nat charge = charge+zv (ityp (na) ) enddo ! ! choose alpha in order to have convergence in the sum over G ! upperbound is an upper bound for the error in the sum over G ! estimated for the energy (empirical trust!) ! alpha = 2.9d0 11 alpha = alpha - 0.1d0 if (alpha == 0.d0) call errore ('d2ionq', 'optimal alpha not found',1) upperbound = 2.d0 * charge**2 * sqrt (2.d0 * alpha / tpi) * & qe_erfc ( sqrt (tpiba2 * gcutm / 4.d0 / alpha) ) if (upperbound > 1.d-9) goto 11 WRITE( stdout, '(/5x,"Alpha used in Ewald sum = ",f8.4)') alpha dy1 (:,:) = (0.d0, 0.d0) dy2 (:,:) = (0.d0, 0.d0) dy3 (:,:) = (0.d0, 0.d0) ! ! G-space sums here ! do ng = 1, ngm ! ! The reciprocal space term has two contributions. The first one ! gtq2 = ( (g (1, ng) + q (1) ) **2 + (g (2, ng) + q (2) ) **2 + & (g (3, ng) + q (3) ) **2) * tpiba2 if (abs (gtq2) > 1.d-8) then facq = - e2*fpi * tpiba2 / omega * exp ( - gtq2 / alpha / 4.d0) / gtq2 else facq = 0.d0 endif do na = 1, nat nta = ityp (na) do nb = 1, nat ntb = ityp (nb) argq = tpi * ( (g (1, ng) + q (1) ) * (tau (1, na) - tau (1, nb) ) & + (g (2, ng) + q (2) ) * (tau (2, na) - tau (2, nb) ) & + (g (3, ng) + q (3) ) * (tau (3, na) - tau (3, nb) ) ) facg = facq * zv (nta) * zv (ntb) * CMPLX(cos (argq), sin (argq) ,kind=DP) do icart = 1, 3 nu_i = 3 * (na - 1) + icart do jcart = 1, 3 nu_j = 3 * (nb - 1) + jcart dy1 (nu_i, nu_j) = dy1 (nu_i, nu_j) + facg * (q (icart) + & g (icart, ng) ) * (q (jcart) + g (jcart, ng) ) enddo enddo enddo enddo ! ! the second term ! gt2 = gg (ng) * tpiba2 if (abs (gt2) > 1.d-8) then fac = - e2 * fpi * tpiba2 / omega * exp ( - gt2 / alpha / 4.d0) / gt2 else fac = 0.d0 endif do na = 1, nat nta = ityp (na) fnat = (0.d0, 0.d0) do nb = 1, nat ntb = ityp (nb) arg = tpi * ( (g (1, ng) ) * (tau (1, na) - tau (1, nb) ) + & (g (2, ng) ) * (tau (2, na) - tau (2, nb) ) + & (g (3, ng) ) * (tau (3, na) - tau (3, nb) ) ) facg = fac * zv (nta) * zv (ntb) * CMPLX(cos (arg), 0.d0,kind=DP) fnat = fnat + facg enddo do icart = 1, 3 nu_i = 3 * (na - 1) + icart do jcart = 1, 3 nu_j = 3 * (na - 1) + jcart dy2 (nu_i, nu_j) = dy2 (nu_i, nu_j) + fnat * g (icart, ng) & * g (jcart, ng) enddo enddo enddo enddo do nu_i = 1, nmodes do nu_j = 1, nmodes dy3 (nu_i, nu_j) = dy3 (nu_i, nu_j) + dy1 (nu_i, nu_j) - & dy2 (nu_i, nu_j) enddo enddo ! ! Then there is also a part in real space which is computed here. #ifdef __MPI ! ... only by the node that contains G=0 ! if (gg (1) > 1.d-8) goto 100 #endif ! rmax = 5.d0 / sqrt (alpha) / alat ! ! with this choice terms up to ZiZj*erfc(5) are counted (erfc(5)=2x10^-1 ! do na = 1, nat nta = ityp (na) do nb = 1, nat ntb = ityp (nb) do icart = 1, 3 dtau (icart) = tau (icart, na) - tau (icart, nb) enddo ! ! generates nearest-neighbors shells r(i)=R(i)-dtau(i) ! call rgen (dtau, rmax, mxr, at, bg, r, r2, nrm) do nr = 1, nrm rr = sqrt (r2 (nr) ) * alat ar = sqrt (alpha) * rr qrg = tpi * (q (1) * (r (1, nr) + dtau (1) ) + & q (2) * (r (2, nr) + dtau (2) ) + & q (3) * (r (3, nr) + dtau (3) ) ) d2f = (3.d0 * qe_erfc (ar) + sqrt (8.d0 / tpi) * ar * & (3.d0 + 2.d0 * ar**2) * exp ( - ar**2) ) / rr**5 df = ( - qe_erfc (ar) - sqrt (8.d0 / tpi) * ar * exp ( - ar**2) ) & / rr**3 do icart = 1, 3 na_icart = 3 * (na - 1) + icart nb_icart = 3 * (nb - 1) + icart do jcart = 1, 3 nb_jcart = 3 * (nb - 1) + jcart na_jcart = 3 * (na - 1) + jcart dy3 (na_icart, nb_jcart) = dy3 (na_icart, nb_jcart) + & e2 * zv (nta) * zv (ntb) * CMPLX(cos (qrg), sin (qrg),kind=DP)& * (d2f * alat * r (icart, nr) * alat * r (jcart, nr) ) dy3 (na_icart, na_jcart) = dy3 (na_icart, na_jcart) - & e2 * zv (nta) * zv (ntb) * (d2f * alat * r (icart, nr) *& alat * r (jcart, nr) ) enddo dy3 (na_icart, nb_icart) = dy3 (na_icart, nb_icart) + e2 * & zv (nta) * zv (ntb) * CMPLX(cos (qrg), sin (qrg) ,kind=DP) * df dy3 (na_icart, na_icart) = dy3 (na_icart, na_icart) - e2 * & zv (nta) * zv (ntb) * df enddo enddo enddo enddo #ifdef __MPI 100 continue call mp_sum ( dy3, intra_pool_comm ) #endif ! ! The dynamical matrix was computed in cartesian axis and now we put ! it on the basis of the modes ! do nu_i = 1, nmodes do nu_j = 1, nmodes work = (0.d0, 0.d0) do nb_jcart = 1, 3 * nat do na_icart = 1, 3 * nat work = work + CONJG(u (na_icart, nu_i) ) * & dy3 (na_icart, nb_jcart) * u (nb_jcart, nu_j) enddo enddo dyn (nu_i, nu_j) = dyn (nu_i, nu_j) - work enddo enddo ! call stop_clock ('d2ionq') return end subroutine d2ionq PHonon/PH/el_ph_collect.f900000644000700200004540000000356312053145632014711 0ustar marsamoscm! ! Copyright (C) 2007 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !---------------------------------------------------------------------------- SUBROUTINE el_ph_collect( el_ph_mat, el_ph_mat_collect, nksqtot, nksq ) !---------------------------------------------------------------------------- ! ! ... This routine collects the electron-phonon matrix elements. ! USE io_global, only : stdout USE kinds, ONLY : DP USE mp_global, ONLY : my_pool_id, npool, kunit USE mp_global, ONLY : inter_pool_comm, intra_pool_comm USE mp, ONLY : mp_sum USE ions_base, ONLY : nat USE wvfct, ONLY : nbnd ! IMPLICIT NONE ! INTEGER :: nksqtot, nksq ! total number of k-points ! number of k-points per pool COMPLEX (DP) :: el_ph_mat(nbnd,nbnd,nksq,3*nat) COMPLEX (DP) :: el_ph_mat_collect(nbnd,nbnd,nksqtot,3*nat) ! electron-phonon matrix elements ! collected electron-phonon matrix elements ! #if defined (__MPI) ! INTEGER :: nbase, rest, nks1 ! el_ph_mat_collect=(0.0_DP, 0.0_DP) ! nks1 = ( nksqtot / npool ) ! rest = ( nksqtot - nks1 * npool ) ! IF ( ( my_pool_id + 1 ) <= rest ) nks1 = nks1 + 1 ! IF (nks1.ne.nksq) & call errore('el_ph_collect','problems with nks1',1) ! ! ... calculates nbase = the position in the list of the first point that ! ... belong to this npool - 1 ! nbase = nksq * my_pool_id ! IF ( ( my_pool_id + 1 ) > rest ) nbase = nbase + rest ! ! copy the original points in the correct position of the list ! el_ph_mat_collect(:,:,nbase+1:nbase+nksq,:) = el_ph_mat(:,:,1:nksq,:) ! CALL mp_sum( el_ph_mat_collect, inter_pool_comm ) ! #endif ! RETURN ! END SUBROUTINE el_ph_collect PHonon/PH/init_representations.f900000644000700200004540000001035612053145632016363 0ustar marsamoscm! ! Copyright (C) 2009 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine init_representations() !----------------------------------------------------------------------- ! ! This subroutine initializes the modes of all irreducible representations ! for all q points. It writes the file data-file.#q.x. It is used by ! unrecovered phonon runs. ! ! USE kinds, ONLY : DP USE ions_base, ONLY : tau, nat, ntyp => nsp, ityp, amass USE cell_base, ONLY : at, bg USE symm_base, ONLY : nrot, nsym, sr, ftau, irt, t_rev, time_reversal, & sname, invs, s USE control_ph, ONLY : rec_code, search_sym, lgamma, & where_rec, current_iq, u_from_file USE modes, ONLY : u, npertx, npert, gi, gimq, nirr, & t, tmq, irotmq, minus_q, invsymq, & nsymq, nmodes, rtau, name_rap_mode, num_rap_mode USE qpoint, ONLY : xq USE disp, ONLY : x_q, nqs, nsymq_iq, rep_iq, npert_iq USE noncollin_module, ONLY : noncolin USE spin_orb, ONLY : domag USE ph_restart, ONLY : ph_writefile USE control_flags, ONLY : modenum, noinv USE mp, ONLY : mp_bcast USE mp_global, ONLY : root, world_comm implicit none real(DP) :: sr_is(3,3,48) integer :: ir, isym, jsym, & mu, nu, irr, na, it, nt, is, js, nsym_is, iq ! counters logical :: sym (48), magnetic_sym, is_symmorphic, save_search_sym ! the symmetry operations integer :: ierr call start_clock ('init_rep') allocate (rtau ( 3, 48, nat)) allocate (u ( 3 * nat, 3 * nat)) allocate (name_rap_mode( 3 * nat)) allocate (num_rap_mode( 3 * nat)) allocate (npert ( 3 * nat)) name_rap_mode=' ' u_from_file=.FALSE. magnetic_sym = noncolin .AND. domag time_reversal = .NOT. noinv .AND. .NOT. magnetic_sym ! ! allocate and calculate rtau, the rotated position of each atom ! nmodes = 3 * nat minus_q = (modenum .eq. 0) ! if minus_q=.t. set_irr will search for Sq=-q+G symmetry. ! On output minus_q=.t. if such a symmetry has been found ! TEMP: set_irr_* should not find again the small group of q ! save_search_sym= search_sym ! DO iq=1, nqs xq(1:3) = x_q(1:3,iq) lgamma = ( xq(1) == 0.D0 .AND. xq(2) == 0.D0 .AND. xq(3) == 0.D0 ) ! ! search for the small group of q ! CALL set_small_group_of_q(nsymq,invsymq,minus_q) ! ! calculate rtau with the new symmetry order ! CALL sgam_ph_new (at, bg, nsym, s, irt, tau, rtau, nat) ! ! and calculate the vectors G associated to the symmetry Sq = q + G ! if minus_q is true calculate also irotmq and the G associated to Sq=-q+G ! CALL set_giq (xq,s,nsymq,nsym,irotmq,minus_q,gi,gimq) is_symmorphic=.NOT.(ANY(ftau(:,1:nsymq) /= 0)) search_sym=save_search_sym IF (.NOT.is_symmorphic) THEN DO isym=1,nsymq search_sym=( search_sym.and.(abs(gi(1,isym))<1.d-8).and. & (abs(gi(2,isym))<1.d-8).and. & (abs(gi(3,isym))<1.d-8) ) END DO END IF num_rap_mode=-1 IF (search_sym) CALL prepare_sym_analysis(nsymq,sr,t_rev,magnetic_sym) CALL find_irrep() ! ! Only the modes calculated by node zero are sent to all images ! CALL mp_bcast (u, root, world_comm) CALL mp_bcast (nsymq, root, world_comm) CALL mp_bcast (npert, root, world_comm) CALL mp_bcast (nirr, root, world_comm) CALL mp_bcast (name_rap_mode, root, world_comm) CALL mp_bcast (num_rap_mode, root, world_comm) nsymq_iq(iq) = nsymq rep_iq(iq) = nirr DO irr=1, nirr npert_iq(irr,iq)=npert(irr) ENDDO current_iq=iq where_rec='init_rep..' rec_code=-50 CALL ph_writefile('data',0) CALL deallocate_pert() ENDDO u_from_file=.TRUE. DEALLOCATE (rtau) DEALLOCATE (u) DEALLOCATE (num_rap_mode) DEALLOCATE (name_rap_mode) DEALLOCATE (npert) CALL stop_clock ('init_rep') RETURN END SUBROUTINE init_representations PHonon/PH/dgradcorr.f900000644000700200004540000002671512053145632014070 0ustar marsamoscm! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !-------------------------------------------------------------------- subroutine dgradcorr (rho, grho, dvxc_rr, dvxc_sr, dvxc_ss, & dvxc_s, xq, drho, nrxx, nspin, nspin0, nl, ngm, g, alat, dvxc) ! =================== !-------------------------------------------------------------------- ! Add Gradient Correction contribution to dvxc ! LSDA is allowed. ADC (September 1999) ! noncollinear is allowed. ADC (June 2007) ! USE kinds, ONLY : DP USE gc_ph, ONLY : gmag, vsgga, segni USE noncollin_module, ONLY : noncolin USE spin_orb, ONLY : domag implicit none ! integer :: nrxx, ngm, nl (ngm), & nspin, nspin0 real(DP) :: rho (nrxx, nspin), grho (3, nrxx, nspin0), & dvxc_rr(nrxx, nspin0, nspin0), dvxc_sr (nrxx, nspin0, nspin0), & dvxc_ss (nrxx,nspin0, nspin0), dvxc_s (nrxx, nspin0, nspin0),& g (3, ngm), xq(3), alat complex(DP) :: drho (nrxx, nspin), dvxc (nrxx, nspin) real(DP), parameter :: epsr = 1.0d-6, epsg = 1.0d-10 real(DP) :: grho2, seg, seg0, amag complex(DP) :: s1, fact, term complex(DP) :: a (2, 2, 2), b (2, 2, 2, 2), c (2, 2, 2), & ps (2, 2), ps1 (3, 2, 2), ps2 (3, 2, 2, 2) complex(DP), allocatable :: gdrho (:,:,:), h (:,:,:), dh (:) complex(DP), allocatable :: gdmag (:,:,:), dvxcsave(:,:), vgg(:,:) complex(DP), allocatable :: drhoout(:,:) real(DP), allocatable :: rhoout(:,:) integer :: k, ipol, jpol, is, js, ks, ls ! write(6,*) 'enter dgradcor' ! do k=2,2 ! write(6,'(3f20.5)') rho(k,1), drho(k,1), dvxc(k,1) ! enddo if (noncolin.and.domag) then allocate (gdmag(3, nrxx, nspin)) allocate (dvxcsave(nrxx, nspin)) allocate (vgg(nrxx, nspin0)) dvxcsave=dvxc dvxc=(0.0_dp,0.0_dp) endif allocate (rhoout( nrxx, nspin0)) allocate (drhoout( nrxx, nspin0)) allocate (gdrho( 3, nrxx, nspin0)) allocate (h( 3, nrxx, nspin0)) allocate (dh( nrxx)) h (:, :, :) = (0.d0, 0.d0) if (noncolin.and.domag) then do is = 1, nspin call qgradient (xq, nrxx, & drho (1, is), ngm, g, nl, alat, gdmag (1, 1, is) ) enddo DO is=1,nspin0 IF (is==1) seg0=0.5_dp IF (is==2) seg0=-0.5_dp rhoout(:,is) = 0.5_dp*rho(:,1) drhoout(:,is) = 0.5_dp*drho(:,1) DO ipol=1,3 gdrho(ipol,:,is) = 0.5_dp*gdmag(ipol,:,1) ENDDO DO k=1,nrxx seg=seg0*segni(k) amag=sqrt(rho(k,2)**2+rho(k,3)**2+rho(k,4)**2) IF (amag>1.d-12) THEN rhoout(k,is) = rhoout(k,is)+seg*amag DO jpol=2,4 drhoout(k,is) = drhoout(k,is)+seg*rho(k,jpol)* & drho(k,jpol)/amag END DO DO ipol=1,3 fact=(0.0_dp,0.0_dp) DO jpol=2,4 fact=fact+rho(k,jpol)*drho(k,jpol) END DO DO jpol=2,4 gdrho(ipol,k,is) = gdrho(ipol,k,is)+ seg*( & drho(k,jpol)*gmag(ipol,k,jpol)+ & rho(k,jpol)*gdmag(ipol,k,jpol))/amag & -seg*(rho(k,jpol)*gmag(ipol,k,jpol)*fact)/amag**3 END DO END DO END IF END DO END DO ELSE DO is = 1, nspin0 CALL qgradient (xq, nrxx, & drho (1, is), ngm, g, nl, alat, gdrho (1, 1, is) ) rhoout(:,is)=rho(:,is) drhoout(:,is)=drho(:,is) ENDDO ENDIF ! write(6,*) 'rhoout,gdrho' ! do k=2,2 ! write(6,'(3f20.5)') rhoout(k,1), drhoout(k,1), grho(3,k,1), gdrho(3,k,1) ! write(6,'(3f20.5)') rhoout(k,2), drhoout(k,2), grho(3,k,2), gdrho(3,k,2) ! enddo ! write(6,*) 'done rhoout,gdrho' do k = 1, nrxx grho2 = grho(1, k, 1)**2 + grho(2, k, 1)**2 + grho(3, k, 1)**2 if (nspin == 1) then ! ! LDA case ! if (abs (rho (k, 1) ) > epsr .and. grho2 > epsg) then s1 = grho (1, k, 1) * gdrho (1, k, 1) + & grho (2, k, 1) * gdrho (2, k, 1) + & grho (3, k, 1) * gdrho (3, k, 1) ! ! linear variation of the first term ! dvxc (k, 1) = dvxc (k, 1) + dvxc_rr (k, 1, 1) * drho (k, 1) & + dvxc_sr (k, 1, 1) * s1 do ipol = 1, 3 h (ipol, k, 1) = (dvxc_sr(k, 1, 1) * drho(k, 1) + & dvxc_ss(k, 1, 1) * s1 )*grho(ipol, k, 1) + & dvxc_s (k, 1, 1) * gdrho (ipol, k, 1) enddo else do ipol = 1, 3 h (ipol, k, 1) = (0.d0, 0.d0) enddo endif else ! ! LSDA case ! ps (:,:) = (0.d0, 0.d0) do is = 1, nspin0 do js = 1, nspin0 do ipol = 1, 3 ps1(ipol, is, js) = drhoout (k, is) * grho (ipol, k, js) ps(is, js) = ps(is, js) + grho(ipol,k,is)*gdrho(ipol,k,js) enddo do ks = 1, nspin0 if (is == js .and. js == ks) then a (is, js, ks) = dvxc_sr (k, is, is) c (is, js, ks) = dvxc_sr (k, is, is) else if (is == 1) then a (is, js, ks) = dvxc_sr (k, 1, 2) else a (is, js, ks) = dvxc_sr (k, 2, 1) endif if (js == 1) then c (is, js, ks) = dvxc_sr (k, 1, 2) else c (is, js, ks) = dvxc_sr (k, 2, 1) endif endif do ipol = 1, 3 ps2 (ipol, is, js, ks) = ps (is, js) * grho (ipol, k, ks) enddo do ls = 1, nspin0 if (is == js .and. js == ks .and. ks == ls) then b (is, js, ks, ls) = dvxc_ss (k, is, is) else if (is == 1) then b (is, js, ks, ls) = dvxc_ss (k, 1, 2) else b (is, js, ks, ls) = dvxc_ss (k, 2, 1) endif endif enddo enddo enddo enddo do is = 1, nspin0 do js = 1, nspin0 dvxc (k, is) = dvxc (k, is) + dvxc_rr (k,is,js)*drhoout(k, js) do ipol = 1, 3 h (ipol, k, is) = h (ipol, k, is) + & dvxc_s (k, is, js) * gdrho(ipol, k, js) enddo do ks = 1, nspin0 dvxc (k, is) = dvxc (k, is) + a (is, js, ks) * ps (js, ks) do ipol = 1, 3 h (ipol, k, is) = h (ipol, k, is) + & c (is, js, ks) * ps1 (ipol, js, ks) enddo do ls = 1, nspin0 do ipol = 1, 3 h (ipol, k, is) = h (ipol, k, is) + & b (is, js, ks, ls) * ps2 (ipol, js, ks, ls) enddo enddo enddo enddo enddo endif enddo ! linear variation of the second term do is = 1, nspin0 call qgrad_dot (xq, nrxx, h (1, 1, is), ngm, g, nl, alat, dh) do k = 1, nrxx dvxc (k, is) = dvxc (k, is) - dh (k) enddo enddo IF (noncolin.AND.domag) THEN DO is=1,nspin0 vgg(:,is)=dvxc(:,is) ENDDO dvxc=dvxcsave DO k=1,nrxx dvxc(k,1)=dvxc(k,1)+0.5d0*(vgg(k,1)+vgg(k,2)) amag=sqrt(rho(k,2)**2+rho(k,3)**2+rho(k,4)**2) IF (amag.GT.1.d-12) THEN DO is=2,4 term=(0.0_dp,0.0_dp) DO jpol=2,4 term=term+rho(k,jpol)*drho(k,jpol) ENDDO term=term*rho(k,is)/amag**2 dvxc(k,is)=dvxc(k,is)+0.5d0*segni(k)*((vgg(k,1)-vgg(k,2)) & *rho(k,is)+vsgga(k)*(drho(k,is)-term))/amag ENDDO ENDIF ENDDO ENDIF ! do k=2,2 ! write(6,'(3f20.5)') rho(k,1), drho(k,1), dvxc(k,1) ! enddo ! write(6,*) 'exit dgradcor' deallocate (dh) deallocate (h) deallocate (gdrho) deallocate (rhoout) deallocate (drhoout) if (noncolin.and.domag) then deallocate (gdmag) deallocate (dvxcsave) deallocate (vgg) endif return end subroutine dgradcorr ! !-------------------------------------------------------------------- subroutine qgradient (xq, nrxx, a, ngm, g, nl, alat, ga) !-------------------------------------------------------------------- ! Calculates ga = \grad a in R-space (a is also in R-space) use control_flags, ONLY : gamma_only USE fft_base, ONLY: dfftp USE fft_interfaces, ONLY: fwfft, invfft USE gvect, ONLY : nlm !gamma_only is disregarded for phonon calculations USE kinds, only : DP USE constants, ONLY: tpi implicit none integer :: nrxx, ngm, nl (ngm) complex(DP) :: a (nrxx), ga (3, nrxx) real(DP) :: g (3, ngm), alat, xq (3) integer :: n, ipol real(DP) :: tpiba complex(DP), allocatable :: aux (:), gaux (:) allocate (gaux( nrxx)) allocate (aux ( nrxx)) tpiba = tpi / alat ! bring a(r) to G-space, a(G) ... aux (:) = a(:) CALL fwfft ('Dense', aux, dfftp) ! multiply by i(q+G) to get (\grad_ipol a)(q+G) ... do ipol = 1, 3 gaux (:) = (0.d0, 0.d0) do n = 1, ngm gaux(nl(n)) = CMPLX(0.d0, xq (ipol) + g (ipol, n),kind=DP) * aux (nl(n)) if (gamma_only) gaux( nlm(n) ) = conjg( gaux( nl(n) ) ) enddo ! bring back to R-space, (\grad_ipol a)(r) ... CALL invfft ('Dense', gaux, dfftp) ! ...and add the factor 2\pi/a missing in the definition of q+G do n = 1, nrxx ga (ipol, n) = gaux (n) * tpiba enddo enddo deallocate (aux) deallocate (gaux) return end subroutine qgradient !-------------------------------------------------------------------- subroutine qgrad_dot (xq, nrxx, a, ngm, g, nl, alat, da) !-------------------------------------------------------------------- ! Calculates da = \sum_i \grad_i a_i in R-space use control_flags, only : gamma_only USE fft_base, ONLY: dfftp USE fft_interfaces, ONLY: fwfft, invfft USE gvect, ONLY : nlm !gamma_only is disregarded for phonon calculations USE kinds, only : DP USE constants, ONLY: tpi implicit none integer :: nrxx, ngm, nl (ngm) complex(DP) :: a (3, nrxx), da (nrxx) real(DP) :: xq (3), g (3, ngm), alat integer :: n, ipol real(DP) :: tpiba complex(DP), allocatable :: aux (:) allocate (aux (nrxx)) tpiba = tpi / alat da(:) = (0.d0, 0.d0) do ipol = 1, 3 ! copy a(ipol,r) to a complex array... do n = 1, nrxx aux (n) = a (ipol, n) enddo ! bring a(ipol,r) to G-space, a(G) ... CALL fwfft ('Dense', aux, dfftp) ! multiply by i(q+G) to get (\grad_ipol a)(q+G) ... do n = 1, ngm da (nl(n)) = da (nl(n)) + & CMPLX(0.d0, xq (ipol) + g (ipol, n),kind=DP) * aux(nl(n)) enddo enddo if (gamma_only) then ! do n = 1, ngm ! da( nlm(n) ) = conjg( da( nl(n) ) ) ! end do ! end if ! bring back to R-space, (\grad_ipol a)(r) ... CALL invfft ('Dense', da, dfftp) ! ...add the factor 2\pi/a missing in the definition of q+G and sum da (:) = da (:) * tpiba deallocate (aux) return end subroutine qgrad_dot PHonon/PH/cft_wave.f900000644000700200004540000000400012053145632013676 0ustar marsamoscm! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine cft_wave (evc_g, evc_r, isw) !----------------------------------------------------------------------- ! ! Fourier-transformation of a wavefunction ! evc_g(npwx): the wavefunction in G space ! evc_r(nrxxs): the wavefunction in R space ("smooth" grid) ! isw =+1: input: evc_g ! output: evc_f = Fourier(evc_g) ! evc_g is transformed according to igk-indexes ! evc_r is set to zero at the beginning ! isw =-1: input: evc_r ! output: evc_g = evc_g + Fourier-1(evc_r) ! evc_r is transformed according to igkq indexes ! USE kinds, ONLY : DP USE wvfct, ONLY : npwx, npw, igk USE fft_base, ONLY: dffts USE fft_interfaces, ONLY: fwfft, invfft USE gvecs, ONLY : nls use noncollin_module, ONLY : noncolin, npol use qpoint, ONLY : npwq, igkq implicit none integer :: isw complex(DP) :: evc_g (npwx*npol), evc_r (dffts%nnr,npol) integer :: ig if (isw.eq.1) then evc_r = (0.d0, 0.d0) do ig = 1, npw evc_r (nls (igk (ig) ),1 ) = evc_g (ig) enddo CALL invfft ('Wave', evc_r(:,1), dffts) IF (noncolin) THEN DO ig = 1, npw evc_r (nls(igk(ig)),2) = evc_g (ig+npwx) ENDDO CALL invfft ('Wave', evc_r(:,2), dffts) ENDIF else if(isw.eq.-1) then CALL fwfft ('Wave', evc_r(:,1), dffts) do ig = 1, npwq evc_g (ig) = evc_g (ig) + evc_r (nls (igkq (ig) ), 1 ) enddo IF (noncolin) THEN CALL fwfft ('Wave', evc_r(:,2), dffts) DO ig = 1, npwq evc_g (ig+npwx) = evc_g (ig+npwx) + evc_r (nls(igkq(ig)),2) ENDDO ENDIF else call errore (' cft_wave',' Wrong switch',1) endif return end subroutine cft_wave PHonon/PH/compute_drhous.f900000644000700200004540000000736712053145632015163 0ustar marsamoscm! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine compute_drhous (drhous, dbecsum, wgg, becq, alpq) !----------------------------------------------------------------------- ! ! This routine computes the part of the change of the charge density ! which is due to the orthogonalization constraint on wavefunctions ! ! USE kinds, ONLY : DP USE ions_base, ONLY : nat USE wavefunctions_module, ONLY: evc USE io_files, ONLY : iunigk USE uspp, ONLY : okvan, nkb, vkb USE uspp_param, ONLY : nhm USE lsda_mod, ONLY : lsda, nspin, current_spin, isk USE klist, ONLY : xk, wk USE fft_base, ONLY: dffts, dfftp USE fft_interfaces, ONLY: invfft USE gvecs, ONLY : nls USE wvfct, ONLY : npw, nbnd, igk USE qpoint, ONLY : nksq, igkq, npwq, ikks, ikqs USE eqv, ONLY : evq USE units_ph, ONLY : iuwfc, lrwfc USE control_ph, ONLY : lgamma USE becmod, ONLY : bec_type implicit none ! ! the dummy variables ! complex(DP) :: dbecsum (nhm * (nhm + 1) / 2, nat, nspin, 3 * nat) & , drhous (dfftp%nnr, nspin, 3 * nat) !output:the derivative of becsum ! output: add the orthogonality term type (bec_type) :: becq(nksq), & ! (nkb, nbnd) alpq (3, nksq) ! input: the becp with psi_{k+q} ! input: the alphap with psi_{k+q} real(DP) :: wgg (nbnd, nbnd, nksq) ! input: the weights integer :: ipert, mode, ik, ikq, ikk, is, ig, nu_i, ibnd, ios ! counter on the pertubations ! counter on the modes ! counter on k points ! the point k+q ! record for wfcs at k point ! counter on spin ! counter on g vectors ! counter on modes ! counter on the bands ! integer variable for I/O control real(DP) :: weight ! the weight of the k point complex(DP), allocatable :: evcr (:,:) ! the wavefunctions in real space if (.not.okvan) return call start_clock ('com_drhous') allocate (evcr( dffts%nnr, nbnd)) ! drhous(:,:,:) = (0.d0, 0.d0) dbecsum (:,:,:,:) = (0.d0, 0.d0) if (nksq.gt.1) rewind (unit = iunigk) do ik = 1, nksq if (nksq.gt.1) then read (iunigk, err = 110, iostat = ios) npw, igk 110 call errore ('compute_drhous', 'reading igk', abs (ios) ) endif if (lgamma) npwq = npw ikk = ikks(ik) ikq = ikqs(ik) weight = wk (ikk) if (lsda) current_spin = isk (ikk) if (.not.lgamma.and.nksq.gt.1) then read (iunigk, err = 210, iostat = ios) npwq, igkq 210 call errore ('compute_drhous', 'reading igkq', abs (ios) ) endif ! ! For each k point we construct the beta functions ! call init_us_2 (npwq, igkq, xk (1, ikq), vkb) ! ! Read the wavefunctions at k and transform to real space ! call davcio (evc, lrwfc, iuwfc, ikk, - 1) evcr(:,:) = (0.d0, 0.d0) do ibnd = 1, nbnd do ig = 1, npw evcr (nls (igk (ig) ), ibnd) = evc (ig, ibnd) enddo CALL invfft ('Wave', evcr (:, ibnd), dffts) enddo ! ! Read the wavefunctions at k+q ! if (.not.lgamma.and.nksq.gt.1) call davcio (evq, lrwfc, iuwfc, ikq, -1) ! ! And compute the contribution of this k point to the change of ! the charge density ! do nu_i = 1, 3 * nat call incdrhous (drhous (1, current_spin, nu_i), weight, ik, & dbecsum (1, 1, current_spin, nu_i), evcr, wgg, becq, alpq, nu_i) enddo enddo deallocate(evcr) call stop_clock ('com_drhous') return end subroutine compute_drhous PHonon/PH/add_zstar_ue.f900000644000700200004540000000475412053145632014564 0ustar marsamoscm! ! Copyright (C) 2001-2012 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine add_zstar_ue (imode0, npe) !----------------------------------------------------------------------- ! add the contribution of the modes imode0+1 -> imode+npe ! to the effective charges Z(Us,E) (Us=scf,E=bare) ! ! trans =.true. is needed for this calculation to be meaningful ! USE kinds, only : DP USE klist, ONLY : xk, wk USE uspp, ONLY : vkb USE wvfct, ONLY : npwx, npw, igk USE wavefunctions_module, ONLY: evc USE noncollin_module, ONLY: noncolin USE io_files, ONLY: iunigk USE qpoint, ONLY: npwq, nksq USE eqv, ONLY: dpsi, dvpsi USE efield_mod, ONLY: zstarue0_rec USE control_ph, ONLY : nbnd_occ USE units_ph, ONLY : iudwf, lrdwf, iuwfc, lrwfc implicit none integer, intent(in) :: imode0, npe integer :: ibnd, jpol, ipert, nrec, mode, ik ! counter on bands ! counter on polarization ! counter on pertubations ! counter on records ! counter on modes ! counter on k points real(DP) :: weight complex(DP), external :: zdotc call start_clock('add_zstar_ue') zstarue0_rec=(0.0_DP,0.0_DP) if (nksq.gt.1) rewind (iunigk) do ik = 1, nksq if (nksq.gt.1) read (iunigk) npw, igk npwq = npw weight = wk (ik) if (nksq.gt.1) call davcio (evc, lrwfc, iuwfc, ik, - 1) call init_us_2 (npw, igk, xk (1, ik), vkb) do jpol = 1, 3 ! ! read/compute DeltaV*psi(bare) for electric field ! call dvpsi_e (ik, jpol) ! do ipert = 1, npe mode = imode0 + ipert nrec = (ipert - 1) * nksq + ik ! ! read dpsi(scf)/du for phonon mode # mode ! call davcio (dpsi, lrdwf, iudwf, nrec, -1) do ibnd = 1, nbnd_occ(ik) zstarue0_rec (mode, jpol) = zstarue0_rec (mode, jpol) - 2.d0 * weight * & zdotc (npw, dpsi (1, ibnd), 1, dvpsi (1, ibnd), 1) IF (noncolin) & zstarue0_rec(mode,jpol)=zstarue0_rec (mode, jpol) - 2.d0 * weight * & zdotc (npw, dpsi (1+npwx, ibnd), 1, dvpsi (1+npwx, ibnd), 1) enddo enddo enddo enddo call stop_clock('add_zstar_ue') return end subroutine add_zstar_ue PHonon/PH/addusdbec_nc.f900000644000700200004540000000645412053145632014515 0ustar marsamoscm! ! Copyright (C) 2007 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !---------------------------------------------------------------------- subroutine addusdbec_nc (ik, wgt, psi, dbecsum_nc) !---------------------------------------------------------------------- ! ! This routine adds to the dbecsum the term which correspond to this ! k point. After the accumulation the additional part of the charge ! is computed in addusddens. ! USE kinds, only : DP USE lsda_mod, ONLY : nspin USE ions_base, ONLY : nat, ityp, ntyp => nsp USE becmod, ONLY : calbec USE wvfct, only: npw, npwx, nbnd USE uspp, only: nkb, vkb, okvan USE noncollin_module, ONLY : noncolin, npol USE uspp_param, only: upf, nh, nhm USE qpoint, ONLY : npwq, ikks USE phus, ONLY : becp1 USE control_ph, ONLY : nbnd_occ ! USE mp_global, ONLY : intra_pool_comm ! implicit none ! ! the dummy variables ! complex(DP) :: dbecsum_nc (nhm,nhm,nat,nspin), psi(npwx*npol,nbnd) ! inp/out: the sum kv of bec * ! input : contains delta psi integer :: ik ! input: the k point real(DP) :: wgt ! input: the weight of this k point ! ! here the local variables ! integer :: na, nt, ih, jh, ibnd, ikk, ikb, jkb, startb, & lastb, ijkb0, is1, is2, ijs ! counter on atoms ! counter on atomic type ! counter on solid beta functions ! counter on solid beta functions ! counter on the bands ! the real k point ! counter on solid becp ! counter on solid becp ! composite index for dbecsum ! divide among processors the sum ! auxiliary variable for counting complex(DP), allocatable :: dbecq_nc(:,:,:) ! the change of becq if (.not.okvan) return call start_clock ('addusdbec_nc') allocate (dbecq_nc( nkb,npol, nbnd)) ikk = ikks(ik) ! ! First compute the product of psi and vkb ! call calbec (npwq, vkb, psi, dbecq_nc) ! ! And then we add the product to becsum ! ! Band parallelization: each processor takes care of its slice of bands ! call divide (intra_pool_comm, nbnd_occ (ikk), startb, lastb) ! ijkb0 = 0 do nt = 1, ntyp if (upf(nt)%tvanp ) then do na = 1, nat if (ityp (na) .eq.nt) then do ih = 1, nh (nt) ikb = ijkb0 + ih do jh = 1, nh (nt) jkb = ijkb0 + jh DO ibnd = startb, lastb ijs=0 DO is1=1,npol DO is2=1,npol ijs=ijs+1 dbecsum_nc(ih,jh,na,ijs)=dbecsum_nc(ih,jh,na,ijs)+& wgt*CONJG(becp1(ik)%nc(ikb,is1,ibnd)) & *dbecq_nc(jkb,is2,ibnd) ENDDO ENDDO ENDDO enddo enddo ijkb0 = ijkb0 + nh (nt) endif enddo else do na = 1, nat if (ityp (na) .eq.nt) ijkb0 = ijkb0 + nh (nt) enddo endif enddo ! deallocate (dbecq_nc) call stop_clock ('addusdbec_nc') return end subroutine addusdbec_nc PHonon/PH/addcore.f900000644000700200004540000000407712053145632013517 0ustar marsamoscm! ! Copyright (C) 2001-2007 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! subroutine addcore (mode, drhoc) ! ! This routine computes the change of the core charge ! when the atoms moves along the given mode ! ! USE kinds, only : DP use uspp_param, only: upf use ions_base, only: nat, ityp use cell_base, only: tpiba use fft_base, only: dfftp use fft_interfaces, only: invfft use gvect, only: ngm, nl, mill, eigts1, eigts2, eigts3, g use modes, only: u use qpoint, only: eigqts, xq use nlcc_ph, only: nlcc_any, drc implicit none ! ! The dummy variables ! integer, intent (IN) :: mode ! input: the mode complex(DP), intent(OUT) :: drhoc (dfftp%nnr) ! output: the change of the core charge ! ! Local variables ! integer :: nt, ig, mu, na complex(DP) :: fact, gu, gu0, u1, u2, u3, gtau ! ! if (.not.nlcc_any) return ! ! compute the derivative of the core charge along the given mode ! drhoc(:) = (0.d0, 0.d0) do na = 1, nat nt = ityp (na) if (upf(nt)%nlcc) then fact = tpiba * (0.d0, -1.d0) * eigqts (na) mu = 3 * (na - 1) if ( abs (u (mu + 1, mode) ) + & abs (u (mu + 2, mode) ) + & abs (u (mu + 3, mode) ) > 1.0d-12) then u1 = u (mu + 1, mode) u2 = u (mu + 2, mode) u3 = u (mu + 3, mode) gu0 = xq (1) * u1 + xq (2) * u2 + xq (3) * u3 do ig = 1, ngm gtau = eigts1 (mill (1,ig), na) * eigts2 (mill (2,ig), na) & * eigts3 (mill (3,ig), na) gu = gu0 + g (1, ig) * u1 + g (2, ig) * u2 + g (3, ig) & * u3 drhoc (nl (ig) ) = drhoc (nl (ig) ) + drc (ig, nt) * gu * & fact * gtau enddo endif endif enddo ! ! transform to real space ! CALL invfft ('Dense', drhoc, dfftp) ! return end subroutine addcore PHonon/PH/zstar_eu_us.f900000644000700200004540000002236512053145632014461 0ustar marsamoscm! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !-------------------------------------------------------------- subroutine zstar_eu_us !----------===========----------------------------------------- ! ! Calculates the additional part of the Born effective charges ! in the case of USPP ! ! USE kinds, ONLY : DP USE mp, ONLY : mp_sum USE mp_global, ONLY : inter_pool_comm, intra_pool_comm USE cell_base, ONLY : omega USE ions_base, ONLY : nat, ntyp => nsp, ityp USE klist, ONLY : xk, wk USE gvecs, ONLY : doublegrid USE fft_base, ONLY : dfftp, dffts USE lsda_mod, ONLY : nspin, current_spin, isk, lsda USE io_files, ONLY : iunigk USE uspp, ONLY : okvan, nkb, vkb USE wvfct, ONLY : nbnd, npw, npwx, igk USE paw_variables, ONLY : okpaw USE wavefunctions_module, ONLY : evc USE uspp_param, ONLY : upf, nhm, nh USE noncollin_module, ONLY : noncolin, npol, nspin_mag USE qpoint, ONLY : nksq, npwq USE control_ph, ONLY : nbnd_occ USE efield_mod, ONLY : zstareu0 USE eqv, ONLY : dvpsi, dpsi USE phus, ONLY : becsumort, int3, int3_paw USE modes, ONLY : u, npert, nirr USE nlcc_ph, ONLY : nlcc_any USE units_ph, ONLY : lrdwf, iucom, lrcom, lrebar, iuebar, lrdrhous, & iudrhous, iudwf, lrwfc, iuwfc USE mp_global, ONLY : nproc_pool ! implicit none integer :: ibnd, jbnd, ipol, jpol, imode0, irr, imode, nrec, mode integer :: ik, ig, ir, is, i, j, mu, ipert integer :: ih, jh, ijh integer :: iuhxc, lrhxc ! real(DP) :: weight, fact ! complex(DP), allocatable :: dbecsum(:,:,:,:), aux1 (:) COMPLEX(DP), ALLOCATABLE :: dbecsum_nc(:, :, :, :, :) ! the becsum with dpsi ! auxillary work space for fft complex(DP) , pointer :: & dvscf(:,:,:) complex(DP), allocatable :: pdsp(:,:) complex(DP), allocatable :: drhoscfh (:,:) complex(DP), allocatable :: dvkb (:,:,:) integer :: npe, irr1, imode1, na, nt #ifdef TIMINIG_ZSTAR_US call start_clock('zstar_eu_us') call start_clock('zstar_us_1') #endif ! auxiliary space for allocate (dvscf( dfftp%nnr , nspin, 3)) allocate (dbecsum( nhm*(nhm+1)/2, nat, nspin, 3)) if (noncolin) allocate (dbecsum_nc( nhm, nhm, nat, nspin, 3)) allocate (aux1( dffts%nnr)) allocate (pdsp(nbnd,nbnd)) ! ! Set the initial values to zero ! pdsp = (0.d0,0.d0) dvscf = (0.d0,0.d0) dbecsum = (0.d0,0.d0) if (noncolin) dbecsum_nc=(0.d0,0.d0) ! ! first we calculate the perturbed charge density and the perturbed ! Hartree and exchange and correlation potential , which we need later ! for the calculation of the Hartree and xc part ! if (nksq.gt.1) rewind (iunigk) do ik = 1, nksq if (nksq.gt.1) read (iunigk) npw, igk npwq = npw if (nksq.gt.1) call davcio (evc, lrwfc, iuwfc, ik, - 1) if (lsda) current_spin = isk (ik) call init_us_2 (npw, igk, xk(1,ik), vkb) weight = wk (ik) do jpol = 1, 3 nrec = (jpol - 1) * nksq + ik call davcio (dpsi, lrdwf, iudwf, nrec, - 1) if (noncolin) then call incdrhoscf_nc (dvscf(1,1,jpol),weight,ik, & dbecsum_nc(1,1,1,1,jpol), dpsi) else call incdrhoscf (dvscf(1,current_spin,jpol),weight,ik, & dbecsum(1,1,current_spin,jpol), dpsi) endif end do end do #ifdef __MPI IF (noncolin) THEN call mp_sum ( dbecsum_nc, intra_pool_comm ) ELSE call mp_sum ( dbecsum, intra_pool_comm ) END IF #endif #ifdef TIMINIG_ZSTAR_US call stop_clock('zstar_us_1') call start_clock('zstar_us_2') #endif if (doublegrid) then do is = 1, nspin do ipol = 1, 3 call cinterpolate(dvscf(1,is,ipol),dvscf(1,is,ipol), 1) end do end do end if IF (noncolin.and.okvan) CALL set_dbecsum_nc(dbecsum_nc, dbecsum, 3) call addusddense (dvscf, dbecsum) #ifdef __MPI call mp_sum ( dvscf, inter_pool_comm ) #endif #ifdef TIMINIG_ZSTAR_US call stop_clock('zstar_us_2') call start_clock('zstar_us_3') #endif if (nlcc_any) call addnlcc_zstar_eu_us (dvscf) do ipol = 1, 3 ! ! Instead of recalculating the perturbed charge density, ! it can also be read from file ! NB: Then the variable fildrho must be set ! ! call davcio_drho(dvscf(1,1,ipol),lrdrho,iudrho,ipol,-1) ! call dv_of_drho (0, dvscf (1, 1, ipol), .false.) enddo #ifdef __MPI call psyme (dvscf) #else call syme (dvscf) #endif #ifdef TIMINIG_ZSTAR_US call stop_clock('zstar_us_3') call start_clock('zstar_us_4') #endif ! ! Calculate the parts with the perturbed Hartree and exchange and correlation ! potenial ! imode0 = 0 allocate(drhoscfh(dfftp%nnr,nspin)) do irr = 1, nirr npe = npert(irr) do imode = 1, npe mode = imode0 + imode call davcio (drhoscfh, lrdrhous, iudrhous, mode, -1) do jpol = 1, 3 do is=1,nspin_mag zstareu0(jpol,mode) = zstareu0(jpol,mode) - & dot_product(dvscf(1:dfftp%nnr,is,jpol),drhoscfh(1:dfftp%nnr,is)) & * omega / DBLE(dfftp%nr1*dfftp%nr2*dfftp%nr3) end do end do end do imode0 = imode0 + npe end do deallocate (drhoscfh) #ifdef TIMINIG_ZSTAR_US call stop_clock('zstar_us_4') call start_clock('zstar_us_5') #endif ! ! Calculate the part with the position operator ! allocate (dvkb(npwx,nkb,3)) if (nksq.gt.1) rewind (iunigk) do ik = 1, nksq if (nksq.gt.1) read (iunigk) npw, igk npwq = npw weight = wk (ik) if (nksq.gt.1) call davcio (evc, lrwfc, iuwfc, ik, - 1) call init_us_2 (npw, igk, xk (1, ik), vkb) call dvkb3(ik, dvkb) imode0 = 0 do irr = 1, nirr do imode = 1, npert (irr) mode = imode+imode0 do jpol = 1, 3 dvpsi = (0.d0,0.d0) ! ! read the Commutator+add. terms ! nrec = (jpol - 1) * nksq + ik call davcio (dvpsi, lrebar, iuebar, nrec, - 1) ! pdsp = (0.d0,0.d0) call psidspsi (ik, u (1, mode), pdsp ) #ifdef __MPI call mp_sum( pdsp, intra_pool_comm ) #endif ! ! add the term of the double summation ! do ibnd = 1, nbnd_occ(ik) do jbnd = 1, nbnd_occ(ik) zstareu0(jpol,mode)=zstareu0(jpol, mode) + & weight * & dot_product(evc(1:npwx*npol,ibnd), & dvpsi(1:npwx*npol,jbnd))*pdsp(jbnd,ibnd) enddo enddo dvpsi = (0.d0,0.d0) dpsi = (0.d0,0.d0) ! ! For the last part, we read the commutator from disc, ! but this time we calculate ! dS/du P_c [H-eS]|psi> + (dK(r)/du - dS/du)r|psi> ! ! first we read P_c [H-eS]|psi> and store it in dpsi ! nrec = (jpol - 1) * nksq + ik call davcio (dpsi, lrcom, iucom, nrec, -1) ! ! Apply the matrix dS/du ! call add_for_charges(ik, u(1,mode)) ! ! Add (dK(r)/du - dS/du) r | psi> ! call add_dkmds(ik, u(1,mode), jpol, dvkb) ! ! And calculate finally the scalar product ! do ibnd = 1, nbnd_occ(ik) zstareu0(jpol,mode)=zstareu0(jpol, mode) - weight * & dot_product(evc(1:npwx*npol,ibnd),dvpsi(1:npwx*npol,ibnd)) enddo enddo enddo imode0 = imode0 + npert (irr) enddo enddo deallocate (dvkb) deallocate (pdsp) deallocate (dbecsum) if (noncolin) deallocate(dbecsum_nc) deallocate (dvscf) deallocate (aux1) fact=1.0_DP #ifdef __MPI fact=1.0_DP/nproc_pool #endif IF (okpaw) THEN imode0 = 0 do irr1 = 1, nirr do ipert = 1, npert (irr1) mode = imode0 + ipert do nt=1,ntyp if (upf(nt)%tpawp) then ijh=0 do ih=1,nh(nt) do jh=ih,nh(nt) ijh=ijh+1 do na=1,nat if (ityp(na)==nt) then do jpol = 1, 3 do is=1,nspin_mag zstareu0(jpol,mode)=zstareu0(jpol,mode) & -fact*int3_paw(ih,jh,jpol,na,is)* & becsumort(ijh,na,is,mode) enddo enddo endif enddo enddo enddo endif enddo enddo imode0 = imode0 + npert (irr1) enddo endif #ifdef TIMINIG_ZSTAR_US call stop_clock('zstar_us_5') call stop_clock('zstar_eu_us') #endif return end subroutine zstar_eu_us PHonon/PH/rigid.f900000644000700200004540000002650212053145632013211 0ustar marsamoscm! ! Copyright (C) 2001-2012 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine rgd_blk (nr1,nr2,nr3,nat,dyn,q,tau,epsil,zeu,bg,omega,sign) !----------------------------------------------------------------------- ! compute the rigid-ion (long-range) term for q ! The long-range term used here, to be added to or subtracted from the ! dynamical matrices, is exactly the same of the formula introduced in: ! X. Gonze et al, PRB 50. 13035 (1994) . Only the G-space term is ! implemented: the Ewald parameter alpha must be large enough to ! have negligible r-space contribution ! use kinds, only: dp use constants, only: pi, fpi, e2 implicit none integer :: nr1, nr2, nr3 ! FFT grid integer :: nat ! number of atoms complex(DP) :: dyn(3,3,nat,nat) ! dynamical matrix real(DP) & q(3), &! q-vector tau(3,nat), &! atomic positions epsil(3,3), &! dielectric constant tensor zeu(3,3,nat), &! effective charges tensor at(3,3), &! direct lattice basis vectors bg(3,3), &! reciprocal lattice basis vectors omega, &! unit cell volume sign ! sign=+/-1.0 ==> add/subtract rigid-ion term ! ! local variables ! real(DP):: geg ! integer :: na,nb, i,j, m1, m2, m3 integer :: nr1x, nr2x, nr3x real(DP) :: alph, fac,g1,g2,g3, facgd, arg, gmax real(DP) :: zag(3),zbg(3),zcg(3), fnat(3) complex(dp) :: facg ! ! alph is the Ewald parameter, geg is an estimate of G^2 ! such that the G-space sum is convergent for that alph ! very rough estimate: geg/4/alph > gmax = 14 ! (exp (-14) = 10^-6) ! gmax= 14.d0 alph= 1.0d0 geg = gmax*alph*4.0d0 ! Estimate of nr1x,nr2x,nr3x generating all vectors up to G^2 < geg ! Only for dimensions where periodicity is present, e.g. if nr1=1 ! and nr2=1, then the G-vectors run along nr3 only. ! (useful if system is in vacuum, e.g. 1D or 2D) ! if (nr1 == 1) then nr1x=0 else nr1x = int ( sqrt (geg) / & sqrt (bg (1, 1) **2 + bg (2, 1) **2 + bg (3, 1) **2) ) + 1 endif if (nr2 == 1) then nr2x=0 else nr2x = int ( sqrt (geg) / & sqrt (bg (1, 2) **2 + bg (2, 2) **2 + bg (3, 2) **2) ) + 1 endif if (nr3 == 1) then nr3x=0 else nr3x = int ( sqrt (geg) / & sqrt (bg (1, 3) **2 + bg (2, 3) **2 + bg (3, 3) **2) ) + 1 endif ! if (abs(sign) /= 1.0_DP) & call errore ('rgd_blk',' wrong value for sign ',1) ! fac = sign*e2*fpi/omega do m1 = -nr1x,nr1x do m2 = -nr2x,nr2x do m3 = -nr3x,nr3x ! g1 = m1*bg(1,1) + m2*bg(1,2) + m3*bg(1,3) g2 = m1*bg(2,1) + m2*bg(2,2) + m3*bg(2,3) g3 = m1*bg(3,1) + m2*bg(3,2) + m3*bg(3,3) ! geg = (g1*(epsil(1,1)*g1+epsil(1,2)*g2+epsil(1,3)*g3)+ & g2*(epsil(2,1)*g1+epsil(2,2)*g2+epsil(2,3)*g3)+ & g3*(epsil(3,1)*g1+epsil(3,2)*g2+epsil(3,3)*g3)) ! if (geg > 0.0_DP .and. geg/alph/4.0_DP < gmax ) then ! facgd = fac*exp(-geg/alph/4.0d0)/geg ! do na = 1,nat zag(:)=g1*zeu(1,:,na)+g2*zeu(2,:,na)+g3*zeu(3,:,na) fnat(:) = 0.d0 do nb = 1,nat arg = 2.d0*pi* (g1 * (tau(1,na)-tau(1,nb))+ & g2 * (tau(2,na)-tau(2,nb))+ & g3 * (tau(3,na)-tau(3,nb))) zcg(:) = g1*zeu(1,:,nb) + g2*zeu(2,:,nb) + g3*zeu(3,:,nb) fnat(:) = fnat(:) + zcg(:)*cos(arg) end do do j=1,3 do i=1,3 dyn(i,j,na,na) = dyn(i,j,na,na) - facgd * & zag(i) * fnat(j) end do end do end do end if ! g1 = g1 + q(1) g2 = g2 + q(2) g3 = g3 + q(3) ! geg = (g1*(epsil(1,1)*g1+epsil(1,2)*g2+epsil(1,3)*g3)+ & g2*(epsil(2,1)*g1+epsil(2,2)*g2+epsil(2,3)*g3)+ & g3*(epsil(3,1)*g1+epsil(3,2)*g2+epsil(3,3)*g3)) ! if (geg > 0.0_DP .and. geg/alph/4.0_DP < gmax ) then ! facgd = fac*exp(-geg/alph/4.0d0)/geg ! do nb = 1,nat zbg(:)=g1*zeu(1,:,nb)+g2*zeu(2,:,nb)+g3*zeu(3,:,nb) do na = 1,nat zag(:)=g1*zeu(1,:,na)+g2*zeu(2,:,na)+g3*zeu(3,:,na) arg = 2.d0*pi* (g1 * (tau(1,na)-tau(1,nb))+ & g2 * (tau(2,na)-tau(2,nb))+ & g3 * (tau(3,na)-tau(3,nb))) ! facg = facgd * CMPLX(cos(arg),sin(arg),kind=DP) do j=1,3 do i=1,3 dyn(i,j,na,nb) = dyn(i,j,na,nb) + facg * & zag(i) * zbg(j) end do end do end do end do end if end do end do end do ! return ! end subroutine rgd_blk ! !----------------------------------------------------------------------- subroutine nonanal(nat, nat_blk, itau_blk, epsil, q, zeu, omega, dyn ) !----------------------------------------------------------------------- ! add the nonanalytical term with macroscopic electric fields ! use kinds, only: dp use constants, only: pi, fpi, e2 implicit none integer, intent(in) :: nat, nat_blk, itau_blk(nat) ! nat: number of atoms in the cell (in the supercell in the case ! of a dyn.mat. constructed in the mass approximation) ! nat_blk: number of atoms in the original cell (the same as nat if ! we are not using the mass approximation to build a supercell) ! itau_blk(na): atom in the original cell corresponding to ! atom na in the supercell ! complex(DP), intent(inout) :: dyn(3,3,nat,nat) ! dynamical matrix real(DP), intent(in) :: q(3), &! polarization vector & epsil(3,3), &! dielectric constant tensor & zeu(3,3,nat_blk), &! effective charges tensor & omega ! unit cell volume ! ! local variables ! real(DP) zag(3),zbg(3), &! eff. charges times g-vector & qeq ! integer na,nb, &! counters on atoms & na_blk,nb_blk, &! as above for the original cell & i,j ! counters on cartesian coordinates ! qeq = (q(1)*(epsil(1,1)*q(1)+epsil(1,2)*q(2)+epsil(1,3)*q(3))+ & q(2)*(epsil(2,1)*q(1)+epsil(2,2)*q(2)+epsil(2,3)*q(3))+ & q(3)*(epsil(3,1)*q(1)+epsil(3,2)*q(2)+epsil(3,3)*q(3))) ! if (qeq < 1.d-8) then write(6,'(5x,"A direction for q was not specified:", & & "TO-LO splitting will be absent")') return end if ! do na = 1,nat na_blk = itau_blk(na) do nb = 1,nat nb_blk = itau_blk(nb) ! do i=1,3 ! zag(i) = q(1)*zeu(1,i,na_blk) + q(2)*zeu(2,i,na_blk) + & q(3)*zeu(3,i,na_blk) zbg(i) = q(1)*zeu(1,i,nb_blk) + q(2)*zeu(2,i,nb_blk) + & q(3)*zeu(3,i,nb_blk) end do ! do i = 1,3 do j = 1,3 dyn(i,j,na,nb) = dyn(i,j,na,nb)+ fpi*e2*zag(i)*zbg(j)/qeq/omega end do end do end do end do ! return end subroutine nonanal ! !----------------------------------------------------------------------- subroutine dyndiag (nat,ntyp,amass,ityp,dyn,w2,z) !----------------------------------------------------------------------- ! ! diagonalise the dynamical matrix ! On input: amass = masses, in amu ! On output: w2 = energies, z = displacements ! use kinds, only: dp use constants, only: amu_ry implicit none ! input integer nat, ntyp, ityp(nat) complex(DP) dyn(3,3,nat,nat) real(DP) amass(ntyp) ! output real(DP) w2(3*nat) complex(DP) z(3*nat,3*nat) ! local real(DP) diff, dif1, difrel integer nat3, na, nta, ntb, nb, ipol, jpol, i, j complex(DP), allocatable :: dyn2(:,:) ! ! fill the two-indices dynamical matrix ! nat3 = 3*nat allocate(dyn2 (nat3, nat3)) ! do na = 1,nat do nb = 1,nat do ipol = 1,3 do jpol = 1,3 dyn2((na-1)*3+ipol, (nb-1)*3+jpol) = dyn(ipol,jpol,na,nb) end do end do end do end do ! ! impose hermiticity ! diff = 0.d0 difrel=0.d0 do i = 1,nat3 dyn2(i,i) = CMPLX( DBLE(dyn2(i,i)),0.d0,kind=DP) do j = 1,i - 1 dif1 = abs(dyn2(i,j)-CONJG(dyn2(j,i))) if ( dif1 > diff .and. & max ( abs(dyn2(i,j)), abs(dyn2(j,i))) > 1.0d-6) then diff = dif1 difrel=diff / min ( abs(dyn2(i,j)), abs(dyn2(j,i))) end if dyn2(i,j) = 0.5d0* (dyn2(i,j)+CONJG(dyn2(j,i))) dyn2(j,i) = CONJG(dyn2(i,j)) end do end do if ( diff > 1.d-6 ) write (6,'(5x,"Max |d(i,j)-d*(j,i)| = ",f9.6,/,5x, & & "Max |d(i,j)-d*(j,i)|/|d(i,j)|: ",f8.4,"%")') diff, difrel*100 ! ! divide by the square root of masses ! do na = 1,nat nta = ityp(na) do nb = 1,nat ntb = ityp(nb) do ipol = 1,3 do jpol = 1,3 dyn2((na-1)*3+ipol, (nb-1)*3+jpol) = & dyn2((na-1)*3+ipol, (nb-1)*3+jpol) / & (amu_ry*sqrt(amass(nta)*amass(ntb))) end do end do end do end do ! ! diagonalisation ! call cdiagh2(nat3,dyn2,nat3,w2,z) ! deallocate(dyn2) ! ! displacements are eigenvectors divided by sqrt(amass) ! do i = 1,nat3 do na = 1,nat nta = ityp(na) do ipol = 1,3 z((na-1)*3+ipol,i) = z((na-1)*3+ipol,i)/ sqrt(amu_ry*amass(nta)) end do end do end do ! return end subroutine dyndiag ! !----------------------------------------------------------------------- subroutine cdiagh2 (n,h,ldh,e,v) !----------------------------------------------------------------------- ! ! calculates all the eigenvalues and eigenvectors of a complex ! hermitean matrix H . On output, the matrix is unchanged ! use kinds, only: dp implicit none ! ! on INPUT integer n, &! dimension of the matrix to be diagonalized & ldh ! leading dimension of h, as declared ! in the calling pgm unit complex(DP) h(ldh,n) ! matrix to be diagonalized ! ! on OUTPUT real(DP) e(n) ! eigenvalues complex(DP) v(ldh,n) ! eigenvectors (column-wise) ! ! LOCAL variables (LAPACK version) ! integer lwork, &! aux. var. & ILAENV, &! function which gives block size & nb, &! block size & info ! flag saying if the exec. of libr. routines was ok ! real(DP), allocatable:: rwork(:) complex(DP), allocatable:: work(:) ! ! check for the block size ! nb = ILAENV( 1, 'ZHETRD', 'U', n, -1, -1, -1 ) if (nb.lt.1) nb=max(1,n) if (nb.eq.1.or.nb.ge.n) then lwork=2*n-1 else lwork = (nb+1)*n endif ! ! allocate workspace ! call zcopy(n*ldh,h,1,v,1) allocate(work (lwork)) allocate(rwork (3*n-2)) call ZHEEV('V','U',n,v,ldh,e,work,lwork,rwork,info) call errore ('cdiagh2','info =/= 0',abs(info)) ! deallocate workspace deallocate(rwork) deallocate(work) ! return end subroutine cdiagh2 PHonon/PH/addusddense.f900000644000700200004540000000722412053145632014376 0ustar marsamoscm! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !---------------------------------------------------------------------- subroutine addusddense (drhoscf, dbecsum) !---------------------------------------------------------------------- ! ! This routine adds to the change of the charge and magnetization ! densities due to an electric field perturbation ! the part due to the US augmentation. ! It assumes that the array dbecsum has already accumulated the ! change of the becsum term. ! The expression implemented is given in Eq. B32 of PRB 64, 235118 ! (2001) with b=c=0. ! USE kinds, only : DP USE ions_base, ONLY : nat, ityp, ntyp => nsp use fft_base, only: dfftp use fft_interfaces, only: invfft USE gvect, ONLY : nl, g, gg, ngm, eigts1, eigts2, eigts3, mill USE uspp, ONLY: okvan USE uspp_param, ONLY: upf, lmaxq, nh, nhm USE noncollin_module, ONLY : nspin_mag USE qpoint, ONLY : eigqts implicit none ! ! the dummy variables ! ! input: if zero does not compute drho ! input: the number of perturbations complex(DP) :: drhoscf(dfftp%nnr,nspin_mag,3), & dbecsum(nhm*(nhm+1)/2,nat,nspin_mag,3) ! inp/out: change of the charge density ! input: sum over kv of bec ! ! here the local variables ! integer :: ig, na, nt, ih, jh, ipert, ijh, is ! counters real(DP), allocatable :: qmod(:), ylmk0(:,:) ! the modulus of q+G ! the spherical harmonics complex(DP) :: zsum complex(DP), allocatable :: sk (:), qg (:), qgm (:), aux (:,:,:) ! the structure factor ! work space if (.not.okvan) return call start_clock ('addusddense') allocate (aux( ngm, nspin_mag, 3)) allocate (sk ( ngm)) allocate (qg ( dfftp%nnr)) allocate (ylmk0(ngm , lmaxq * lmaxq)) allocate (qgm (ngm)) allocate (qmod (ngm)) ! ! And then we compute the additional charge in reciprocal space ! call ylmr2 (lmaxq * lmaxq, ngm, g, gg, ylmk0) do ig = 1, ngm qmod (ig) = sqrt (gg (ig) ) enddo aux (:,:,:) = (0.d0, 0.d0) do nt = 1, ntyp if (upf(nt)%tvanp ) then ijh = 0 do ih = 1, nh (nt) do jh = ih, nh (nt) call qvan2 (ngm, ih, jh, nt, qmod, qgm, ylmk0) ijh = ijh + 1 do na = 1, nat if (ityp (na) == nt) then ! ! calculate the structure factor ! do ig = 1, ngm sk(ig)=eigts1(mill(1,ig),na)*eigts2(mill(2,ig),na) & *eigts3(mill(3,ig),na)*eigqts(na)*qgm(ig) enddo ! ! And qgmq and becp and dbecq ! do is=1,nspin_mag do ipert = 1, 3 zsum = dbecsum (ijh, na, is,ipert) call zaxpy(ngm,zsum,sk,1,aux(1,is,ipert),1) enddo enddo endif enddo enddo enddo endif enddo ! ! convert aux to real space ! do is=1,nspin_mag do ipert = 1, 3 qg (:) = (0.d0, 0.d0) qg (nl (:) ) = aux (:, is, ipert) CALL invfft ('Dense', qg, dfftp) drhoscf(:,is,ipert) = drhoscf(:,is,ipert) + 2.d0*qg(:) enddo enddo deallocate (qmod) deallocate (qgm) deallocate (ylmk0) deallocate (qg) deallocate (sk) deallocate (aux) call stop_clock ('addusddense') return end subroutine addusddense PHonon/PH/star_q.f900000644000700200004540000000716512053145632013410 0ustar marsamoscm! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine star_q (xq, at, bg, nsym, s, invs, nq, sxq, isq, imq, verbosity ) !----------------------------------------------------------------------- ! generate the star of q vectors that are equivalent to the input one ! NB: input s(:,:,1:nsym) must contain all crystal symmetries, ! i.e. not those of the small-qroup of q only ! USE io_global, ONLY : stdout USE kinds, only : DP implicit none ! real(DP), parameter :: accep=1.e-5_dp integer, intent(in) :: nsym, s (3, 3, 48), invs(48) ! nsym matrices of symmetry operations ! invs: list of inverse operation indices real(DP), intent(in) :: xq (3), at (3, 3), bg (3, 3) ! xq: q vector ! at: direct lattice vectors ! bg: reciprocal lattice vectors ! integer, intent(out) :: nq, isq (48), imq ! nq : degeneracy of the star of q ! isq : index of q in the star for a given sym ! imq : index of -q in the star (0 if not present) real(DP), intent(out) :: sxq (3, 48) ! list of vectors in the star of q logical, intent(in) :: verbosity ! if true prints several messages. ! integer :: nsq (48), isym, ism1, iq, i ! number of symmetry ops. of bravais lattice ! counters on symmetry ops. ! index of inverse of isym ! counters real(DP) :: saq (3, 48), aq (3), raq (3), zero (3) ! auxiliary list of q (crystal coordinates) ! input q in crystal coordinates ! rotated q in crystal coordinates ! coordinates of fractionary translations ! a zero vector: used in eqvect logical, external :: eqvect ! function used to compare two vectors ! zero(:) = 0.d0 ! ! go to crystal coordinates ! do i = 1, 3 aq(i) = xq(1) * at(1,i) + xq(2) * at(2,i) + xq(3) * at(3,i) enddo ! ! create the list of rotated q ! do i = 1, 48 nsq (i) = 0 isq (i) = 0 enddo nq = 0 do isym = 1, nsym ism1 = invs (isym) do i = 1, 3 raq (i) = s (i, 1, ism1) * aq (1) & + s (i, 2, ism1) * aq (2) & + s (i, 3, ism1) * aq (3) enddo do i = 1, 3 sxq (i, 48) = bg (i, 1) * raq (1) & + bg (i, 2) * raq (2) & + bg (i, 3) * raq (3) enddo do iq = 1, nq if (eqvect (raq, saq (1, iq), zero, accep) ) then isq (isym) = iq nsq (iq) = nsq (iq) + 1 endif enddo if (isq (isym) == 0) then nq = nq + 1 nsq (nq) = 1 isq (isym) = nq saq(:,nq) = raq(:) do i = 1, 3 sxq (i, nq) = bg (i, 1) * saq (1, nq) & + bg (i, 2) * saq (2, nq) & + bg (i, 3) * saq (3, nq) enddo endif enddo ! ! set imq index if needed and check star degeneracy ! raq (:) = - aq(:) imq = 0 do iq = 1, nq if (eqvect (raq, saq (1, iq), zero, accep) ) imq = iq if (nsq(iq)*nq /= nsym) call errore ('star_q', 'wrong degeneracy', iq) enddo ! ! writes star of q ! IF (verbosity) THEN WRITE( stdout, * ) WRITE( stdout, '(5x,a,i4)') 'Number of q in the star = ', nq WRITE( stdout, '(5x,a)') 'List of q in the star:' WRITE( stdout, '(7x,i4,3f14.9)') (iq, (sxq(i,iq), i=1,3), iq=1,nq) if (imq == 0) then WRITE( stdout, '(5x,a)') 'In addition there is the -q list: ' WRITE( stdout, '(7x,i4,3f14.9)') (iq, (-sxq(i,iq), i=1,3), iq=1,nq) endif ENDIF return end subroutine star_q PHonon/PH/sym_def.f900000644000700200004540000000370412053145632013540 0ustar marsamoscm! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !--------------------------------------------------------------------- subroutine sym_def (def, irr) !--------------------------------------------------------------------- ! Symmetrizes the first order changes of the Fermi energies of an ! irreducible representation. These objects are defined complex because ! perturbations may be complex ! ! Used in the q=0 metallic case only. ! USE kinds, only : DP USE modes, ONLY : npert, minus_q, nsymq, t, tmq, npertx implicit none integer :: irr ! input: the representation under consideration complex(DP) :: def (npertx) ! inp/out: the fermi energy changes integer :: ipert, jpert, isym, irot ! counter on perturbations ! counter on perturbations ! counter on symmetries ! the rotation complex(DP) :: w_def (npertx) ! the fermi energy changes (work array) if (nsymq == 1 .and. (.not.minus_q) ) return ! ! first the symmetrization S(irotmq)*q = -q + Gi if necessary ! if (minus_q) then w_def = (0.d0, 0.d0) do ipert = 1, npert (irr) do jpert = 1, npert (irr) w_def (ipert) = w_def (ipert) + tmq (jpert, ipert, irr) & * def (jpert) enddo enddo do ipert = 1, npert (irr) def (ipert) = 0.5d0 * (def (ipert) + CONJG(w_def (ipert) ) ) enddo endif ! ! Here we symmetrize with respect to the small group of q ! w_def = (0.d0, 0.d0) do ipert = 1, npert (irr) do isym = 1, nsymq irot = isym do jpert = 1, npert (irr) w_def (ipert) = w_def (ipert) + t (jpert, ipert, irot, irr) & * def (jpert) enddo enddo enddo ! ! normalize and exit ! def = w_def / DBLE(nsymq) return end subroutine sym_def PHonon/PH/transform_alphasum_nc.f900000644000700200004540000000534512053145632016502 0ustar marsamoscm! ! Copyright (C) 2006 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !---------------------------------------------------------------------------- SUBROUTINE transform_alphasum_nc(alphasum_nc,na) !---------------------------------------------------------------------------- ! ! This routine multiply alphasum_nc by the identity and the Pauli ! matrices and saves it in alphasum to use it in the calculation of ! the change of the charge and of the magnetization. ! USE kinds, ONLY : DP USE ions_base, ONLY : nat, ntyp => nsp, ityp USE uspp_param, ONLY : nh, nhm USE noncollin_module, ONLY : npol USE spin_orb, ONLY : domag USE phus, ONLY : alphasum ! IMPLICIT NONE COMPLEX(DP) :: alphasum_nc(nhm*(nhm+1)/2,3,nat,npol,npol) INTEGER :: na ! ! ... local variables ! INTEGER :: ih, jh, ijh, np, ipol np=ityp(na) DO ipol=1,3 ijh=1 DO ih = 1, nh(np) alphasum(ijh,ipol,na,1)= alphasum(ijh,ipol,na,1)+ & alphasum_nc(ijh,ipol,na,1,1)+alphasum_nc(ijh,ipol,na,2,2) IF (domag) THEN alphasum(ijh,ipol,na,2)= alphasum(ijh,ipol,na,2)+ & alphasum_nc(ijh,ipol,na,1,2)+alphasum_nc(ijh,ipol,na,2,1) alphasum(ijh,ipol,na,3)= alphasum(ijh,ipol,na,3)+(0.d0,-1.d0)* & (alphasum_nc(ijh,ipol,na,1,2)-alphasum_nc(ijh,ipol,na,2,1)) alphasum(ijh,ipol,na,4)= alphasum(ijh,ipol,na,4)+ & alphasum_nc(ijh,ipol,na,1,1)-alphasum_nc(ijh,ipol,na,2,2) END IF ijh=ijh+1 DO jh = ih+1, nh(np) alphasum(ijh,ipol,na,1)= alphasum(ijh,ipol,na,1) + & (alphasum_nc(ijh,ipol,na,1,1)+alphasum_nc(ijh,ipol,na,2,2)) & + CONJG(alphasum_nc(ijh,ipol,na,1,1)+alphasum_nc(ijh,ipol,na,2,2)) IF (domag) THEN alphasum(ijh,ipol,na,2)= alphasum(ijh,ipol,na,2) + & alphasum_nc(ijh,ipol,na,1,2)+alphasum_nc(ijh,ipol,na,2,1) & + CONJG(alphasum_nc(ijh,ipol,na,2,1)+alphasum_nc(ijh,ipol,na,1,2)) alphasum(ijh,ipol,na,3)= alphasum(ijh,ipol,na,3) +(0.d0,-1.d0)* & (alphasum_nc(ijh,ipol,na,1,2)-alphasum_nc(ijh,ipol,na,2,1) & + CONJG(alphasum_nc(ijh,ipol,na,2,1)-alphasum_nc(ijh,ipol,na,1,2))) alphasum(ijh,ipol,na,4)= alphasum(ijh,ipol,na,4) + & (alphasum_nc(ijh,ipol,na,1,1)-alphasum_nc(ijh,ipol,na,2,2)) & + CONJG(alphasum_nc(ijh,ipol,na,1,1)-alphasum_nc(ijh,ipol,na,2,2)) END IF ijh=ijh+1 END DO END DO END DO RETURN END SUBROUTINE transform_alphasum_nc PHonon/PH/obsolete.f900000644000700200004540000017005212053145632013727 0ustar marsamoscm! ! Copyright (C) 2012 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! ! This file contains a series of obsolete routines that are here ! for compatibility. ! ! !----------------------------------------------------------------------- subroutine smallgq (xq, at, bg, s, nsym, irgq, nsymq, irotmq, & minus_q, gi, gimq) !----------------------------------------------------------------------- ! ! This routine selects, among the symmetry matrices of the point group ! of a crystal, the symmetry operations which leave q unchanged. ! Furthermore it checks if one of the matrices send q <-> -q+G. In ! this case minus_q is set true. ! ! Revised 2 Sept. 1995 by Andrea Dal Corso ! Modified 22 April 1997 by SdG: minus_q is sought also among sym.op. ! such that Sq=q+G (i.e. the case q=-q+G is dealt with). ! ! ! The dummy variables ! USE kinds, only : DP implicit none real(DP), parameter :: accep=1.e-5_dp real(DP) :: bg (3, 3), at (3, 3), xq (3), gi (3, 48), gimq (3) ! input: the reciprocal lattice vectors ! input: the direct lattice vectors ! input: the q point of the crystal ! output: the G associated to a symmetry:[S(irotq)*q - q] ! output: the G associated to: [S(irotmq)*q + q] integer :: s (3, 3, 48), irgq (48), irotmq, nsymq, nsym ! input: the symmetry matrices ! output: the symmetry of the small group ! output: op. symmetry: s_irotmq(q)=-q+G ! output: dimension of the small group of q ! input: dimension of the point group logical :: minus_q ! input: .t. if sym.ops. such that Sq=-q+G are searched for ! output: .t. if such a symmetry has been found real(DP) :: wrk (3), aq (3), raq (3), zero (3) ! additional space to compute gi and gimq ! q vector in crystal basis ! the rotated of the q vector ! the zero vector integer :: isym, ipol, jpol ! counter on symmetry operations ! counter on polarizations ! counter on polarizations logical :: look_for_minus_q, eqvect ! .t. if sym.ops. such that Sq=-q+G are searched for ! logical function, check if two vectors are equal ! ! Set to zero some variables and transform xq to the crystal basis ! look_for_minus_q = minus_q ! minus_q = .false. zero = 0.d0 gi = 0.d0 gimq = 0.d0 aq = xq call cryst_to_cart (1, aq, at, - 1) ! ! test all symmetries to see if the operation S sends q in q+G ... ! nsymq = 0 do isym = 1, nsym raq = 0.d0 do ipol = 1, 3 do jpol = 1, 3 raq (ipol) = raq (ipol) + DBLE (s (ipol, jpol, isym) ) * & aq (jpol) enddo enddo if (eqvect (raq, aq, zero, accep) ) then nsymq = nsymq + 1 irgq (nsymq) = isym do ipol = 1, 3 wrk (ipol) = raq (ipol) - aq (ipol) enddo call cryst_to_cart (1, wrk, bg, 1) gi (:, nsymq) = wrk (:) ! ! ... and in -q+G ! if (look_for_minus_q.and..not.minus_q) then raq (:) = - raq(:) if (eqvect (raq, aq, zero, accep) ) then minus_q = .true. irotmq = isym do ipol = 1, 3 wrk (ipol) = - raq (ipol) + aq (ipol) enddo call cryst_to_cart (1, wrk, bg, 1) gimq (:) = wrk (:) endif endif endif enddo ! ! if xq=(0,0,0) minus_q always apply with the identity operation ! if (xq (1) == 0.d0 .and. xq (2) == 0.d0 .and. xq (3) == 0.d0) then minus_q = .true. irotmq = 1 gimq = 0.d0 endif ! return end subroutine smallgq ! ! Copyright (C) 2001-2003 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !--------------------------------------------------------------------- subroutine set_irr (nat, at, bg, xq, s, sr, tau, ntyp, ityp, ftau, invs, nsym, & rtau, irt, irgq, nsymq, minus_q, irotmq, u, npert, & nirr, gi, gimq, iverbosity, u_from_file, eigen, search_sym,& nspin_mag, t_rev, amass, num_rap_mode, name_rap_mode) !--------------------------------------------------------------------- ! ! This subroutine computes a basis for all the irreducible ! representations of the small group of q, which are contained ! in the representation which has as basis the displacement vectors. ! This is achieved by building a random hermitean matrix, ! symmetrizing it and diagonalizing the result. The eigenvectors ! give a basis for the irreducible representations of the ! small group of q. ! ! Furthermore it computes: ! 1) the small group of q ! 2) the possible G vectors associated to every symmetry operation ! 3) the matrices which represent the small group of q on the ! pattern basis. ! ! Original routine was from C. Bungaro. ! Revised Oct. 1995 by Andrea Dal Corso. ! April 1997: parallel stuff added (SdG) ! USE io_global, ONLY : stdout USE kinds, only : DP USE constants, ONLY: tpi USE random_numbers, ONLY : randy USE rap_point_group, ONLY : name_rap #ifdef __MPI use mp, only: mp_bcast use io_global, only : ionode_id use mp_global, only : intra_image_comm #endif implicit none ! ! first the dummy variables ! integer :: nat, ntyp, nsym, s (3, 3, 48), invs (48), irt (48, nat), & iverbosity, npert (3 * nat), irgq (48), nsymq, irotmq, nirr, & ftau(3,48), nspin_mag, t_rev(48), ityp(nat), num_rap_mode(3*nat) ! input: the number of atoms ! input: the number of types of atoms ! input: the number of symmetries ! input: the symmetry matrices ! input: the inverse of each matrix ! input: the rotated of each atom ! input: write control ! output: the dimension of each representation ! output: the small group of q ! output: the order of the small group ! output: the symmetry sending q -> -q+ ! output: the number of irr. representation ! input: the fractionary translations ! input: the number of spin components ! input: the time reversal symmetry ! input: the type of each atom ! output: the number of the representation of each mode real(DP) :: xq (3), rtau (3, 48, nat), at (3, 3), bg (3, 3), & gi (3, 48), gimq (3), sr(3,3,48), tau(3,nat), amass(ntyp) ! input: the q point ! input: the R associated to each tau ! input: the direct lattice vectors ! input: the reciprocal lattice vectors ! output: [S(irotq)*q - q] ! output: [S(irotmq)*q + q] ! input: symmetry matrices in cartesian coordinates ! input: the atomic positions ! input: the mass of each atom (in amu) complex(DP) :: u(3*nat, 3*nat) ! output: the pattern vectors logical :: minus_q, u_from_file, search_sym ! output: if true one symmetry send q - ! input: if true the displacement patterns are not calculated here ! output: if true the symmetry of each mode has been calculated character(len=15) :: name_rap_mode( 3 * nat ) ! output: the name of the representation for each group of modes ! ! here the local variables ! integer :: na, nb, imode, jmode, ipert, jpert, nsymtot, imode0, & irr, ipol, jpol, isymq, irot, sna, isym ! counters and auxiliary variables integer :: info, mode_per_rap(12), count_rap(12), rap, init, pos, irap, & num_rap_aux( 3 * nat ) real(DP) :: eigen (3 * nat), modul, arg, eig(3*nat) ! the eigenvalues of dynamical matrix ! the modulus of the mode ! the argument of the phase complex(DP) :: wdyn (3, 3, nat, nat), phi (3 * nat, 3 * nat), & wrk_u (3, nat), wrk_ru (3, nat), fase ! the dynamical matrix ! the dynamical matrix with two indices ! pattern ! rotated pattern ! the phase factor logical :: lgamma, magnetic_sym ! if true gamma point ! ! Allocate the necessary quantities ! lgamma = (xq(1) == 0.d0 .and. xq(2) == 0.d0 .and. xq(3) == 0.d0) ! ! find the small group of q ! call smallgq (xq,at,bg,s,nsym,irgq,nsymq,irotmq,minus_q,gi,gimq) ! are there non-symmorphic operations? ! note that in input search_sym should be initialized to=.true. IF ( ANY ( ftau(:,1:nsymq) /= 0 ) ) THEN DO isym=1,nsymq search_sym=( search_sym.and.(abs(gi(1,irgq(isym)))<1.d-8).and. & (abs(gi(2,irgq(isym)))<1.d-8).and. & (abs(gi(3,irgq(isym)))<1.d-8) ) END DO END IF num_rap_mode=-1 IF (search_sym) THEN magnetic_sym=(nspin_mag==4) CALL prepare_sym_analysis(nsymq,sr,t_rev,magnetic_sym) ENDIF IF (.NOT. u_from_file) THEN ! ! then we generate a random hermitean matrix ! arg = randy(0) call random_matrix (irt,irgq,nsymq,minus_q,irotmq,nat,wdyn,lgamma) !call write_matrix('random matrix',wdyn,nat) ! ! symmetrize the random matrix with the little group of q ! call symdynph_gq (xq,wdyn,s,invs,rtau,irt,irgq,nsymq,nat,irotmq,minus_q) !call write_matrix('symmetrized matrix',wdyn,nat) ! ! Diagonalize the symmetrized random matrix. ! Transform the symmetrized matrix, currently in crystal coordinates, ! in cartesian coordinates. ! do na = 1, nat do nb = 1, nat call trntnsc( wdyn(1,1,na,nb), at, bg, 1 ) enddo enddo ! ! We copy the dynamical matrix in a bidimensional array ! do na = 1, nat do nb = 1, nat do ipol = 1, 3 imode = ipol + 3 * (na - 1) do jpol = 1, 3 jmode = jpol + 3 * (nb - 1) phi (imode, jmode) = wdyn (ipol, jpol, na, nb) enddo enddo enddo enddo ! ! Diagonalize ! call cdiagh (3 * nat, phi, 3 * nat, eigen, u) ! ! We adjust the phase of each mode in such a way that the first ! non zero element is real ! do imode = 1, 3 * nat do na = 1, 3 * nat modul = abs (u(na, imode) ) if (modul.gt.1d-9) then fase = u (na, imode) / modul goto 110 endif enddo call errore ('set_irr', 'one mode is zero', imode) 110 do na = 1, 3 * nat u (na, imode) = - u (na, imode) * CONJG(fase) enddo enddo ! ! We have here a test which writes eigenvectors and eigenvalues ! if (iverbosity.eq.1) then do imode=1,3*nat WRITE( stdout, '(2x,"autoval = ", e10.4)') eigen(imode) WRITE( stdout, '(2x,"Real(aut_vet)= ( ",6f10.5,")")') & ( DBLE(u(na,imode)), na=1,3*nat ) WRITE( stdout, '(2x,"Imm(aut_vet)= ( ",6f10.5,")")') & ( AIMAG(u(na,imode)), na=1,3*nat ) end do end if IF (search_sym) THEN CALL find_mode_sym (u, eigen, at, bg, tau, nat, nsymq, & sr, irt, xq, rtau, amass, ntyp, ityp, 0, lgamma, & .FALSE., nspin_mag, name_rap_mode, num_rap_mode ) ! ! Order the modes so that we first make all those that belong to the first ! representation, then the second ect. ! ! ! First count, for each irreducible representation, how many modes ! belong to that representation ! mode_per_rap=0 DO imode=1,3*nat mode_per_rap(num_rap_mode(imode))=mode_per_rap(num_rap_mode(imode))+1 ENDDO ! ! The position of each mode on the list is the following: ! The positions from 1 to nrap(1) contain the modes that transform according ! to the first representation. From nrap(1)+1 to nrap(1)+nrap(2) the ! mode that transform according to the second ecc. ! count_rap=1 DO imode=1,3*nat rap=num_rap_mode(imode) IF (rap>12) call errore('set_irr',& 'problem with the representation',1) init=0 DO irap=1,rap-1 init=init+mode_per_rap(irap) ENDDO pos=init+count_rap(rap) eig(pos)=eigen(imode) phi(:,pos)=u(:,imode) num_rap_aux(pos)=num_rap_mode(imode) count_rap(rap)=count_rap(rap)+1 ENDDO eigen=eig u=phi num_rap_mode=num_rap_aux ! Modes with accidentally degenerate eigenvalues, or with eigenvalues ! degenerate due to time reversal must be calculated together even if ! they belong to different irreducible representations. ! DO imode=1,3*nat-1 DO jmode = imode+1, 3*nat IF ((num_rap_mode(imode) /= num_rap_mode(jmode)).AND. & (ABS(eigen(imode) - eigen(jmode))/ & (ABS(eigen(imode)) + ABS (eigen (jmode) )) < 1.d-4) ) THEN eig(1)=eigen(jmode) phi(:,1)=u(:,jmode) num_rap_aux(1)=num_rap_mode(jmode) eigen(jmode)=eigen(imode+1) u(:,jmode)=u(:,imode+1) num_rap_mode(jmode)=num_rap_mode(imode+1) eigen(imode+1)=eig(1) u(:,imode+1)=phi(:,1) num_rap_mode(imode+1)=num_rap_aux(1) ENDIF ENDDO ENDDO ENDIF ! ! Here we count the irreducible representations and their dimensions do imode = 1, 3 * nat ! initialization npert (imode) = 0 enddo nirr = 1 npert (1) = 1 do imode = 2, 3 * nat if (abs (eigen (imode) - eigen (imode-1) ) / (abs (eigen (imode) ) & + abs (eigen (imode-1) ) ) .lt.1.d-4) then npert (nirr) = npert (nirr) + 1 else nirr = nirr + 1 npert (nirr) = 1 endif enddo IF (search_sym) THEN imode=1 DO irr=1,nirr name_rap_mode(irr)=name_rap(num_rap_mode(imode)) imode=imode+npert(irr) ENDDO ENDIF endif ! Note: the following lines are for testing purposes ! ! nirr = 1 ! npert(1)=1 ! do na=1,3*nat/2 ! u(na,1)=(0.d0,0.d0) ! u(na+3*nat/2,1)=(0.d0,0.d0) ! enddo ! u(1,1)=(-1.d0,0.d0) ! WRITE( stdout,'(" Setting mode for testing ")') ! do na=1,3*nat ! WRITE( stdout,*) u(na,1) ! enddo ! nsymq=1 ! minus_q=.false. #ifdef __MPI ! ! parallel stuff: first node broadcasts everything to all nodes ! 400 continue call mp_bcast (gi, ionode_id, intra_image_comm) call mp_bcast (gimq, ionode_id, intra_image_comm) call mp_bcast (u, ionode_id, intra_image_comm) call mp_bcast (nsymq, ionode_id, intra_image_comm) call mp_bcast (npert, ionode_id, intra_image_comm) call mp_bcast (nirr, ionode_id, intra_image_comm) call mp_bcast (irotmq, ionode_id, intra_image_comm) call mp_bcast (irgq, ionode_id, intra_image_comm) call mp_bcast (minus_q, ionode_id, intra_image_comm) call mp_bcast (num_rap_mode, ionode_id, intra_image_comm) call mp_bcast (name_rap_mode, ionode_id, intra_image_comm) #endif return end subroutine set_irr ! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !--------------------------------------------------------------------- subroutine set_irr_nosym (nat, at, bg, xq, s, invs, nsym, rtau, & irt, irgq, nsymq, minus_q, irotmq, t, tmq, npertx, u, & npert, nirr, gi, gimq, iverbosity) !--------------------------------------------------------------------- ! ! This routine substitute set_irr when there are no symmetries. ! The irreducible representations are all one dimensional and ! we set them to the displacement of a single atom in one direction ! USE kinds, only : DP implicit none ! ! first the dummy variables ! integer :: nat, nsym, s (3, 3, 48), invs (48), irt (48, nat), & iverbosity, npert (3 * nat), irgq (48), nsymq, irotmq, nirr, npertx ! input: the number of atoms ! input: the number of symmetries ! input: the symmetry matrices ! input: the inverse of each matrix ! input: the rotated of each atom ! input: write control ! output: the dimension of each represe ! output: the small group of q ! output: the order of the small group ! output: the symmetry sending q -> -q+ ! output: the number of irr. representa real(DP) :: xq (3), rtau (3, 48, nat), at (3, 3), bg (3, 3), & gi (3, 48), gimq (3) ! input: the q point ! input: the R associated to each tau ! input: the direct lattice vectors ! input: the reciprocal lattice vectors ! output: [S(irotq)*q - q] ! output: [S(irotmq)*q + q] complex(DP) :: u(3*nat, 3*nat), t(npertx, npertx, 48, 3*nat),& tmq (npertx, npertx, 3 * nat) ! output: the pattern vectors ! output: the symmetry matrices ! output: the matrice sending q -> -q+G logical :: minus_q ! output: if true one symmetry send q -> -q+G integer :: imode ! counter on modes ! ! set the information on the symmetry group ! call smallgq (xq,at,bg,s,nsym,irgq,nsymq,irotmq,minus_q,gi,gimq) ! ! set the modes ! u (:,:) = (0.d0, 0.d0) do imode = 1, 3 * nat u (imode, imode) = (1.d0, 0.d0) enddo nirr = 3 * nat do imode = 1, 3 * nat npert (imode) = 1 enddo ! ! And we compute the matrices which represent the symmetry transformat ! in the basis of the displacements ! t(:, :, :, :) = (0.d0, 0.d0) do imode = 1, 3 * nat t (1, 1, 1, imode) = (1.d0, 0.d0) enddo tmq (:, :, :) = (0.d0, 0.d0) if (minus_q) then tmq (1, 1, :) = (1.d0, 0.d0) end if return end subroutine set_irr_nosym ! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !--------------------------------------------------------------------- subroutine set_irr_mode (nat, at, bg, xq, s, invs, nsym, rtau, & irt, irgq, nsymq, minus_q, irotmq, t, tmq, npertx, u, & npert, nirr, gi, gimq, iverbosity, modenum) !--------------------------------------------------------------------- ! ! This routine computes the symmetry matrix of the mode defined ! by modenum. It sets also the modes u for all the other ! representation ! ! ! USE kinds, only : DP USE constants, ONLY: tpi implicit none ! ! first the dummy variables ! integer :: nat, nsym, s (3, 3, 48), invs (48), irt (48, nat), & iverbosity, modenum, npert (3 * nat), irgq (48), nsymq, irotmq, & nirr, npertx ! input: the number of atoms ! input: the number of symmetries ! input: the symmetry matrices ! input: the inverse of each matrix ! input: the rotated of each atom ! input: write control ! input: the mode to be done ! output: the dimension of each represe ! output: the small group of q ! output: the order of the small group ! output: the symmetry sending q -> -q+ ! output: the number of irr. representa real(DP) :: xq (3), rtau (3, 48, nat), at (3, 3), bg (3, 3), & gi (3, 48), gimq (3) ! input: the q point ! input: the R associated to each tau ! input: the direct lattice vectors ! input: the reciprocal lattice vectors ! output: [S(irotq)*q - q] ! output: [S(irotmq)*q + q] complex(DP) :: u(3*nat, 3*nat), t(npertx, npertx, 48, 3*nat),& tmq (npertx, npertx, 3 * nat) ! output: the pattern vectors ! output: the symmetry matrices ! output: the matrice sending q -> -q+G logical :: minus_q ! output: if true one symmetry send q -> -q+G ! ! here the local variables ! integer :: na, imode, jmode, ipert, jpert, nsymtot, imode0, irr, & ipol, jpol, isymq, irot, sna ! counters and auxilary variables real(DP) :: modul, arg ! the modulus of the mode ! the argument of the phase complex(DP) :: wrk_u (3, nat), wrk_ru (3, nat), fase ! one pattern ! the rotated of one pattern ! the phase factor logical :: lgamma ! if true gamma point ! ! Allocate the necessary quantities ! lgamma = (xq (1) == 0.d0 .and. xq (2) == 0.d0 .and. xq (3) == 0.d0) ! ! find the small group of q ! call smallgq (xq, at, bg, s, nsym, irgq, nsymq, irotmq, minus_q, gi, gimq) ! ! set the modes to be done ! u (:, :) = (0.d0, 0.d0) do imode = 1, 3 * nat u (imode, imode) = (1.d0, 0.d0) enddo ! ! Here we count the irreducible representations and their dimensions ! nirr = 3 * nat ! initialization npert (:) = 1 ! ! And we compute the matrices which represent the symmetry transformat ! in the basis of the displacements ! t(:, :, :, :) = (0.d0, 0.d0) tmq (:, :, :) = (0.d0, 0.d0) if (minus_q) then nsymtot = nsymq + 1 else nsymtot = nsymq endif do isymq = 1, nsymtot if (isymq.le.nsymq) then irot = irgq (isymq) else irot = irotmq endif imode0 = 0 do irr = 1, nirr do ipert = 1, npert (irr) imode = imode0 + ipert do na = 1, nat do ipol = 1, 3 jmode = 3 * (na - 1) + ipol wrk_u (ipol, na) = u (jmode, imode) enddo enddo ! ! transform this pattern to crystal basis ! do na = 1, nat call trnvecc (wrk_u (1, na), at, bg, - 1) enddo ! ! the patterns are rotated with this symmetry ! wrk_ru(:,:) = (0.d0, 0.d0) do na = 1, nat sna = irt (irot, na) arg = 0.d0 do ipol = 1, 3 arg = arg + xq (ipol) * rtau (ipol, irot, na) enddo arg = arg * tpi if (isymq == nsymtot .and. minus_q) then fase = CMPLX(cos (arg), sin (arg) ,kind=DP) else fase = CMPLX(cos (arg), - sin (arg) ,kind=DP) endif do ipol = 1, 3 do jpol = 1, 3 wrk_ru (ipol, sna) = wrk_ru (ipol, sna) + fase * & s (jpol, ipol, irot) * wrk_u (jpol, na) enddo enddo enddo ! ! Transform back the rotated pattern ! do na = 1, nat call trnvecc (wrk_ru (1, na), at, bg, 1) enddo ! ! Computes the symmetry matrices on the basis of the pattern ! do jpert = 1, npert (irr) imode = imode0 + jpert do na = 1, nat do ipol = 1, 3 jmode = ipol + (na - 1) * 3 if (isymq == nsymtot .and. minus_q) then tmq (jpert, ipert, irr) = tmq (jpert, ipert, irr) + & CONJG(u (jmode, imode) * wrk_ru (ipol, na) ) else t (jpert, ipert, irot, irr) = t (jpert, ipert, irot, irr) & + CONJG(u (jmode, imode) ) * wrk_ru (ipol, na) endif enddo enddo enddo enddo imode0 = imode0 + npert (irr) enddo enddo ! WRITE( stdout,*) 'nsymq',nsymq ! do isymq=1,nsymq ! irot=irgq(isymq) ! WRITE( stdout,'("t(1,1,irot,modenum)",i5,2f10.5)') ! + irot,t(1,1,irot,modenum) ! enddo return end subroutine set_irr_mode ! ! Copyright (C) 2001-2009 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !--------------------------------------------------------------------- subroutine set_irr_sym (nat, at, bg, xq, s, rtau, irt, & irgq, nsymq, minus_q, irotmq, t, tmq, u, npert, nirr, npertx ) !--------------------------------------------------------------------- ! ! This subroutine computes: ! 1) the matrices which represent the small group of q on the ! pattern basis. ! USE kinds, ONLY : DP USE constants, ONLY: tpi USE mp, ONLY: mp_bcast USE mp_global, ONLY : intra_image_comm USE io_global, ONLY : ionode_id implicit none ! ! first the dummy variables ! integer, intent(in) :: nat, s (3, 3, 48), irt (48, nat), npert (3 * nat), & irgq (48), nsymq, irotmq, nirr, npertx ! input: the number of atoms ! input: the symmetry matrices ! input: the rotated of each atom ! input: the dimension of each represe ! input: the small group of q ! input: the order of the small group ! input: the symmetry sending q -> -q+ ! input: the number of irr. representa real(DP), intent(in) :: xq (3), rtau (3, 48, nat), at (3, 3), bg (3, 3) ! input: the q point ! input: the R associated to each tau ! input: the direct lattice vectors ! input: the reciprocal lattice vectors complex(DP), intent(in) :: u(3*nat, 3*nat) ! input: the pattern vectors complex(DP), intent(out) :: t(npertx, npertx, 48, 3*nat), tmq (npertx, npertx, 3*nat) ! output: the symmetry matrices ! output: the matrice sending q -> -q+G logical :: minus_q ! output: if true one symmetry send q - ! ! here the local variables ! integer :: na, imode, jmode, ipert, jpert, kpert, nsymtot, imode0, & irr, ipol, jpol, isymq, irot, sna ! counters and auxiliary variables real(DP) :: arg ! the argument of the phase complex(DP) :: wrk_u (3, nat), wrk_ru (3, nat), fase, wrk ! pattern ! rotated pattern ! the phase factor ! ! We compute the matrices which represent the symmetry transformation ! in the basis of the displacements ! t(:,:,:,:) = (0.d0, 0.d0) tmq(:,:,:) = (0.d0, 0.d0) if (minus_q) then nsymtot = nsymq + 1 else nsymtot = nsymq endif do isymq = 1, nsymtot if (isymq.le.nsymq) then irot = irgq (isymq) else irot = irotmq endif imode0 = 0 do irr = 1, nirr do ipert = 1, npert (irr) imode = imode0 + ipert do na = 1, nat do ipol = 1, 3 jmode = 3 * (na - 1) + ipol wrk_u (ipol, na) = u (jmode, imode) enddo enddo ! ! transform this pattern to crystal basis ! do na = 1, nat call trnvecc (wrk_u (1, na), at, bg, - 1) enddo ! ! the patterns are rotated with this symmetry ! wrk_ru(:,:) = (0.d0, 0.d0) do na = 1, nat sna = irt (irot, na) arg = 0.d0 do ipol = 1, 3 arg = arg + xq (ipol) * rtau (ipol, irot, na) enddo arg = arg * tpi if (isymq.eq.nsymtot.and.minus_q) then fase = CMPLX (cos (arg), sin (arg) ) else fase = CMPLX (cos (arg), - sin (arg) ) endif do ipol = 1, 3 do jpol = 1, 3 wrk_ru (ipol, sna) = wrk_ru (ipol, sna) + s (jpol, ipol, irot) & * wrk_u (jpol, na) * fase enddo enddo enddo ! ! Transform back the rotated pattern ! do na = 1, nat call trnvecc (wrk_ru (1, na), at, bg, 1) enddo ! ! Computes the symmetry matrices on the basis of the pattern ! do jpert = 1, npert (irr) imode = imode0 + jpert do na = 1, nat do ipol = 1, 3 jmode = ipol + (na - 1) * 3 if (isymq.eq.nsymtot.and.minus_q) then tmq (jpert, ipert, irr) = tmq (jpert, ipert, irr) + CONJG(u ( & jmode, imode) * wrk_ru (ipol, na) ) else t (jpert, ipert, irot, irr) = t (jpert, ipert, irot, irr) & + CONJG(u (jmode, imode) ) * wrk_ru (ipol, na) endif enddo enddo enddo enddo imode0 = imode0 + npert (irr) ! ! If the representations are irreducible, the rotations should be unitary matrices ! if this is not the case, the way the representations have been chosen has failed ! for some reasons (check set_irr.f90) ! do ipert = 1, npert (irr) do jpert = 1, npert (irr) wrk = cmplx(0.d0,0.d0) do kpert = 1, npert (irr) wrk = wrk + t (ipert,kpert,irot,irr) * conjg( t(jpert,kpert,irot,irr)) enddo if (jpert.ne.ipert .and. abs(wrk).gt. 1.d-6 ) & call errore('set_irr_sym','wrong representation',100*irr+10*jpert+ipert) if (jpert.eq.ipert .and. abs(wrk-1.d0).gt. 1.d-6 ) & call errore('set_irr_sym','wrong representation',100*irr+10*jpert+ipert) enddo enddo enddo enddo #ifdef __MPI ! ! parallel stuff: first node broadcasts everything to all nodes ! call mp_bcast (t, ionode_id, intra_image_comm) call mp_bcast (tmq, ionode_id, intra_image_comm) #endif return end subroutine set_irr_sym ! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine dynmat0 !----------------------------------------------------------------------- ! ! This routine computes the part of the dynamical matrix which ! does not depend upon the change of the Bloch wavefunctions. ! It is a driver which calls the routines dynmat_## and d2ionq ! for computing respectively the electronic part and ! the ionic part ! ! ! USE ions_base, ONLY : nat,ntyp => nsp, ityp, zv, tau USE cell_base, ONLY: alat, omega, at, bg USE gvect, ONLY: g, gg, ngm, gcutm USE symm_base, ONLY: irt, s, invs USE control_flags, ONLY : modenum USE kinds, ONLY : DP USE ph_restart, ONLY : ph_writefile USE control_ph, ONLY : rec_code_read USE qpoint, ONLY : xq USE modes, ONLY : u, minus_q, irotmq, irgq, rtau, nsymq, nmodes USE partial, ONLY : done_irr, comp_irr USE dynmat, ONLY : dyn, dyn00, dyn_rec implicit none integer :: nu_i, nu_j, na_icart, nb_jcart ! counters complex(DP) :: wrk, dynwrk (3 * nat, 3 * nat) ! auxiliary space IF ( comp_irr(0) == 0 .or. done_irr(0) == 1 ) RETURN IF (rec_code_read > -30 ) RETURN call start_clock ('dynmat0') call zcopy (9 * nat * nat, dyn00, 1, dyn, 1) ! ! first electronic contribution arising from the term ! call dynmat_us() ! ! Here the ionic contribution ! call d2ionq (nat, ntyp, ityp, zv, tau, alat, omega, xq, at, bg, g, & gg, ngm, gcutm, nmodes, u, dyn) ! ! Add non-linear core-correction (NLCC) contribution (if any) ! call dynmatcc() ! ! Symmetrizes the dynamical matrix w.r.t. the small group of q and of ! mode. This is done here, because this part of the dynmical matrix is ! saved with recover and in the other runs the symmetry group might change ! if (modenum .ne. 0) then call symdyn_munu (dyn, u, xq, s, invs, rtau, irt, irgq, at, bg, & nsymq, nat, irotmq, minus_q) ! ! rotate again in the pattern basis ! call zcopy (9 * nat * nat, dyn, 1, dynwrk, 1) do nu_i = 1, 3 * nat do nu_j = 1, 3 * nat wrk = (0.d0, 0.d0) do nb_jcart = 1, 3 * nat do na_icart = 1, 3 * nat wrk = wrk + CONJG(u (na_icart, nu_i) ) * & dynwrk (na_icart, nb_jcart) * & u (nb_jcart, nu_j) enddo enddo dyn (nu_i, nu_j) = wrk enddo enddo endif ! call tra_write_matrix('dynmat0 dyn',dyn,u,nat) dyn_rec(:,:)=dyn(:,:) done_irr(0) = 1 CALL ph_writefile('data_dyn',0) call stop_clock ('dynmat0') return end subroutine dynmat0 ! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine symdyn_munu (dyn, u, xq, s, invs, rtau, irt, irgq, at, & bg, nsymq, nat, irotmq, minus_q) !----------------------------------------------------------------------- ! ! This routine symmetrize the dynamical matrix written in the basis ! of the modes ! ! USE kinds, only : DP implicit none integer :: nat, s (3, 3, 48), irt (48, nat), irgq (48), invs (48), & nsymq, irotmq ! input: the number of atoms ! input: the symmetry matrices ! input: the rotated of each atom ! input: the small group of q ! input: the inverse of each matrix ! input: the order of the small gro ! input: the symmetry q -> -q+G real(DP) :: xq (3), rtau (3, 48, nat), at (3, 3), bg (3, 3) ! input: the coordinates of q ! input: the R associated at each r ! input: direct lattice vectors ! input: reciprocal lattice vectors logical :: minus_q ! input: if true symmetry sends q-> complex(DP) :: dyn (3 * nat, 3 * nat), u (3 * nat, 3 * nat) ! inp/out: matrix to symmetrize ! input: the patterns integer :: i, j, icart, jcart, na, nb, mu, nu ! counter on modes ! counter on modes ! counter on cartesian coordinates ! counter on cartesian coordinates ! counter on atoms ! counter on atoms ! counter on modes ! counter on modes complex(DP) :: work, phi (3, 3, nat, nat) ! auxiliary variable ! the dynamical matrix ! ! First we transform in the cartesian coordinates ! do i = 1, 3 * nat na = (i - 1) / 3 + 1 icart = i - 3 * (na - 1) do j = 1, 3 * nat nb = (j - 1) / 3 + 1 jcart = j - 3 * (nb - 1) work = (0.d0, 0.d0) do mu = 1, 3 * nat do nu = 1, 3 * nat work = work + u (i, mu) * dyn (mu, nu) * CONJG(u (j, nu) ) enddo enddo phi (icart, jcart, na, nb) = work enddo enddo ! ! Then we transform to the crystal axis ! do na = 1, nat do nb = 1, nat call trntnsc (phi (1, 1, na, nb), at, bg, - 1) enddo enddo ! ! And we symmetrize in this basis ! call symdynph_gq (xq, phi, s, invs, rtau, irt, irgq, nsymq, nat, & irotmq, minus_q) ! ! Back to cartesian coordinates ! do na = 1, nat do nb = 1, nat call trntnsc (phi (1, 1, na, nb), at, bg, + 1) enddo enddo ! ! rewrite the dynamical matrix on the array dyn with dimension 3nat x 3 ! do i = 1, 3 * nat na = (i - 1) / 3 + 1 icart = i - 3 * (na - 1) do j = 1, 3 * nat nb = (j - 1) / 3 + 1 jcart = j - 3 * (nb - 1) dyn (i, j) = phi (icart, jcart, na, nb) enddo enddo return end subroutine symdyn_munu ! ! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine symdynph_gq (xq, phi, s, invs, rtau, irt, irgq, nsymq, & nat, irotmq, minus_q) !----------------------------------------------------------------------- ! ! This routine receives as input an unsymmetrized dynamical ! matrix expressed on the crystal axes and imposes the symmetry ! of the small group of q. Furthermore it imposes also the symmetry ! q -> -q+G if present. ! ! USE kinds, only : DP USE constants, ONLY: tpi implicit none ! ! The dummy variables ! integer :: nat, s (3, 3, 48), irt (48, nat), irgq (48), invs (48), & nsymq, irotmq ! input: the number of atoms ! input: the symmetry matrices ! input: the rotated of each vector ! input: the small group of q ! input: the inverse of each matrix ! input: the order of the small gro ! input: the rotation sending q -> real(DP) :: xq (3), rtau (3, 48, nat) ! input: the q point ! input: the R associated at each t logical :: minus_q ! input: true if a symmetry q->-q+G complex(DP) :: phi (3, 3, nat, nat) ! inp/out: the matrix to symmetrize ! ! local variables ! integer :: isymq, sna, snb, irot, na, nb, ipol, jpol, lpol, kpol, & iflb (nat, nat) ! counters, indices, work space real(DP) :: arg ! the argument of the phase complex(DP) :: phip (3, 3, nat, nat), work (3, 3), fase, faseq (48) ! work space, phase factors ! ! We start by imposing hermiticity ! do na = 1, nat do nb = 1, nat do ipol = 1, 3 do jpol = 1, 3 phi (ipol, jpol, na, nb) = 0.5d0 * (phi (ipol, jpol, na, nb) & + CONJG(phi (jpol, ipol, nb, na) ) ) phi (jpol, ipol, nb, na) = CONJG(phi (ipol, jpol, na, nb) ) enddo enddo enddo enddo ! ! If no other symmetry is present we quit here ! if ( (nsymq == 1) .and. (.not.minus_q) ) return ! ! Then we impose the symmetry q -> -q+G if present ! if (minus_q) then do na = 1, nat do nb = 1, nat do ipol = 1, 3 do jpol = 1, 3 work(:,:) = (0.d0, 0.d0) sna = irt (irotmq, na) snb = irt (irotmq, nb) arg = 0.d0 do kpol = 1, 3 arg = arg + (xq (kpol) * (rtau (kpol, irotmq, na) - & rtau (kpol, irotmq, nb) ) ) enddo arg = arg * tpi fase = CMPLX(cos (arg), sin (arg) ,kind=DP) do kpol = 1, 3 do lpol = 1, 3 work (ipol, jpol) = work (ipol, jpol) + & s (ipol, kpol, irotmq) * s (jpol, lpol, irotmq) & * phi (kpol, lpol, sna, snb) * fase enddo enddo phip (ipol, jpol, na, nb) = (phi (ipol, jpol, na, nb) + & CONJG( work (ipol, jpol) ) ) * 0.5d0 enddo enddo enddo enddo phi = phip endif ! ! Here we symmetrize with respect to the small group of q ! if (nsymq == 1) return iflb (:, :) = 0 do na = 1, nat do nb = 1, nat if (iflb (na, nb) == 0) then work(:,:) = (0.d0, 0.d0) do isymq = 1, nsymq irot = irgq (isymq) sna = irt (irot, na) snb = irt (irot, nb) arg = 0.d0 do ipol = 1, 3 arg = arg + (xq (ipol) * (rtau (ipol, irot, na) - & rtau (ipol, irot, nb) ) ) enddo arg = arg * tpi faseq (isymq) = CMPLX(cos (arg), sin (arg) ,kind=DP) do ipol = 1, 3 do jpol = 1, 3 do kpol = 1, 3 do lpol = 1, 3 work (ipol, jpol) = work (ipol, jpol) + & s (ipol, kpol, irot) * s (jpol, lpol, irot) & * phi (kpol, lpol, sna, snb) * faseq (isymq) enddo enddo enddo enddo enddo do isymq = 1, nsymq irot = irgq (isymq) sna = irt (irot, na) snb = irt (irot, nb) do ipol = 1, 3 do jpol = 1, 3 phi (ipol, jpol, sna, snb) = (0.d0, 0.d0) do kpol = 1, 3 do lpol = 1, 3 phi (ipol, jpol, sna, snb) = phi (ipol, jpol, sna, snb) & + s (ipol, kpol, invs (irot) ) * s (jpol, lpol, invs (irot) ) & * work (kpol, lpol) * CONJG(faseq (isymq) ) enddo enddo enddo enddo iflb (sna, snb) = 1 enddo endif enddo enddo phi (:, :, :, :) = phi (:, :, :, :) / DBLE(nsymq) return end subroutine symdynph_gq ! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine dynmatrix(iq_) !----------------------------------------------------------------------- ! ! This routine is a driver which computes the symmetrized dynamical ! matrix at q (and in the star of q) and diagonalizes it. ! It writes the result on a iudyn file and writes the eigenvalues on ! output. ! ! USE kinds, ONLY : DP USE constants, ONLY : FPI, BOHR_RADIUS_ANGS USE ions_base, ONLY : nat, ntyp => nsp, ityp, tau, atm, amass, zv USE io_global, ONLY : stdout USE control_flags, ONLY : modenum USE cell_base, ONLY : at, bg, celldm, ibrav, omega USE symm_base, ONLY : s, sr, irt, nsym, time_reversal, invs USE run_info, ONLY : title USE dynmat, ONLY : dyn, w2 USE qpoint, ONLY : xq USE noncollin_module, ONLY : nspin_mag USE modes, ONLY : u, nmodes, minus_q, irotmq, nsymq, irgq, & rtau, npert, nirr, name_rap_mode, num_rap_mode USE gamma_gamma, ONLY : nasr, asr, equiv_atoms, has_equivalent, & n_diff_sites USE efield_mod, ONLY : epsilon, zstareu, zstarue0, zstarue USE control_ph, ONLY : epsil, zue, lgamma, lgamma_gamma, search_sym, ldisp, & start_irr, last_irr, done_zue, where_rec, & rec_code, ldiag, done_epsil, done_zeu, xmldyn USE ph_restart, ONLY : ph_writefile USE partial, ONLY : all_comp, comp_irr, done_irr, nat_todo_input USE units_ph, ONLY : iudyn USE noncollin_module, ONLY : m_loc, nspin_mag USE output, ONLY : fildyn, fildrho, fildvscf USE io_dyn_mat, ONLY : write_dyn_mat_header USE ramanm, ONLY : lraman, ramtns USE dfile_star, ONLY : write_dfile_star, drho_star, dvscf_star !write_dfile_mq USE units_ph, ONLY : iudrho, iudvscf implicit none INTEGER, INTENT(IN) :: iq_ ! local variables ! integer :: nq, isq (48), imq, na, nt, imode0, jmode0, irr, jrr, & ipert, jpert, mu, nu, i, j, nqq ! nq : degeneracy of the star of q ! isq: index of q in the star of a given sym.op. ! imq: index of -q in the star of q (0 if not present) real(DP) :: sxq (3, 48), work(3) ! list of vectors in the star of q real(DP), allocatable :: zstar(:,:,:) integer :: icart, jcart logical :: ldiag_loc, opnd ! call start_clock('dynmatrix') ldiag_loc=ldiag.OR.(nat_todo_input > 0).OR.all_comp ! ! set all noncomputed elements to zero ! if (.not.lgamma_gamma) then imode0 = 0 do irr = 1, nirr jmode0 = 0 do jrr = 1, nirr if (done_irr (irr) .eq.0.and.done_irr (jrr) .eq.0) then do ipert = 1, npert (irr) mu = imode0 + ipert do jpert = 1, npert (jrr) nu = jmode0 + jpert dyn (mu, nu) = CMPLX(0.d0, 0.d0,kind=DP) enddo enddo elseif (done_irr (irr) .eq.0.and.done_irr (jrr) .ne.0) then do ipert = 1, npert (irr) mu = imode0 + ipert do jpert = 1, npert (jrr) nu = jmode0 + jpert dyn (mu, nu) = CONJG(dyn (nu, mu) ) enddo enddo endif jmode0 = jmode0 + npert (jrr) enddo imode0 = imode0 + npert (irr) enddo else do irr = 1, nirr if (comp_irr(irr)==0) then do nu=1,3*nat dyn(irr,nu)=(0.d0,0.d0) enddo endif enddo endif ! ! Symmetrizes the dynamical matrix w.r.t. the small group of q ! IF (lgamma_gamma) THEN CALL generate_dynamical_matrix (nat, nsym, s, invs, irt, at, bg, & n_diff_sites, equiv_atoms, has_equivalent, dyn) IF (asr) CALL set_asr_c(nat,nasr,dyn) ELSE CALL symdyn_munu (dyn, u, xq, s, invs, rtau, irt, irgq, at, bg, & nsymq, nat, irotmq, minus_q) ENDIF ! ! if only one mode is computed write the dynamical matrix and stop ! if (modenum .ne. 0) then WRITE( stdout, '(/,5x,"Dynamical matrix:")') do nu = 1, 3 * nat WRITE( stdout, '(5x,2i5,2f10.6)') modenum, nu, dyn (modenum, nu) enddo call stop_ph (.true.) endif IF ( .NOT. ldiag_loc ) THEN DO irr=0,nirr IF (done_irr(irr)==0) THEN IF (.not.ldisp) THEN WRITE(stdout, '(/,5x,"Stopping because representation", & & i5, " is not done")') irr CALL close_phq(.TRUE.) CALL stop_ph(.TRUE.) ELSE WRITE(stdout, '(/5x,"Not diagonalizing because representation", & & i5, " is not done")') irr END IF RETURN ENDIF ENDDO ldiag_loc=.TRUE. ENDIF ! ! Generates the star of q ! call star_q (xq, at, bg, nsym, s, invs, nq, sxq, isq, imq, .TRUE. ) ! ! write on file information on the system ! IF (xmldyn) THEN nqq=nq IF (imq==0) nqq=2*nq IF (lgamma.AND.done_epsil.AND.done_zeu) THEN CALL write_dyn_mat_header( fildyn, ntyp, nat, ibrav, nspin_mag, & celldm, at, bg, omega, atm, amass, tau, ityp, m_loc, & nqq, epsilon, zstareu, lraman, ramtns) ELSE CALL write_dyn_mat_header( fildyn, ntyp, nat, ibrav, nspin_mag, & celldm, at, bg, omega, atm, amass, tau,ityp,m_loc,nqq) ENDIF ELSE CALL write_old_dyn_mat_head(iudyn) ENDIF ! ! Rotates and writes on iudyn the dynamical matrices of the star of q ! call q2qstar_ph (dyn, at, bg, nat, nsym, s, invs, irt, rtau, & nq, sxq, isq, imq, iudyn) ! Rotates and write drho_q* (to be improved) IF(drho_star%open) THEN INQUIRE (UNIT = iudrho, OPENED = opnd) IF (opnd) CLOSE(UNIT = iudrho, STATUS='keep') CALL write_dfile_star(drho_star, fildrho, nsym, xq, u, nq, sxq, isq, & s, sr, invs, irt, ntyp, ityp,(imq==0), -1 ) ENDIF IF(dvscf_star%open) THEN INQUIRE (UNIT = iudvscf, OPENED = opnd) IF (opnd) CLOSE(UNIT = iudvscf, STATUS='keep') CALL write_dfile_star(dvscf_star, fildvscf, nsym, xq, u, nq, sxq, isq, & s, sr, invs, irt, ntyp, ityp,(imq==0), iq_ ) ENDIF ! ! Writes (if the case) results for quantities involving electric field ! if (epsil) call write_epsilon_and_zeu (zstareu, epsilon, nat, iudyn) IF (zue.AND..NOT.done_zue) THEN done_zue=.TRUE. IF (lgamma_gamma) THEN ALLOCATE(zstar(3,3,nat)) zstar(:,:,:) = 0.d0 DO jcart = 1, 3 DO mu = 1, 3 * nat na = (mu - 1) / 3 + 1 icart = mu - 3 * (na - 1) zstar(jcart, icart, na) = zstarue0 (mu, jcart) ENDDO DO na=1,nat work(:)=0.0_DP DO icart=1,3 work(icart)=zstar(jcart,1,na)*at(1,icart)+ & zstar(jcart,2,na)*at(2,icart)+ & zstar(jcart,3,na)*at(3,icart) ENDDO zstar(jcart,:,na)=work(:) ENDDO ENDDO CALL generate_effective_charges_c ( nat, nsym, s, invs, irt, at, bg, & n_diff_sites, equiv_atoms, has_equivalent, asr, nasr, zv, ityp, & ntyp, atm, zstar ) DO na=1,nat do icart=1,3 zstarue(:,na,icart)=zstar(:,icart,na) ENDDO ENDDO CALL summarize_zue() DEALLOCATE(zstar) ELSE CALL sym_and_write_zue ENDIF ELSEIF (lgamma) THEN IF (done_zue) CALL summarize_zue() ENDIF if (lraman) call write_ramtns (iudyn, ramtns) ! ! Diagonalizes the dynamical matrix at q ! IF (ldiag_loc) THEN call dyndia (xq, nmodes, nat, ntyp, ityp, amass, iudyn, dyn, w2) IF (search_sym) CALL find_mode_sym (dyn, w2, at, bg, tau, nat, nsymq, sr,& irt, xq, rtau, amass, ntyp, ityp, 1, lgamma, lgamma_gamma, & nspin_mag, name_rap_mode, num_rap_mode) END IF ! ! Here we save the dynamical matrix and the effective charges dP/du on ! the recover file. If a recover file with this very high recover code ! is found only the final result is rewritten on output. ! rec_code=30 where_rec='dynmatrix.' CALL ph_writefile('data',0) call stop_clock('dynmatrix') return end subroutine dynmatrix ! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine sgam_ph (at, bg, nsym, s, irt, tau, rtau, nat, sym) !----------------------------------------------------------------------- ! ! This routine computes the vector rtau which contains for each ! atom and each rotation the vector S\tau_a - \tau_b, where ! b is the rotated a atom, given by the array irt. These rtau are ! non zero only if fractional translations are present. ! USE kinds, ONLY : DP implicit none ! ! first the dummy variables ! integer, intent(in) :: nsym, s (3, 3, 48), nat, irt (48, nat) ! nsym: number of symmetries of the point group ! s: matrices of symmetry operations ! nat : number of atoms in the unit cell ! irt(n,m) = transformed of atom m for symmetry n real(DP), intent(in) :: at (3, 3), bg (3, 3), tau (3, nat) ! at: direct lattice vectors ! bg: reciprocal lattice vectors ! tau: coordinates of the atoms logical, intent(in) :: sym (nsym) ! sym(n)=.true. if operation n is a symmetry real(DP), intent(out):: rtau (3, 48, nat) ! rtau: the direct translations ! ! here the local variables ! integer :: na, nb, isym, ipol ! counters on: atoms, symmetry operations, polarization real(DP) , allocatable :: xau (:,:) real(DP) :: ft (3) ! allocate (xau(3,nat)) ! ! compute the atomic coordinates in crystal axis, xau ! do na = 1, nat do ipol = 1, 3 xau (ipol, na) = bg (1, ipol) * tau (1, na) + & bg (2, ipol) * tau (2, na) + & bg (3, ipol) * tau (3, na) enddo enddo ! ! for each symmetry operation, compute the atomic coordinates ! of the rotated atom, ft, and calculate rtau = Stau'-tau ! rtau(:,:,:) = 0.0_dp do isym = 1, nsym if (sym (isym) ) then do na = 1, nat nb = irt (isym, na) do ipol = 1, 3 ft (ipol) = s (1, ipol, isym) * xau (1, na) + & s (2, ipol, isym) * xau (2, na) + & s (3, ipol, isym) * xau (3, na) - xau (ipol, nb) enddo do ipol = 1, 3 rtau (ipol, isym, na) = at (ipol, 1) * ft (1) + & at (ipol, 2) * ft (2) + & at (ipol, 3) * ft (3) enddo enddo endif enddo ! ! deallocate workspace ! deallocate(xau) return end subroutine sgam_ph ! ! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !---------------------------------------------------------------------- subroutine random_matrix (irt, irgq, nsymq, minus_q, irotmq, nat, & wdyn, lgamma) !---------------------------------------------------------------------- ! ! Create a random hermitian matrix with non zero elements similar to ! the dynamical matrix of the system ! ! USE kinds, only : DP USE random_numbers, ONLY : randy implicit none ! ! The dummy variables ! integer :: nat, irt (48, nat), irgq (48), nsymq, irotmq ! input: number of atoms ! input: index of the rotated atom ! input: the small group of q ! input: the order of the small group ! input: the rotation sending q -> -q complex(DP) :: wdyn (3, 3, nat, nat) ! output: random matrix logical :: lgamma, minus_q ! input: if true q=0 ! input: if true there is a symmetry ! ! The local variables ! integer :: na, nb, ipol, jpol, isymq, irot, ira, iramq ! counters ! ira: rotated atom ! iramq: rotated atom with the q->-q+G symmetry ! ! wdyn (:, :, :, :) = (0d0, 0d0) do na = 1, nat do ipol = 1, 3 wdyn (ipol, ipol, na, na) = CMPLX(2 * randy () - 1, 0.d0,kind=DP) do jpol = ipol + 1, 3 if (lgamma) then wdyn (ipol, jpol, na, na) = CMPLX(2 * randy () - 1, 0.d0,kind=DP) else wdyn (ipol, jpol, na, na) = & CMPLX(2 * randy () - 1, 2 * randy () - 1,kind=DP) endif wdyn (jpol, ipol, na, na) = CONJG(wdyn (ipol, jpol, na, na) ) enddo do nb = na + 1, nat do isymq = 1, nsymq irot = irgq (isymq) ira = irt (irot, na) if (minus_q) then iramq = irt (irotmq, na) else iramq = 0 endif if ( (nb == ira) .or. (nb == iramq) ) then do jpol = 1, 3 if (lgamma) then wdyn (ipol, jpol, na, nb) = CMPLX(2*randy () - 1, 0.d0,kind=DP) else wdyn (ipol, jpol, na, nb) = & CMPLX(2*randy () - 1, 2*randy () - 1,kind=DP) endif wdyn(jpol, ipol, nb, na) = CONJG(wdyn(ipol, jpol, na, nb)) enddo goto 10 endif enddo 10 continue enddo enddo enddo return end subroutine random_matrix ! ! Copyright (C) 2006-2011 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! SUBROUTINE find_mode_sym (u, w2, at, bg, tau, nat, nsym, sr, irt, xq, & rtau, amass, ntyp, ityp, flag, lri, lmolecule, nspin_mag, & name_rap_mode, num_rap_mode) ! ! This subroutine finds the irreducible representations which give ! the transformation properties of eigenvectors of the dynamical ! matrix. It does NOT work at zone border in non symmorphic space groups. ! if flag=1 the true displacements are given in input, otherwise the ! eigenvalues of the dynamical matrix are given. ! ! USE io_global, ONLY : stdout USE kinds, ONLY : DP USE constants, ONLY : amu_ry, RY_TO_CMM1 USE rap_point_group, ONLY : code_group, nclass, nelem, elem, which_irr, & char_mat, name_rap, name_class, gname, ir_ram USE rap_point_group_is, ONLY : gname_is IMPLICIT NONE CHARACTER(15), INTENT(OUT) :: name_rap_mode( 3 * nat ) INTEGER, INTENT(OUT) :: num_rap_mode ( 3 * nat ) INTEGER, INTENT(IN) :: nspin_mag INTEGER, INTENT(IN) :: & nat, & nsym, & flag, & ntyp, & ityp(nat), & irt(48,nat) REAL(DP), INTENT(IN) :: & at(3,3), & bg(3,3), & xq(3), & tau(3,nat), & rtau(3,48,nat), & amass(ntyp), & w2(3*nat), & sr(3,3,48) COMPLEX(DP), INTENT(IN) :: & u(3*nat, 3*nat) ! The eigenvectors or the displacement pattern LOGICAL, INTENT(IN) :: lri ! if .true. print the Infrared/Raman flag LOGICAL, INTENT(IN) :: lmolecule ! if .true. these are eigenvalues of an ! isolated system REAL(DP), PARAMETER :: eps=1.d-5 INTEGER :: & ngroup, & ! number of different frequencies groups nmodes, & ! number of modes imode, imode1, igroup, dim_rap, nu_i, & irot, irap, iclass, mu, na, i INTEGER, ALLOCATABLE :: istart(:) COMPLEX(DP) :: times ! safe dimension ! in case of accidental degeneracy COMPLEX(DP), EXTERNAL :: zdotc REAL(DP), ALLOCATABLE :: w1(:) COMPLEX(DP), ALLOCATABLE :: rmode(:), trace(:,:), z(:,:) LOGICAL :: is_linear CHARACTER(3) :: cdum INTEGER :: counter, counter_s ! ! Divide the modes on the basis of the mode degeneracy. ! nmodes=3*nat ALLOCATE(istart(nmodes+1)) ALLOCATE(z(nmodes,nmodes)) ALLOCATE(w1(nmodes)) ALLOCATE(rmode(nmodes)) ALLOCATE(trace(48,nmodes)) IF (flag==1) THEN ! ! Find the eigenvalues of the dynmaical matrix ! Note that amass is in amu; amu_ry converts it to Ry au ! DO nu_i = 1, nmodes DO mu = 1, nmodes na = (mu - 1) / 3 + 1 z (mu, nu_i) = u (mu, nu_i) * SQRT (amu_ry*amass (ityp (na) ) ) END DO END DO ELSE z=u ENDIF DO imode=1,nmodes w1(imode)=SIGN(SQRT(ABS(w2(imode)))*RY_TO_CMM1,w2(imode)) ENDDO ngroup=1 istart(ngroup)=1 imode1=1 IF (lmolecule) THEN istart(ngroup)=7 imode1=6 IF(is_linear(nat,tau)) istart(ngroup)=6 ENDIF DO imode=imode1+1,nmodes IF (ABS(w1(imode)-w1(imode-1)) > 5.0d-2) THEN ngroup=ngroup+1 istart(ngroup)=imode END IF END DO istart(ngroup+1)=nmodes+1 ! ! Find the character of one symmetry operation per class ! DO igroup=1,ngroup dim_rap=istart(igroup+1)-istart(igroup) DO iclass=1,nclass irot=elem(1,iclass) trace(iclass,igroup)=(0.d0,0.d0) DO i=1,dim_rap nu_i=istart(igroup)+i-1 CALL rotate_mod(z(1,nu_i),rmode,sr(1,1,irot),irt,rtau,xq,nat,irot) trace(iclass,igroup)=trace(iclass,igroup) + & zdotc(3*nat,z(1,nu_i),1,rmode,1) END DO ! write(6,*) igroup,iclass, trace(iclass,igroup) END DO END DO ! ! And now use the character table to identify the symmetry representation ! of each group of modes ! IF (nspin_mag==4) THEN IF (flag==1) WRITE(stdout, & '(/,5x,"Mode symmetry, ",a11," [",a11,"] magnetic point group:",/)') & gname, gname_is ELSE IF (flag==1) WRITE(stdout,'(/,5x,"Mode symmetry, ",a11," point group:",/)') gname END IF num_rap_mode=-1 counter=1 DO igroup=1,ngroup IF (ABS(w1(istart(igroup)))<1.d-3) CYCLE DO irap=1,nclass times=(0.d0,0.d0) DO iclass=1,nclass times=times+CONJG(trace(iclass,igroup))*char_mat(irap, & which_irr(iclass))*nelem(iclass) ! write(6,*) igroup, irap, iclass, which_irr(iclass) ENDDO times=times/nsym cdum=" " IF (lri) cdum=ir_ram(irap) IF ((ABS(NINT(DBLE(times))-DBLE(times)) > 1.d-4).OR. & (ABS(AIMAG(times)) > eps) ) THEN IF (flag==1) WRITE(stdout,'(5x,"omega(",i3," -",i3,") = ",f12.1,2x,"[cm-1]",3x, "--> ?")') & istart(igroup), istart(igroup+1)-1, w1(istart(igroup)) ENDIF IF (ABS(times) > eps) THEN IF (ABS(NINT(DBLE(times))-1.d0) < 1.d-4) THEN IF (flag==1) WRITE(stdout,'(5x, "omega(",i3," -",i3,") = ",f12.1,2x,"[cm-1]",3x,"--> ",a19)') & istart(igroup), istart(igroup+1)-1, w1(istart(igroup)), & name_rap(irap)//" "//cdum name_rap_mode(igroup)=name_rap(irap) counter_s=counter DO imode=counter_s, counter_s+NINT(DBLE(char_mat(irap,1)))-1 IF (imode <= 3*nat) num_rap_mode(imode) = irap counter=counter+1 ENDDO ELSE IF (flag==1) WRITE(stdout,'(5x,"omega(",i3," -",i3,") = ",f12.1,2x,"[cm-1]",3x,"--> ",i3,a19)') & istart(igroup), istart(igroup+1)-1, & w1(istart(igroup)), NINT(DBLE(times)), & name_rap(irap)//" "//cdum name_rap_mode(igroup)=name_rap(irap) counter_s=counter DO imode=counter_s, counter_s+NINT(DBLE(times))*& NINT(DBLE(char_mat(irap,1)))-1 IF (imode <= 3 * nat) num_rap_mode(imode) = irap counter=counter+1 ENDDO END IF END IF END DO END DO IF (flag==1) WRITE( stdout, '(/,1x,74("*"))') DEALLOCATE(trace) DEALLOCATE(z) DEALLOCATE(w1) DEALLOCATE(rmode) DEALLOCATE(istart) RETURN END SUBROUTINE find_mode_sym PHonon/PH/psidspsi.f900000644000700200004540000002167312053145632013755 0ustar marsamoscm! ! Copyright (C) 2003-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !---------------------------------------------------------------------- subroutine psidspsi (ik, uact, pdsp) !----------========---------------------------------------------------- ! ! This routine calculates ! at q=0. The displacements are described by a vector uact. ! The result is stored in pdsp. The routine is called for each k point ! and for each pattern u. It computes simultaneously all the bands. ! ! USE kinds, ONLY : DP USE cell_base, ONLY : tpiba USE gvect, ONLY : g USE klist, ONLY : xk USE ions_base, ONLY : nat, ityp, ntyp => nsp USE lsda_mod, ONLY : lsda, current_spin, isk USE spin_orb, ONLY : lspinorb USE noncollin_module, ONLY : noncolin, npol USE wavefunctions_module, ONLY : evc USE wvfct, ONLY : nbnd, npw, npwx, igk USE uspp, ONLY: nkb, vkb, qq, qq_so USE uspp_param,ONLY : nh USE phus, ONLY : becp1, alphap USE control_ph, ONLY : lgamma implicit none ! ! The dummy variables ! integer, intent(in) :: ik ! input: the k point complex(DP) :: uact (3 * nat), pdsp(nbnd,nbnd) ! input: the pattern of displacements ! output: ! ! And the local variables ! integer :: na, nb, mu, nu, ikk, ikq, ig, igg, nt, ibnd, jbnd, ijkb0, & ikb, jkb, ih, jh, ipol, is ! counter on atoms ! counter on modes ! the point k ! the point k+q ! counter on G vectors ! auxiliary counter on G vectors ! counter on atomic types ! counter on bands ! auxiliary variable for counting ! counter on becp functions ! counter on becp functions ! counter on n index ! counter on m index ! counter on polarizations real(DP), parameter :: eps = 1.d-12 complex(DP), ALLOCATABLE :: ps1 (:,:), ps2 (:,:,:), aux (:), aux1(:,:), & dspsi(:,:) complex(DP), ALLOCATABLE :: ps1_nc(:,:,:), ps2_nc(:,:,:,:) ! the scalar product ! the scalar product ! a mesh space for psi ! the matrix dspsi logical :: ok ! used to save time if (noncolin) then allocate (ps1_nc ( nkb, npol, nbnd )) allocate (ps2_nc ( nkb, npol, 3, nbnd)) else allocate (ps1 ( nkb, nbnd )) allocate (ps2 ( nkb, 3, nbnd)) endif allocate (dspsi (npwx*npol, nbnd)) allocate (aux ( npwx*npol )) if (lgamma) then ikk = ik ikq = ik else call infomsg ('psidspsi', 'called for lgamma .eq. false') endif if (lsda) current_spin = isk (ikk) if (noncolin) then ps1_nc = (0.d0, 0.d0) ps2_nc = (0.d0, 0.d0) else ps1(:,:) = (0.d0, 0.d0) ps2(:,:,:) = (0.d0, 0.d0) endif pdsp(:,:) = (0.d0, 0.d0) dspsi = (0.d0,0.d0) ! ijkb0 = 0 do nt = 1, ntyp do na = 1, nat if (ityp (na) .eq.nt) then mu = 3 * (na - 1) if ( abs (uact (mu + 1) ) + & abs (uact (mu + 2) ) + & abs (uact (mu + 3) ) > eps) then do ih = 1, nh (nt) ikb = ijkb0 + ih do jh = 1, nh (nt) jkb = ijkb0 + jh do ipol = 1, 3 do ibnd = 1, nbnd if (noncolin) then if (lspinorb) then ps1_nc(ikb,1,ibnd)=ps1_nc(ikb,1,ibnd) + & (qq_so(ih,jh,1,nt)* & alphap(ipol,ik)%nc(jkb,1,ibnd)+ & qq_so(ih,jh,2,nt)* & alphap(ipol,ik)%nc(jkb,2,ibnd) )* & uact (mu + ipol) ps1_nc(ikb,2,ibnd)=ps1_nc(ikb,2,ibnd) + & (qq_so(ih,jh,3,nt)* & alphap(ipol,ik)%nc(jkb,1,ibnd)+ & qq_so(ih,jh,4,nt)* & alphap(ipol,ik)%nc(jkb,2,ibnd) )* & uact (mu + ipol) ps2_nc(ikb,1,ipol,ibnd)= & ps2_nc(ikb,1,ipol,ibnd) + & (qq_so (ih, jh, 1, nt) * & becp1(ik)%nc (jkb, 1, ibnd) + & qq_so (ih, jh, 2, nt) * & becp1(ik)%nc (jkb, 2, ibnd) )* & (0.d0, -1.d0)* uact (mu + ipol) * tpiba ps2_nc(ikb,2,ipol,ibnd)= & ps2_nc(ikb,2,ipol,ibnd) + & (qq_so (ih, jh, 3, nt) * & becp1(ik)%nc (jkb, 1, ibnd) + & qq_so (ih, jh, 4, nt) * & becp1(ik)%nc (jkb, 2, ibnd) )* & (0.d0, -1.d0)* uact (mu + ipol) * tpiba else do is=1,npol ps1_nc(ikb,is,ibnd)=ps1_nc(ikb,is,ibnd) + & qq(ih,jh,nt)* & alphap(ipol,ik)%nc(jkb,is,ibnd)* & uact (mu + ipol) ps2_nc(ikb,is,ipol,ibnd)= & ps2_nc(ikb,is,ipol,ibnd) + & qq (ih, jh, nt) *(0.d0, -1.d0)* & becp1(ik)%nc (jkb,is,ibnd) * & uact (mu + ipol) * tpiba enddo endif else ps1 (ikb, ibnd) = ps1 (ikb, ibnd) + & qq (ih, jh, nt) * & alphap(ipol,ik)%k(jkb,ibnd) * & uact (mu + ipol) ps2 (ikb, ipol, ibnd) = ps2 (ikb, ipol, ibnd) + & qq (ih, jh, nt) * & (0.d0, -1.d0) * & becp1(ik)%k (jkb, ibnd) * & uact (mu + ipol) * tpiba endif enddo enddo enddo enddo endif ijkb0= ijkb0 + nh (nt) endif enddo enddo ! ! This term is proportional to beta(k+q+G) ! if (nkb.gt.0) then if (noncolin) then call zgemm ('N', 'N', npw, nbnd*npol, nkb, & (1.d0, 0.d0), vkb, npwx, ps1_nc, nkb, (1.d0, 0.d0) , dspsi, npwx) else call zgemm ('N', 'N', npw, nbnd*npol, nkb, & (1.d0, 0.d0), vkb, npwx, ps1, nkb, (1.d0, 0.d0) , dspsi, npwx) ! dspsi = matmul(vkb,ps1)+ dspsi endif endif ! ! This term is proportional to (k+q+G)_\alpha*beta(k+q+G) ! do ikb = 1, nkb do ipol = 1, 3 ok = .false. do ibnd = 1, nbnd if (noncolin) then ok = ok.or. (ABS (ps2_nc (ikb, 1, ipol, ibnd) ) .gt.eps) & .or. (ABS (ps2_nc (ikb, 2, ipol, ibnd) ) .gt.eps) else ok = ok.or. (ABS (ps2 (ikb, ipol, ibnd) ) .gt.eps) endif enddo if (ok) then do ig = 1, npw igg = igk (ig) aux (ig) = vkb(ig, ikb) * & (xk(ipol, ik) + g(ipol, igg) ) enddo do ibnd = 1, nbnd if (noncolin) then dspsi(1:npw,ibnd) = ps2_nc(ikb,1,ipol,ibnd) * aux(1:npw) & + dspsi(1:npw,ibnd) dspsi(1+npwx:npw+npwx,ibnd) = ps2_nc(ikb,2,ipol,ibnd)* & aux(1:npw) + dspsi(1+npwx:npw+npwx,ibnd) else dspsi(1:npw,ibnd) = ps2(ikb,ipol,ibnd) * aux(1:npw) & + dspsi(1:npw,ibnd) endif enddo endif enddo enddo do ibnd = 1, nbnd do jbnd=1, nbnd pdsp(ibnd,jbnd) = & dot_product(evc(1:npwx*npol,ibnd),dspsi(1:npwx*npol,jbnd)) enddo enddo if (allocated(aux)) deallocate (aux) if (noncolin) then if (allocated(ps2_nc)) deallocate (ps2_nc) if (allocated(ps1_nc)) deallocate (ps1_nc) else if (allocated(ps2)) deallocate (ps2) if (allocated(ps1)) deallocate (ps1) endif if (allocated(dspsi)) deallocate (dspsi) return end subroutine psidspsi PHonon/PH/make.depend0000644000700200004540000015411412053145632013672 0ustar marsamoscmacfdtest.o : ../../Modules/kind.o add_dkmds.o : ../../Modules/becmod.o add_dkmds.o : ../../Modules/cell_base.o add_dkmds.o : ../../Modules/ions_base.o add_dkmds.o : ../../Modules/kind.o add_dkmds.o : ../../Modules/noncol.o add_dkmds.o : ../../Modules/recvec.o add_dkmds.o : ../../Modules/uspp.o add_dkmds.o : ../../Modules/wavefunctions.o add_dkmds.o : ../../PW/src/pwcom.o add_dkmds.o : phcom.o add_for_charges.o : ../../Modules/becmod.o add_for_charges.o : ../../Modules/cell_base.o add_for_charges.o : ../../Modules/ions_base.o add_for_charges.o : ../../Modules/kind.o add_for_charges.o : ../../Modules/noncol.o add_for_charges.o : ../../Modules/recvec.o add_for_charges.o : ../../Modules/uspp.o add_for_charges.o : ../../PW/src/pwcom.o add_for_charges.o : phcom.o add_zstar_ue.o : ../../Modules/io_files.o add_zstar_ue.o : ../../Modules/kind.o add_zstar_ue.o : ../../Modules/noncol.o add_zstar_ue.o : ../../Modules/uspp.o add_zstar_ue.o : ../../Modules/wavefunctions.o add_zstar_ue.o : ../../PW/src/pwcom.o add_zstar_ue.o : phcom.o add_zstar_ue_us.o : ../../Modules/io_files.o add_zstar_ue_us.o : ../../Modules/kind.o add_zstar_ue_us.o : ../../Modules/mp.o add_zstar_ue_us.o : ../../Modules/mp_global.o add_zstar_ue_us.o : ../../Modules/noncol.o add_zstar_ue_us.o : ../../Modules/uspp.o add_zstar_ue_us.o : ../../Modules/wavefunctions.o add_zstar_ue_us.o : ../../PW/src/pwcom.o add_zstar_ue_us.o : phcom.o addcore.o : ../../Modules/cell_base.o addcore.o : ../../Modules/fft_base.o addcore.o : ../../Modules/fft_interfaces.o addcore.o : ../../Modules/ions_base.o addcore.o : ../../Modules/kind.o addcore.o : ../../Modules/recvec.o addcore.o : ../../Modules/uspp.o addcore.o : phcom.o adddvepsi_us.o : ../../Modules/becmod.o adddvepsi_us.o : ../../Modules/control_flags.o adddvepsi_us.o : ../../Modules/ions_base.o adddvepsi_us.o : ../../Modules/kind.o adddvepsi_us.o : ../../Modules/noncol.o adddvepsi_us.o : ../../Modules/uspp.o adddvepsi_us.o : ../../PW/src/pwcom.o adddvepsi_us.o : phcom.o adddvscf.o : ../../Modules/ions_base.o adddvscf.o : ../../Modules/kind.o adddvscf.o : ../../Modules/noncol.o adddvscf.o : ../../Modules/uspp.o adddvscf.o : ../../PW/src/pwcom.o adddvscf.o : phcom.o addnlcc.o : ../../Modules/cell_base.o addnlcc.o : ../../Modules/fft_base.o addnlcc.o : ../../Modules/funct.o addnlcc.o : ../../Modules/ions_base.o addnlcc.o : ../../Modules/kind.o addnlcc.o : ../../Modules/mp.o addnlcc.o : ../../Modules/mp_global.o addnlcc.o : ../../Modules/noncol.o addnlcc.o : ../../Modules/recvec.o addnlcc.o : ../../PW/src/scf_mod.o addnlcc.o : phcom.o addnlcc_zstar_eu_us.o : ../../Modules/cell_base.o addnlcc_zstar_eu_us.o : ../../Modules/fft_base.o addnlcc_zstar_eu_us.o : ../../Modules/funct.o addnlcc_zstar_eu_us.o : ../../Modules/kind.o addnlcc_zstar_eu_us.o : ../../Modules/mp_global.o addnlcc_zstar_eu_us.o : ../../Modules/noncol.o addnlcc_zstar_eu_us.o : ../../Modules/recvec.o addnlcc_zstar_eu_us.o : ../../PW/src/pwcom.o addnlcc_zstar_eu_us.o : ../../PW/src/scf_mod.o addnlcc_zstar_eu_us.o : phcom.o addusdbec.o : ../../Modules/becmod.o addusdbec.o : ../../Modules/ions_base.o addusdbec.o : ../../Modules/kind.o addusdbec.o : ../../Modules/mp_global.o addusdbec.o : ../../Modules/uspp.o addusdbec.o : ../../PW/src/pwcom.o addusdbec.o : phcom.o addusdbec_nc.o : ../../Modules/becmod.o addusdbec_nc.o : ../../Modules/ions_base.o addusdbec_nc.o : ../../Modules/kind.o addusdbec_nc.o : ../../Modules/mp_global.o addusdbec_nc.o : ../../Modules/noncol.o addusdbec_nc.o : ../../Modules/uspp.o addusdbec_nc.o : ../../PW/src/pwcom.o addusdbec_nc.o : phcom.o addusddens.o : ../../Modules/cell_base.o addusddens.o : ../../Modules/fft_base.o addusddens.o : ../../Modules/fft_interfaces.o addusddens.o : ../../Modules/ions_base.o addusddens.o : ../../Modules/kind.o addusddens.o : ../../Modules/noncol.o addusddens.o : ../../Modules/paw_variables.o addusddens.o : ../../Modules/recvec.o addusddens.o : ../../Modules/uspp.o addusddens.o : ../../Modules/wavefunctions.o addusddens.o : phcom.o addusddense.o : ../../Modules/fft_base.o addusddense.o : ../../Modules/fft_interfaces.o addusddense.o : ../../Modules/ions_base.o addusddense.o : ../../Modules/kind.o addusddense.o : ../../Modules/noncol.o addusddense.o : ../../Modules/recvec.o addusddense.o : ../../Modules/uspp.o addusddense.o : phcom.o addusdynmat.o : ../../Modules/ions_base.o addusdynmat.o : ../../Modules/kind.o addusdynmat.o : ../../Modules/noncol.o addusdynmat.o : ../../Modules/uspp.o addusdynmat.o : ../../PW/src/pwcom.o addusdynmat.o : phcom.o addusldos.o : ../../Modules/fft_base.o addusldos.o : ../../Modules/fft_interfaces.o addusldos.o : ../../Modules/ions_base.o addusldos.o : ../../Modules/kind.o addusldos.o : ../../Modules/noncol.o addusldos.o : ../../Modules/recvec.o addusldos.o : ../../Modules/uspp.o addusldos.o : ../../Modules/wavefunctions.o allocate_part.o : phcom.o allocate_pert.o : ../../Modules/ions_base.o allocate_pert.o : phcom.o allocate_phq.o : ../../Modules/becmod.o allocate_phq.o : ../../Modules/fft_base.o allocate_phq.o : ../../Modules/ions_base.o allocate_phq.o : ../../Modules/kind.o allocate_phq.o : ../../Modules/noncol.o allocate_phq.o : ../../Modules/paw_variables.o allocate_phq.o : ../../Modules/recvec.o allocate_phq.o : ../../Modules/uspp.o allocate_phq.o : ../../Modules/wavefunctions.o allocate_phq.o : ../../PW/src/pwcom.o allocate_phq.o : elph.o allocate_phq.o : phcom.o allocate_phq.o : ramanm.o apply_dpot.o : ../../Modules/kind.o apply_dpot.o : ../../Modules/noncol.o apply_dpot.o : ../../PW/src/pwcom.o bcast_ph_input.o : ../../Modules/control_flags.o bcast_ph_input.o : ../../Modules/input_parameters.o bcast_ph_input.o : ../../Modules/io_files.o bcast_ph_input.o : ../../Modules/io_global.o bcast_ph_input.o : ../../Modules/ions_base.o bcast_ph_input.o : ../../Modules/mp.o bcast_ph_input.o : ../../Modules/mp_global.o bcast_ph_input.o : ../../Modules/run_info.o bcast_ph_input.o : dfile_star.o bcast_ph_input.o : elph.o bcast_ph_input.o : phcom.o bcast_ph_input.o : ramanm.o ccg_psi.o : ../../Modules/kind.o ccg_psi.o : ../../Modules/noncol.o cch_psi_all.o : ../../Modules/becmod.o cch_psi_all.o : ../../Modules/kind.o cch_psi_all.o : ../../Modules/mp.o cch_psi_all.o : ../../Modules/mp_global.o cch_psi_all.o : ../../Modules/noncol.o cch_psi_all.o : ../../Modules/uspp.o cch_psi_all.o : ../../PW/src/pwcom.o cch_psi_all.o : phcom.o cft_wave.o : ../../Modules/fft_base.o cft_wave.o : ../../Modules/fft_interfaces.o cft_wave.o : ../../Modules/kind.o cft_wave.o : ../../Modules/noncol.o cft_wave.o : ../../Modules/recvec.o cft_wave.o : ../../PW/src/pwcom.o cft_wave.o : phcom.o cg_psi.o : ../../Modules/kind.o cg_psi.o : ../../Modules/noncol.o cgsolve_all.o : ../../Modules/control_flags.o cgsolve_all.o : ../../Modules/kind.o cgsolve_all.o : ../../Modules/mp.o cgsolve_all.o : ../../Modules/mp_global.o cgsolve_all.o : ../../Modules/recvec.o cgsolve_all_imfreq.o : ../../Modules/kind.o cgsolve_all_imfreq.o : ../../Modules/mp.o ch_psi_all.o : ../../Modules/becmod.o ch_psi_all.o : ../../Modules/control_flags.o ch_psi_all.o : ../../Modules/kind.o ch_psi_all.o : ../../Modules/mp.o ch_psi_all.o : ../../Modules/mp_global.o ch_psi_all.o : ../../Modules/noncol.o ch_psi_all.o : ../../Modules/uspp.o ch_psi_all.o : ../../Modules/wavefunctions.o ch_psi_all.o : ../../PW/src/pwcom.o ch_psi_all.o : ../../PW/src/realus.o ch_psi_all.o : phcom.o check_initial_status.o : ../../Modules/control_flags.o check_initial_status.o : ../../Modules/io_files.o check_initial_status.o : ../../Modules/io_global.o check_initial_status.o : ../../Modules/ions_base.o check_initial_status.o : ../../Modules/mp.o check_initial_status.o : ../../Modules/mp_global.o check_initial_status.o : ../../Modules/xml_io_base.o check_initial_status.o : ../../PW/src/io_rho_xml.o check_initial_status.o : ../../PW/src/pwcom.o check_initial_status.o : ../../PW/src/scf_mod.o check_initial_status.o : ../../PW/src/symm_base.o check_initial_status.o : acfdtest.o check_initial_status.o : elph.o check_initial_status.o : ph_restart.o check_initial_status.o : phcom.o check_initial_status.o : save_ph_input.o check_q_points_sym.o : ../../Modules/kind.o check_restart_recover.o : ../../Modules/io_files.o chi_test.o : ../../Modules/fft_base.o chi_test.o : ../../Modules/kind.o chi_test.o : ../../Modules/wavefunctions.o chi_test.o : ../../PW/src/pwcom.o chi_test.o : phcom.o chi_test.o : ramanm.o clean_pw_ph.o : ../../Modules/control_flags.o clean_pw_ph.o : ../../Modules/kind.o clean_pw_ph.o : phcom.o clean_pw_ph.o : save_ph_input.o clinear.o : ../../Modules/kind.o close_phq.o : ../../Modules/control_flags.o close_phq.o : ../../Modules/io_files.o close_phq.o : ../../Modules/io_global.o close_phq.o : ../../Modules/mp_global.o close_phq.o : ../../Modules/paw_variables.o close_phq.o : ../../Modules/uspp.o close_phq.o : elph.o close_phq.o : phcom.o close_phq.o : ramanm.o close_phq.o : write_rec.o commutator_Hx_psi.o : ../../Modules/becmod.o commutator_Hx_psi.o : ../../Modules/cell_base.o commutator_Hx_psi.o : ../../Modules/control_flags.o commutator_Hx_psi.o : ../../Modules/io_global.o commutator_Hx_psi.o : ../../Modules/ions_base.o commutator_Hx_psi.o : ../../Modules/kind.o commutator_Hx_psi.o : ../../Modules/noncol.o commutator_Hx_psi.o : ../../Modules/recvec.o commutator_Hx_psi.o : ../../Modules/uspp.o commutator_Hx_psi.o : ../../Modules/wavefunctions.o commutator_Hx_psi.o : ../../PW/src/pwcom.o compute_alphasum.o : ../../Modules/ions_base.o compute_alphasum.o : ../../Modules/kind.o compute_alphasum.o : ../../Modules/noncol.o compute_alphasum.o : ../../Modules/paw_variables.o compute_alphasum.o : ../../Modules/uspp.o compute_alphasum.o : ../../PW/src/pwcom.o compute_alphasum.o : phcom.o compute_becalp.o : ../../Modules/becmod.o compute_becalp.o : ../../Modules/cell_base.o compute_becalp.o : ../../Modules/io_files.o compute_becalp.o : ../../Modules/kind.o compute_becalp.o : ../../Modules/noncol.o compute_becalp.o : ../../Modules/paw_variables.o compute_becalp.o : ../../Modules/recvec.o compute_becalp.o : ../../Modules/uspp.o compute_becalp.o : ../../PW/src/pwcom.o compute_becalp.o : phcom.o compute_becsum_ph.o : ../../Modules/ions_base.o compute_becsum_ph.o : ../../Modules/kind.o compute_becsum_ph.o : ../../Modules/noncol.o compute_becsum_ph.o : ../../Modules/paw_variables.o compute_becsum_ph.o : ../../Modules/uspp.o compute_becsum_ph.o : ../../PW/src/pwcom.o compute_becsum_ph.o : phcom.o compute_drhous.o : ../../Modules/becmod.o compute_drhous.o : ../../Modules/fft_base.o compute_drhous.o : ../../Modules/fft_interfaces.o compute_drhous.o : ../../Modules/io_files.o compute_drhous.o : ../../Modules/ions_base.o compute_drhous.o : ../../Modules/kind.o compute_drhous.o : ../../Modules/recvec.o compute_drhous.o : ../../Modules/uspp.o compute_drhous.o : ../../Modules/wavefunctions.o compute_drhous.o : ../../PW/src/pwcom.o compute_drhous.o : phcom.o compute_drhous_nc.o : ../../Modules/becmod.o compute_drhous_nc.o : ../../Modules/fft_base.o compute_drhous_nc.o : ../../Modules/fft_interfaces.o compute_drhous_nc.o : ../../Modules/io_files.o compute_drhous_nc.o : ../../Modules/ions_base.o compute_drhous_nc.o : ../../Modules/kind.o compute_drhous_nc.o : ../../Modules/noncol.o compute_drhous_nc.o : ../../Modules/recvec.o compute_drhous_nc.o : ../../Modules/uspp.o compute_drhous_nc.o : ../../Modules/wavefunctions.o compute_drhous_nc.o : ../../PW/src/pwcom.o compute_drhous_nc.o : phcom.o compute_dvloc.o : ../../Modules/cell_base.o compute_dvloc.o : ../../Modules/fft_base.o compute_dvloc.o : ../../Modules/fft_interfaces.o compute_dvloc.o : ../../Modules/ions_base.o compute_dvloc.o : ../../Modules/kind.o compute_dvloc.o : ../../Modules/recvec.o compute_dvloc.o : phcom.o compute_nldyn.o : ../../Modules/becmod.o compute_nldyn.o : ../../Modules/ions_base.o compute_nldyn.o : ../../Modules/kind.o compute_nldyn.o : ../../Modules/mp.o compute_nldyn.o : ../../Modules/mp_global.o compute_nldyn.o : ../../Modules/noncol.o compute_nldyn.o : ../../Modules/uspp.o compute_nldyn.o : ../../PW/src/pwcom.o compute_nldyn.o : phcom.o compute_vsgga.o : ../../Modules/cell_base.o compute_vsgga.o : ../../Modules/constants.o compute_vsgga.o : ../../Modules/fft_base.o compute_vsgga.o : ../../Modules/funct.o compute_vsgga.o : ../../Modules/kind.o compute_vsgga.o : ../../Modules/noncol.o compute_vsgga.o : ../../Modules/recvec.o compute_vsgga.o : ../../PW/src/pwcom.o compute_weight.o : ../../Modules/kind.o compute_weight.o : ../../Modules/paw_variables.o compute_weight.o : ../../PW/src/pwcom.o compute_weight.o : phcom.o d2ionq.o : ../../Modules/constants.o d2ionq.o : ../../Modules/io_global.o d2ionq.o : ../../Modules/kind.o d2ionq.o : ../../Modules/mp.o d2ionq.o : ../../Modules/mp_global.o d2mxc.o : ../../Modules/kind.o davcio_drho.o : ../../Modules/fft_base.o davcio_drho.o : ../../Modules/io_global.o davcio_drho.o : ../../Modules/kind.o davcio_drho.o : ../../Modules/mp.o davcio_drho.o : ../../Modules/mp_global.o davcio_drho.o : ../../Modules/noncol.o davcio_drho.o : ../../Modules/paw_variables.o davcio_drho.o : phcom.o deallocate_part.o : phcom.o deallocate_phq.o : ../../Modules/becmod.o deallocate_phq.o : ../../Modules/noncol.o deallocate_phq.o : ../../Modules/wavefunctions.o deallocate_phq.o : elph.o deallocate_phq.o : phcom.o deallocate_phq.o : ramanm.o dfile_autoname.o : ../../Modules/io_files.o dfile_autoname.o : ../../Modules/io_global.o dfile_autoname.o : ../../Modules/kind.o dfile_star.o : ../../Modules/cell_base.o dfile_star.o : ../../Modules/constants.o dfile_star.o : ../../Modules/fft_base.o dfile_star.o : ../../Modules/io_files.o dfile_star.o : ../../Modules/io_global.o dfile_star.o : ../../Modules/ions_base.o dfile_star.o : ../../Modules/kind.o dfile_star.o : ../../Modules/mp.o dfile_star.o : ../../Modules/mp_global.o dfile_star.o : ../../Modules/noncol.o dfile_star.o : ../../Modules/wrappers.o dfile_star.o : ../../PW/src/pwcom.o dfile_star.o : ../../PW/src/symm_base.o dfile_star.o : dfile_autoname.o dfile_star.o : phcom.o dfile_star.o : save_ph_input.o dgradcorr.o : ../../Modules/constants.o dgradcorr.o : ../../Modules/control_flags.o dgradcorr.o : ../../Modules/fft_base.o dgradcorr.o : ../../Modules/fft_interfaces.o dgradcorr.o : ../../Modules/kind.o dgradcorr.o : ../../Modules/noncol.o dgradcorr.o : ../../Modules/recvec.o dgradcorr.o : ../../PW/src/pwcom.o dgradcorr.o : phcom.o dhdrhopsi.o : ../../Modules/becmod.o dhdrhopsi.o : ../../Modules/cell_base.o dhdrhopsi.o : ../../Modules/fft_base.o dhdrhopsi.o : ../../Modules/io_files.o dhdrhopsi.o : ../../Modules/kind.o dhdrhopsi.o : ../../Modules/mp.o dhdrhopsi.o : ../../Modules/mp_global.o dhdrhopsi.o : ../../Modules/uspp.o dhdrhopsi.o : ../../Modules/wavefunctions.o dhdrhopsi.o : ../../PW/src/pwcom.o dhdrhopsi.o : phcom.o dhdrhopsi.o : ramanm.o dielec.o : ../../Modules/cell_base.o dielec.o : ../../Modules/constants.o dielec.o : ../../Modules/io_global.o dielec.o : ../../Modules/kind.o dielec.o : ../../Modules/mp.o dielec.o : ../../Modules/mp_global.o dielec.o : ../../Modules/noncol.o dielec.o : ../../PW/src/pwcom.o dielec.o : ../../PW/src/symme.o dielec.o : phcom.o dielec_test.o : ../../Modules/cell_base.o dielec_test.o : ../../Modules/constants.o dielec_test.o : ../../Modules/io_files.o dielec_test.o : ../../Modules/kind.o dielec_test.o : ../../Modules/mp.o dielec_test.o : ../../Modules/mp_global.o dielec_test.o : ../../Modules/wavefunctions.o dielec_test.o : ../../PW/src/pwcom.o dielec_test.o : ../../PW/src/symme.o dielec_test.o : phcom.o dielec_test.o : ramanm.o drho.o : ../../Modules/becmod.o drho.o : ../../Modules/cell_base.o drho.o : ../../Modules/fft_base.o drho.o : ../../Modules/ions_base.o drho.o : ../../Modules/kind.o drho.o : ../../Modules/mp.o drho.o : ../../Modules/mp_global.o drho.o : ../../Modules/noncol.o drho.o : ../../Modules/paw_variables.o drho.o : ../../Modules/recvec.o drho.o : ../../Modules/uspp.o drho.o : ../../PW/src/pwcom.o drho.o : phcom.o drhodv.o : ../../Modules/becmod.o drhodv.o : ../../Modules/cell_base.o drhodv.o : ../../Modules/fft_base.o drhodv.o : ../../Modules/io_files.o drhodv.o : ../../Modules/io_global.o drhodv.o : ../../Modules/ions_base.o drhodv.o : ../../Modules/kind.o drhodv.o : ../../Modules/mp.o drhodv.o : ../../Modules/mp_global.o drhodv.o : ../../Modules/noncol.o drhodv.o : ../../Modules/recvec.o drhodv.o : ../../Modules/uspp.o drhodv.o : ../../PW/src/pwcom.o drhodv.o : phcom.o drhodvloc.o : ../../Modules/cell_base.o drhodvloc.o : ../../Modules/fft_base.o drhodvloc.o : ../../Modules/ions_base.o drhodvloc.o : ../../Modules/kind.o drhodvloc.o : ../../Modules/mp.o drhodvloc.o : ../../Modules/mp_global.o drhodvloc.o : ../../Modules/noncol.o drhodvloc.o : ../../PW/src/pwcom.o drhodvnl.o : ../../Modules/becmod.o drhodvnl.o : ../../Modules/ions_base.o drhodvnl.o : ../../Modules/kind.o drhodvnl.o : ../../Modules/mp.o drhodvnl.o : ../../Modules/mp_global.o drhodvnl.o : ../../Modules/noncol.o drhodvnl.o : ../../Modules/uspp.o drhodvnl.o : ../../PW/src/pwcom.o drhodvnl.o : phcom.o drhodvus.o : ../../Modules/cell_base.o drhodvus.o : ../../Modules/fft_base.o drhodvus.o : ../../Modules/io_global.o drhodvus.o : ../../Modules/ions_base.o drhodvus.o : ../../Modules/kind.o drhodvus.o : ../../Modules/mp.o drhodvus.o : ../../Modules/mp_global.o drhodvus.o : ../../Modules/noncol.o drhodvus.o : ../../Modules/paw_variables.o drhodvus.o : ../../Modules/uspp.o drhodvus.o : phcom.o dv_of_drho.o : ../../Modules/cell_base.o dv_of_drho.o : ../../Modules/constants.o dv_of_drho.o : ../../Modules/control_flags.o dv_of_drho.o : ../../Modules/fft_base.o dv_of_drho.o : ../../Modules/fft_interfaces.o dv_of_drho.o : ../../Modules/funct.o dv_of_drho.o : ../../Modules/kind.o dv_of_drho.o : ../../Modules/noncol.o dv_of_drho.o : ../../Modules/recvec.o dv_of_drho.o : ../../PW/src/scf_mod.o dv_of_drho.o : phcom.o dvanqq.o : ../../Modules/cell_base.o dvanqq.o : ../../Modules/fft_base.o dvanqq.o : ../../Modules/fft_interfaces.o dvanqq.o : ../../Modules/ions_base.o dvanqq.o : ../../Modules/kind.o dvanqq.o : ../../Modules/mp.o dvanqq.o : ../../Modules/mp_global.o dvanqq.o : ../../Modules/noncol.o dvanqq.o : ../../Modules/recvec.o dvanqq.o : ../../Modules/uspp.o dvanqq.o : ../../PW/src/pwcom.o dvanqq.o : ../../PW/src/scf_mod.o dvanqq.o : phcom.o dvkb3.o : ../../Modules/cell_base.o dvkb3.o : ../../Modules/ions_base.o dvkb3.o : ../../Modules/kind.o dvkb3.o : ../../Modules/recvec.o dvkb3.o : ../../Modules/uspp.o dvkb3.o : ../../Modules/wavefunctions.o dvkb3.o : ../../PW/src/pwcom.o dvkb3.o : phcom.o dvpsi_e.o : ../../Modules/becmod.o dvpsi_e.o : ../../Modules/cell_base.o dvpsi_e.o : ../../Modules/io_global.o dvpsi_e.o : ../../Modules/kind.o dvpsi_e.o : ../../Modules/noncol.o dvpsi_e.o : ../../Modules/recvec.o dvpsi_e.o : ../../Modules/uspp.o dvpsi_e.o : ../../Modules/wavefunctions.o dvpsi_e.o : ../../PW/src/pwcom.o dvpsi_e.o : phcom.o dvpsi_e.o : ramanm.o dvpsi_e2.o : ../../Modules/cell_base.o dvpsi_e2.o : ../../Modules/fft_base.o dvpsi_e2.o : ../../Modules/io_files.o dvpsi_e2.o : ../../Modules/kind.o dvpsi_e2.o : ../../Modules/mp.o dvpsi_e2.o : ../../Modules/mp_global.o dvpsi_e2.o : ../../Modules/recvec.o dvpsi_e2.o : ../../Modules/wavefunctions.o dvpsi_e2.o : ../../PW/src/pwcom.o dvpsi_e2.o : ../../PW/src/scf_mod.o dvpsi_e2.o : phcom.o dvpsi_e2.o : ramanm.o dvqpsi_us.o : ../../Modules/cell_base.o dvqpsi_us.o : ../../Modules/fft_base.o dvqpsi_us.o : ../../Modules/fft_interfaces.o dvqpsi_us.o : ../../Modules/ions_base.o dvqpsi_us.o : ../../Modules/kind.o dvqpsi_us.o : ../../Modules/noncol.o dvqpsi_us.o : ../../Modules/recvec.o dvqpsi_us.o : ../../Modules/uspp.o dvqpsi_us.o : ../../Modules/wavefunctions.o dvqpsi_us.o : ../../PW/src/pwcom.o dvqpsi_us.o : phcom.o dvqpsi_us_only.o : ../../Modules/cell_base.o dvqpsi_us_only.o : ../../Modules/ions_base.o dvqpsi_us_only.o : ../../Modules/kind.o dvqpsi_us_only.o : ../../Modules/noncol.o dvqpsi_us_only.o : ../../Modules/recvec.o dvqpsi_us_only.o : ../../Modules/uspp.o dvqpsi_us_only.o : ../../PW/src/pwcom.o dvqpsi_us_only.o : phcom.o dyndia.o : ../../Modules/constants.o dyndia.o : ../../Modules/io_global.o dyndia.o : ../../Modules/kind.o dyndia.o : io_dyn_mat.o dyndia.o : phcom.o dynmat.o : ../../Modules/constants.o dynmat.o : ../../Modules/environment.o dynmat.o : ../../Modules/io_global.o dynmat.o : ../../Modules/kind.o dynmat.o : ../../Modules/mp.o dynmat.o : ../../Modules/mp_global.o dynmat.o : io_dyn_mat.o dynmat0.o : ../../Modules/cell_base.o dynmat0.o : ../../Modules/control_flags.o dynmat0.o : ../../Modules/ions_base.o dynmat0.o : ../../Modules/kind.o dynmat0.o : ../../Modules/recvec.o dynmat0.o : ../../PW/src/symm_base.o dynmat0.o : ph_restart.o dynmat0.o : phcom.o dynmat_us.o : ../../Modules/becmod.o dynmat_us.o : ../../Modules/cell_base.o dynmat_us.o : ../../Modules/constants.o dynmat_us.o : ../../Modules/fft_base.o dynmat_us.o : ../../Modules/fft_interfaces.o dynmat_us.o : ../../Modules/io_files.o dynmat_us.o : ../../Modules/io_global.o dynmat_us.o : ../../Modules/ions_base.o dynmat_us.o : ../../Modules/kind.o dynmat_us.o : ../../Modules/mp.o dynmat_us.o : ../../Modules/mp_global.o dynmat_us.o : ../../Modules/noncol.o dynmat_us.o : ../../Modules/recvec.o dynmat_us.o : ../../Modules/uspp.o dynmat_us.o : ../../Modules/wavefunctions.o dynmat_us.o : ../../PW/src/pwcom.o dynmat_us.o : ../../PW/src/scf_mod.o dynmat_us.o : phcom.o dynmatcc.o : ../../Modules/cell_base.o dynmatcc.o : ../../Modules/constants.o dynmatcc.o : ../../Modules/fft_base.o dynmatcc.o : ../../Modules/fft_interfaces.o dynmatcc.o : ../../Modules/ions_base.o dynmatcc.o : ../../Modules/kind.o dynmatcc.o : ../../Modules/mp.o dynmatcc.o : ../../Modules/mp_global.o dynmatcc.o : ../../Modules/recvec.o dynmatcc.o : ../../PW/src/pwcom.o dynmatcc.o : ../../PW/src/scf_mod.o dynmatcc.o : phcom.o dynmatrix.o : ../../Modules/cell_base.o dynmatrix.o : ../../Modules/constants.o dynmatrix.o : ../../Modules/control_flags.o dynmatrix.o : ../../Modules/io_global.o dynmatrix.o : ../../Modules/ions_base.o dynmatrix.o : ../../Modules/kind.o dynmatrix.o : ../../Modules/noncol.o dynmatrix.o : ../../Modules/run_info.o dynmatrix.o : ../../PW/src/symm_base.o dynmatrix.o : dfile_star.o dynmatrix.o : io_dyn_mat.o dynmatrix.o : ph_restart.o dynmatrix.o : phcom.o dynmatrix.o : ramanm.o ef_shift.o : ../../Modules/cell_base.o ef_shift.o : ../../Modules/fft_base.o ef_shift.o : ../../Modules/fft_interfaces.o ef_shift.o : ../../Modules/io_global.o ef_shift.o : ../../Modules/ions_base.o ef_shift.o : ../../Modules/kind.o ef_shift.o : ../../Modules/mp.o ef_shift.o : ../../Modules/mp_global.o ef_shift.o : ../../Modules/noncol.o ef_shift.o : ../../Modules/recvec.o ef_shift.o : ../../Modules/uspp.o ef_shift.o : ../../Modules/wavefunctions.o ef_shift.o : ../../PW/src/pwcom.o ef_shift.o : phcom.o el_opt.o : ../../Modules/cell_base.o el_opt.o : ../../Modules/constants.o el_opt.o : ../../Modules/fft_base.o el_opt.o : ../../Modules/io_global.o el_opt.o : ../../Modules/ions_base.o el_opt.o : ../../Modules/kind.o el_opt.o : ../../Modules/mp.o el_opt.o : ../../Modules/mp_global.o el_opt.o : ../../PW/src/pwcom.o el_opt.o : ../../PW/src/scf_mod.o el_opt.o : ../../PW/src/symme.o el_opt.o : phcom.o el_opt.o : ramanm.o el_ph_collect.o : ../../Modules/io_global.o el_ph_collect.o : ../../Modules/ions_base.o el_ph_collect.o : ../../Modules/kind.o el_ph_collect.o : ../../Modules/mp.o el_ph_collect.o : ../../Modules/mp_global.o el_ph_collect.o : ../../PW/src/pwcom.o elph.o : ../../Modules/kind.o elphon.o : ../../Modules/cell_base.o elphon.o : ../../Modules/constants.o elphon.o : ../../Modules/control_flags.o elphon.o : ../../Modules/fft_base.o elphon.o : ../../Modules/io_files.o elphon.o : ../../Modules/io_global.o elphon.o : ../../Modules/ions_base.o elphon.o : ../../Modules/kind.o elphon.o : ../../Modules/mp.o elphon.o : ../../Modules/mp_global.o elphon.o : ../../Modules/noncol.o elphon.o : ../../Modules/parameters.o elphon.o : ../../Modules/paw_variables.o elphon.o : ../../Modules/recvec.o elphon.o : ../../Modules/uspp.o elphon.o : ../../Modules/wavefunctions.o elphon.o : ../../PW/src/pwcom.o elphon.o : ../../PW/src/start_k.o elphon.o : ../../PW/src/symm_base.o elphon.o : dfile_star.o elphon.o : elph.o elphon.o : phcom.o elphon.o : save_ph_input.o ep_matrix_element_wannier.o : ../../Modules/cell_base.o ep_matrix_element_wannier.o : ../../Modules/fft_base.o ep_matrix_element_wannier.o : ../../Modules/fft_interfaces.o ep_matrix_element_wannier.o : ../../Modules/io_files.o ep_matrix_element_wannier.o : ../../Modules/io_global.o ep_matrix_element_wannier.o : ../../Modules/ions_base.o ep_matrix_element_wannier.o : ../../Modules/kind.o ep_matrix_element_wannier.o : ../../Modules/mp.o ep_matrix_element_wannier.o : ../../Modules/mp_global.o ep_matrix_element_wannier.o : ../../Modules/noncol.o ep_matrix_element_wannier.o : ../../Modules/recvec.o ep_matrix_element_wannier.o : ../../Modules/uspp.o ep_matrix_element_wannier.o : ../../Modules/wavefunctions.o ep_matrix_element_wannier.o : ../../PW/src/pwcom.o ep_matrix_element_wannier.o : ../../PW/src/symm_base.o ep_matrix_element_wannier.o : elph.o ep_matrix_element_wannier.o : phcom.o find_irrep.o : ../../Modules/control_flags.o find_irrep.o : ../../Modules/ions_base.o find_irrep.o : ../../Modules/kind.o find_irrep.o : ../../PW/src/symm_base.o find_irrep.o : phcom.o find_mode_sym.o : ../../Modules/constants.o find_mode_sym.o : ../../Modules/io_global.o find_mode_sym.o : ../../Modules/ions_base.o find_mode_sym.o : ../../Modules/kind.o find_mode_sym.o : ../../Modules/noncol.o find_mode_sym.o : ../../PW/src/pwcom.o generate_dynamical_matrix_c.o : ../../Modules/kind.o generate_effective_charges_c.o : ../../Modules/io_global.o generate_effective_charges_c.o : ../../Modules/kind.o generate_effective_charges_c.o : ../../PW/src/symme.o gmressolve_all.o : ../../Modules/kind.o gmressolve_all.o : ../../Modules/mp.o gmressolve_all.o : ../../Modules/mp_global.o h_psiq.o : ../../Modules/becmod.o h_psiq.o : ../../Modules/control_flags.o h_psiq.o : ../../Modules/fft_base.o h_psiq.o : ../../Modules/fft_interfaces.o h_psiq.o : ../../Modules/kind.o h_psiq.o : ../../Modules/noncol.o h_psiq.o : ../../Modules/recvec.o h_psiq.o : ../../Modules/uspp.o h_psiq.o : ../../Modules/wavefunctions.o h_psiq.o : ../../PW/src/pwcom.o h_psiq.o : ../../PW/src/realus.o h_psiq.o : ../../PW/src/scf_mod.o h_psiq.o : phcom.o hdiag.o : ../../Modules/cell_base.o hdiag.o : ../../Modules/kind.o hdiag.o : ../../Modules/noncol.o hdiag.o : ../../Modules/recvec.o hdiag.o : ../../Modules/uspp.o hdiag.o : ../../Modules/wavefunctions.o hdiag.o : ../../PW/src/pwcom.o hdiag.o : ramanm.o incdrhoscf.o : ../../Modules/cell_base.o incdrhoscf.o : ../../Modules/fft_base.o incdrhoscf.o : ../../Modules/fft_interfaces.o incdrhoscf.o : ../../Modules/ions_base.o incdrhoscf.o : ../../Modules/kind.o incdrhoscf.o : ../../Modules/recvec.o incdrhoscf.o : ../../Modules/uspp.o incdrhoscf.o : ../../Modules/wavefunctions.o incdrhoscf.o : ../../PW/src/pwcom.o incdrhoscf.o : phcom.o incdrhoscf_nc.o : ../../Modules/cell_base.o incdrhoscf_nc.o : ../../Modules/fft_base.o incdrhoscf_nc.o : ../../Modules/fft_interfaces.o incdrhoscf_nc.o : ../../Modules/ions_base.o incdrhoscf_nc.o : ../../Modules/kind.o incdrhoscf_nc.o : ../../Modules/noncol.o incdrhoscf_nc.o : ../../Modules/recvec.o incdrhoscf_nc.o : ../../Modules/uspp.o incdrhoscf_nc.o : ../../Modules/wavefunctions.o incdrhoscf_nc.o : ../../PW/src/pwcom.o incdrhoscf_nc.o : phcom.o incdrhous.o : ../../Modules/becmod.o incdrhous.o : ../../Modules/cell_base.o incdrhous.o : ../../Modules/fft_base.o incdrhous.o : ../../Modules/fft_interfaces.o incdrhous.o : ../../Modules/ions_base.o incdrhous.o : ../../Modules/kind.o incdrhous.o : ../../Modules/mp.o incdrhous.o : ../../Modules/mp_global.o incdrhous.o : ../../Modules/noncol.o incdrhous.o : ../../Modules/recvec.o incdrhous.o : ../../Modules/uspp.o incdrhous.o : ../../PW/src/pwcom.o incdrhous.o : phcom.o incdrhous_nc.o : ../../Modules/becmod.o incdrhous_nc.o : ../../Modules/cell_base.o incdrhous_nc.o : ../../Modules/fft_base.o incdrhous_nc.o : ../../Modules/fft_interfaces.o incdrhous_nc.o : ../../Modules/ions_base.o incdrhous_nc.o : ../../Modules/kind.o incdrhous_nc.o : ../../Modules/mp.o incdrhous_nc.o : ../../Modules/mp_global.o incdrhous_nc.o : ../../Modules/noncol.o incdrhous_nc.o : ../../Modules/recvec.o incdrhous_nc.o : ../../Modules/uspp.o incdrhous_nc.o : ../../PW/src/pwcom.o incdrhous_nc.o : phcom.o init_representations.o : ../../Modules/cell_base.o init_representations.o : ../../Modules/control_flags.o init_representations.o : ../../Modules/ions_base.o init_representations.o : ../../Modules/kind.o init_representations.o : ../../Modules/mp.o init_representations.o : ../../Modules/mp_global.o init_representations.o : ../../Modules/noncol.o init_representations.o : ../../PW/src/pwcom.o init_representations.o : ../../PW/src/symm_base.o init_representations.o : ph_restart.o init_representations.o : phcom.o initialize_ph.o : ../../PW/src/pwcom.o initialize_ph.o : ph_restart.o initialize_ph.o : phcom.o io_dyn_mat.o : ../../Modules/constants.o io_dyn_mat.o : ../../Modules/io_global.o io_dyn_mat.o : ../../Modules/kind.o io_dyn_mat.o : ../../Modules/mp.o io_dyn_mat.o : ../../Modules/mp_global.o io_dyn_mat.o : ../../iotk/src/iotk_module.o io_dyn_mat_old.o : ../../Modules/cell_base.o io_dyn_mat_old.o : ../../Modules/constants.o io_dyn_mat_old.o : ../../Modules/io_global.o io_dyn_mat_old.o : ../../Modules/ions_base.o io_dyn_mat_old.o : ../../Modules/kind.o io_dyn_mat_old.o : ../../Modules/mp.o io_dyn_mat_old.o : ../../Modules/run_info.o io_pattern.o : ../../Modules/cell_base.o io_pattern.o : ../../Modules/io_files.o io_pattern.o : ../../Modules/io_global.o io_pattern.o : ../../Modules/kind.o io_pattern.o : dfile_autoname.o localdos.o : ../../Modules/becmod.o localdos.o : ../../Modules/cell_base.o localdos.o : ../../Modules/fft_base.o localdos.o : ../../Modules/fft_interfaces.o localdos.o : ../../Modules/io_files.o localdos.o : ../../Modules/ions_base.o localdos.o : ../../Modules/kind.o localdos.o : ../../Modules/mp.o localdos.o : ../../Modules/mp_global.o localdos.o : ../../Modules/noncol.o localdos.o : ../../Modules/recvec.o localdos.o : ../../Modules/uspp.o localdos.o : ../../Modules/wavefunctions.o localdos.o : ../../PW/src/pwcom.o localdos.o : phcom.o matdyn.o : ../../Modules/cell_base.o matdyn.o : ../../Modules/constants.o matdyn.o : ../../Modules/environment.o matdyn.o : ../../Modules/io_global.o matdyn.o : ../../Modules/kind.o matdyn.o : ../../Modules/mp.o matdyn.o : ../../Modules/mp_global.o matdyn.o : ../../Modules/parameters.o matdyn.o : ../../PW/src/pwcom.o matdyn.o : ../../PW/src/symm_base.o matdyn.o : io_dyn_mat.o mix_pot.o : ../../Modules/io_files.o mix_pot.o : ../../Modules/kind.o mix_pot.o : ../../Modules/mp.o mix_pot.o : ../../Modules/mp_global.o mode_group.o : ../../Modules/constants.o mode_group.o : ../../Modules/kind.o newdq.o : ../../Modules/cell_base.o newdq.o : ../../Modules/fft_base.o newdq.o : ../../Modules/fft_interfaces.o newdq.o : ../../Modules/ions_base.o newdq.o : ../../Modules/kind.o newdq.o : ../../Modules/mp.o newdq.o : ../../Modules/mp_global.o newdq.o : ../../Modules/noncol.o newdq.o : ../../Modules/paw_variables.o newdq.o : ../../Modules/recvec.o newdq.o : ../../Modules/uspp.o newdq.o : phcom.o obsolete.o : ../../Modules/cell_base.o obsolete.o : ../../Modules/constants.o obsolete.o : ../../Modules/control_flags.o obsolete.o : ../../Modules/io_global.o obsolete.o : ../../Modules/ions_base.o obsolete.o : ../../Modules/kind.o obsolete.o : ../../Modules/mp.o obsolete.o : ../../Modules/mp_global.o obsolete.o : ../../Modules/noncol.o obsolete.o : ../../Modules/random_numbers.o obsolete.o : ../../Modules/recvec.o obsolete.o : ../../Modules/run_info.o obsolete.o : ../../PW/src/pwcom.o obsolete.o : ../../PW/src/symm_base.o obsolete.o : dfile_star.o obsolete.o : io_dyn_mat.o obsolete.o : ph_restart.o obsolete.o : phcom.o obsolete.o : ramanm.o openfilq.o : ../../Modules/cell_base.o openfilq.o : ../../Modules/control_flags.o openfilq.o : ../../Modules/fft_base.o openfilq.o : ../../Modules/input_parameters.o openfilq.o : ../../Modules/io_files.o openfilq.o : ../../Modules/io_global.o openfilq.o : ../../Modules/ions_base.o openfilq.o : ../../Modules/kind.o openfilq.o : ../../Modules/mp_global.o openfilq.o : ../../Modules/noncol.o openfilq.o : ../../Modules/paw_variables.o openfilq.o : ../../Modules/uspp.o openfilq.o : ../../PW/src/pwcom.o openfilq.o : acfdtest.o openfilq.o : dfile_autoname.o openfilq.o : dfile_star.o openfilq.o : elph.o openfilq.o : phcom.o openfilq.o : ramanm.o openfilq.o : save_ph_input.o orthogonalize.o : ../../Modules/becmod.o orthogonalize.o : ../../Modules/control_flags.o orthogonalize.o : ../../Modules/kind.o orthogonalize.o : ../../Modules/mp.o orthogonalize.o : ../../Modules/mp_global.o orthogonalize.o : ../../Modules/noncol.o orthogonalize.o : ../../Modules/recvec.o orthogonalize.o : ../../Modules/uspp.o orthogonalize.o : ../../PW/src/pwcom.o orthogonalize.o : ../../PW/src/realus.o orthogonalize.o : phcom.o pcgreen.o : ../../Modules/kind.o pcgreen.o : ../../Modules/mp.o pcgreen.o : ../../Modules/mp_global.o pcgreen.o : ../../Modules/wavefunctions.o pcgreen.o : ../../PW/src/pwcom.o pcgreen.o : phcom.o ph_restart.o : ../../Modules/io_files.o ph_restart.o : ../../Modules/io_global.o ph_restart.o : ../../Modules/ions_base.o ph_restart.o : ../../Modules/kind.o ph_restart.o : ../../Modules/mp.o ph_restart.o : ../../Modules/mp_global.o ph_restart.o : ../../Modules/parser.o ph_restart.o : ../../Modules/version.o ph_restart.o : ../../Modules/xml_io_base.o ph_restart.o : ../../PW/src/start_k.o ph_restart.o : ../../iotk/src/iotk_module.o ph_restart.o : elph.o ph_restart.o : phcom.o ph_restart.o : ramanm.o phcom.o : ../../Modules/becmod.o phcom.o : ../../Modules/kind.o phcom.o : ../../Modules/parameters.o phescf.o : ../../Modules/io_global.o phescf.o : ../../Modules/ions_base.o phescf.o : ../../Modules/noncol.o phescf.o : ../../Modules/paw_variables.o phescf.o : ../../Modules/uspp.o phescf.o : ../../PW/src/pwcom.o phescf.o : ph_restart.o phescf.o : phcom.o phescf.o : ramanm.o phonon.o : ../../Modules/check_stop.o phonon.o : ../../Modules/environment.o phonon.o : ../../Modules/image_io_routines.o phonon.o : ../../Modules/io_global.o phonon.o : ../../Modules/mp_global.o phonon.o : elph.o phonon.o : ph_restart.o phonon.o : phcom.o phonon.o : save_ph_input.o phq_init.o : ../../Modules/atom.o phq_init.o : ../../Modules/becmod.o phq_init.o : ../../Modules/cell_base.o phq_init.o : ../../Modules/constants.o phq_init.o : ../../Modules/io_files.o phq_init.o : ../../Modules/io_global.o phq_init.o : ../../Modules/ions_base.o phq_init.o : ../../Modules/kind.o phq_init.o : ../../Modules/mp.o phq_init.o : ../../Modules/mp_global.o phq_init.o : ../../Modules/noncol.o phq_init.o : ../../Modules/recvec.o phq_init.o : ../../Modules/uspp.o phq_init.o : ../../Modules/wavefunctions.o phq_init.o : ../../PW/src/pwcom.o phq_init.o : acfdtest.o phq_init.o : elph.o phq_init.o : phcom.o phq_readin.o : ../../Modules/control_flags.o phq_readin.o : ../../Modules/input_parameters.o phq_readin.o : ../../Modules/io_files.o phq_readin.o : ../../Modules/io_global.o phq_readin.o : ../../Modules/ions_base.o phq_readin.o : ../../Modules/kind.o phq_readin.o : ../../Modules/mp.o phq_readin.o : ../../Modules/mp_global.o phq_readin.o : ../../Modules/noncol.o phq_readin.o : ../../Modules/parameters.o phq_readin.o : ../../Modules/paw_variables.o phq_readin.o : ../../Modules/run_info.o phq_readin.o : ../../Modules/uspp.o phq_readin.o : ../../Modules/xml_io_base.o phq_readin.o : ../../PW/src/pwcom.o phq_readin.o : ../../PW/src/start_k.o phq_readin.o : dfile_star.o phq_readin.o : elph.o phq_readin.o : ph_restart.o phq_readin.o : phcom.o phq_readin.o : ramanm.o phq_readin.o : save_ph_input.o phq_recover.o : ../../Modules/io_global.o phq_recover.o : ../../Modules/kind.o phq_recover.o : ph_restart.o phq_recover.o : phcom.o phq_recover.o : ramanm.o phq_setup.o : ../../Modules/cell_base.o phq_setup.o : ../../Modules/constants.o phq_setup.o : ../../Modules/control_flags.o phq_setup.o : ../../Modules/fft_base.o phq_setup.o : ../../Modules/funct.o phq_setup.o : ../../Modules/io_files.o phq_setup.o : ../../Modules/io_global.o phq_setup.o : ../../Modules/ions_base.o phq_setup.o : ../../Modules/kind.o phq_setup.o : ../../Modules/mp.o phq_setup.o : ../../Modules/mp_global.o phq_setup.o : ../../Modules/noncol.o phq_setup.o : ../../Modules/recvec.o phq_setup.o : ../../Modules/uspp.o phq_setup.o : ../../PW/src/pwcom.o phq_setup.o : ../../PW/src/scf_mod.o phq_setup.o : ../../PW/src/symm_base.o phq_setup.o : acfdtest.o phq_setup.o : elph.o phq_setup.o : ph_restart.o phq_setup.o : phcom.o phq_setup.o : ramanm.o phq_summary.o : ../../Modules/cell_base.o phq_summary.o : ../../Modules/control_flags.o phq_summary.o : ../../Modules/fft_base.o phq_summary.o : ../../Modules/funct.o phq_summary.o : ../../Modules/io_global.o phq_summary.o : ../../Modules/ions_base.o phq_summary.o : ../../Modules/kind.o phq_summary.o : ../../Modules/noncol.o phq_summary.o : ../../Modules/recvec.o phq_summary.o : ../../Modules/run_info.o phq_summary.o : ../../PW/src/pwcom.o phq_summary.o : ../../PW/src/symm_base.o phq_summary.o : phcom.o phq_summary.o : ramanm.o phqscf.o : ../../Modules/fft_base.o phqscf.o : ../../Modules/io_global.o phqscf.o : ../../Modules/ions_base.o phqscf.o : ../../Modules/kind.o phqscf.o : ../../Modules/mp.o phqscf.o : ../../Modules/mp_global.o phqscf.o : ../../Modules/noncol.o phqscf.o : ../../Modules/paw_variables.o phqscf.o : ../../Modules/uspp.o phqscf.o : ../../PW/src/pwcom.o phqscf.o : phcom.o phqscf.o : write_rec.o polariz.o : ../../Modules/cell_base.o polariz.o : ../../Modules/constants.o polariz.o : ../../Modules/io_files.o polariz.o : ../../Modules/io_global.o polariz.o : ../../Modules/kind.o polariz.o : ../../Modules/mp.o polariz.o : ../../Modules/mp_global.o polariz.o : ../../PW/src/pwcom.o polariz.o : ../../PW/src/symme.o polariz.o : phcom.o prepare_q.o : ../../Modules/control_flags.o prepare_q.o : ../../Modules/io_files.o prepare_q.o : ../../Modules/io_global.o prepare_q.o : ../../PW/src/pwcom.o prepare_q.o : elph.o prepare_q.o : ph_restart.o prepare_q.o : phcom.o prepare_q.o : ramanm.o prepare_sym_analysis.o : ../../Modules/kind.o prepare_sym_analysis.o : ../../PW/src/pwcom.o print_clock_ph.o : ../../Modules/io_global.o print_clock_ph.o : ../../Modules/uspp.o print_clock_ph.o : phcom.o print_clock_ph.o : ramanm.o psidspsi.o : ../../Modules/cell_base.o psidspsi.o : ../../Modules/ions_base.o psidspsi.o : ../../Modules/kind.o psidspsi.o : ../../Modules/noncol.o psidspsi.o : ../../Modules/recvec.o psidspsi.o : ../../Modules/uspp.o psidspsi.o : ../../Modules/wavefunctions.o psidspsi.o : ../../PW/src/pwcom.o psidspsi.o : phcom.o psym_dmag.o : ../../Modules/fft_base.o psym_dmag.o : ../../Modules/kind.o psym_dmag.o : ../../Modules/mp_global.o psym_dmag.o : ../../Modules/noncol.o psym_dmag.o : phcom.o psym_dmage.o : ../../Modules/fft_base.o psym_dmage.o : ../../Modules/kind.o psym_dmage.o : ../../Modules/mp_global.o psym_dmage.o : ../../PW/src/pwcom.o psymdvscf.o : ../../Modules/fft_base.o psymdvscf.o : ../../Modules/kind.o psymdvscf.o : ../../Modules/mp_global.o psymdvscf.o : ../../Modules/noncol.o psymdvscf.o : phcom.o psyme.o : ../../Modules/fft_base.o psyme.o : ../../Modules/kind.o psyme.o : ../../Modules/mp_global.o psyme.o : ../../Modules/noncol.o psyme2.o : ../../Modules/fft_base.o psyme2.o : ../../Modules/kind.o psyme2.o : ../../Modules/mp_global.o punch_plot_e.o : ../../Modules/cell_base.o punch_plot_e.o : ../../Modules/fft_base.o punch_plot_e.o : ../../Modules/io_global.o punch_plot_e.o : ../../Modules/ions_base.o punch_plot_e.o : ../../Modules/kind.o punch_plot_e.o : ../../Modules/noncol.o punch_plot_e.o : ../../Modules/recvec.o punch_plot_e.o : ../../Modules/run_info.o punch_plot_e.o : ../../PW/src/pwcom.o punch_plot_e.o : phcom.o q2qstar.o : ../../Modules/cell_base.o q2qstar.o : ../../Modules/constants.o q2qstar.o : ../../Modules/environment.o q2qstar.o : ../../Modules/io_global.o q2qstar.o : ../../Modules/ions_base.o q2qstar.o : ../../Modules/kind.o q2qstar.o : ../../Modules/mp.o q2qstar.o : ../../Modules/mp_global.o q2qstar.o : ../../Modules/noncol.o q2qstar.o : ../../Modules/parameters.o q2qstar.o : ../../PW/src/symm_base.o q2qstar.o : io_dyn_mat.o q2qstar.o : io_dyn_mat_old.o q2qstar.o : phcom.o q2qstar_ph.o : ../../Modules/kind.o q2qstar_ph.o : io_dyn_mat.o q2qstar_ph.o : phcom.o q2r.o : ../../Modules/environment.o q2r.o : ../../Modules/fft_scalar.o q2r.o : ../../Modules/io_global.o q2r.o : ../../Modules/kind.o q2r.o : ../../Modules/mp.o q2r.o : ../../Modules/mp_global.o q2r.o : io_dyn_mat.o q2r.o : io_dyn_mat_old.o q_points.o : ../../Modules/cell_base.o q_points.o : ../../Modules/io_global.o q_points.o : ../../Modules/kind.o q_points.o : ../../PW/src/symm_base.o q_points.o : phcom.o q_points_wannier.o : ../../Modules/io_files.o q_points_wannier.o : ../../Modules/io_global.o q_points_wannier.o : ../../Modules/kind.o q_points_wannier.o : ../../Modules/mp.o q_points_wannier.o : ../../Modules/mp_global.o q_points_wannier.o : dfile_autoname.o q_points_wannier.o : dfile_star.o q_points_wannier.o : elph.o q_points_wannier.o : phcom.o qdipol_cryst.o : ../../Modules/cell_base.o qdipol_cryst.o : ../../Modules/ions_base.o qdipol_cryst.o : ../../Modules/kind.o qdipol_cryst.o : ../../Modules/uspp.o qdipol_cryst.o : ../../PW/src/pwcom.o qdipol_cryst.o : phcom.o raman.o : ../../Modules/control_flags.o raman.o : ../../Modules/kind.o raman.o : ../../Modules/uspp.o raman.o : ../../PW/src/pwcom.o raman.o : phcom.o raman.o : ramanm.o raman_mat.o : ../../Modules/becmod.o raman_mat.o : ../../Modules/cell_base.o raman_mat.o : ../../Modules/constants.o raman_mat.o : ../../Modules/io_files.o raman_mat.o : ../../Modules/ions_base.o raman_mat.o : ../../Modules/kind.o raman_mat.o : ../../Modules/mp.o raman_mat.o : ../../Modules/mp_global.o raman_mat.o : ../../Modules/recvec.o raman_mat.o : ../../Modules/uspp.o raman_mat.o : ../../Modules/wavefunctions.o raman_mat.o : ../../PW/src/pwcom.o raman_mat.o : ../../PW/src/symme.o raman_mat.o : phcom.o raman_mat.o : ramanm.o ramanm.o : ../../Modules/kind.o random_matrix.o : ../../Modules/kind.o random_matrix.o : ../../Modules/random_numbers.o read_wfc_rspace_and_fwfft.o : ../../Modules/fft_base.o read_wfc_rspace_and_fwfft.o : ../../Modules/fft_interfaces.o read_wfc_rspace_and_fwfft.o : ../../Modules/io_global.o read_wfc_rspace_and_fwfft.o : ../../Modules/kind.o read_wfc_rspace_and_fwfft.o : ../../Modules/mp.o read_wfc_rspace_and_fwfft.o : ../../Modules/mp_global.o read_wfc_rspace_and_fwfft.o : ../../Modules/noncol.o read_wfc_rspace_and_fwfft.o : ../../Modules/recvec.o read_wfc_rspace_and_fwfft.o : ../../PW/src/pwcom.o rigid.o : ../../Modules/constants.o rigid.o : ../../Modules/kind.o rotate_and_add_dyn.o : ../../Modules/constants.o rotate_and_add_dyn.o : ../../Modules/kind.o run_pwscf.o : ../../Modules/control_flags.o run_pwscf.o : ../../Modules/io_files.o run_pwscf.o : ../../PW/src/pwcom.o run_pwscf.o : ../../PW/src/scf_mod.o run_pwscf.o : acfdtest.o run_pwscf.o : phcom.o run_pwscf.o : save_ph_input.o save_ph_input.o : ../../Modules/io_files.o save_ph_input.o : ../../Modules/ions_base.o save_ph_input.o : ../../Modules/kind.o save_ph_input.o : phcom.o set_asr_c.o : ../../Modules/kind.o set_defaults_pw.o : ../../Modules/cell_base.o set_defaults_pw.o : ../../Modules/constants.o set_defaults_pw.o : ../../Modules/control_flags.o set_defaults_pw.o : ../../Modules/io_global.o set_defaults_pw.o : ../../Modules/ions_base.o set_defaults_pw.o : ../../Modules/kind.o set_defaults_pw.o : ../../Modules/mp_global.o set_defaults_pw.o : ../../Modules/noncol.o set_defaults_pw.o : ../../Modules/parameters.o set_defaults_pw.o : ../../Modules/paw_variables.o set_defaults_pw.o : ../../Modules/uspp.o set_defaults_pw.o : ../../PW/src/pwcom.o set_defaults_pw.o : ../../PW/src/start_k.o set_defaults_pw.o : ../../PW/src/symm_base.o set_defaults_pw.o : elph.o set_defaults_pw.o : phcom.o set_drhoc.o : ../../Modules/atom.o set_drhoc.o : ../../Modules/cell_base.o set_drhoc.o : ../../Modules/constants.o set_drhoc.o : ../../Modules/ions_base.o set_drhoc.o : ../../Modules/kind.o set_drhoc.o : ../../Modules/recvec.o set_drhoc.o : ../../Modules/uspp.o set_drhoc.o : phcom.o set_dvscf.o : ../../Modules/fft_base.o set_dvscf.o : ../../Modules/kind.o set_dvscf.o : ../../Modules/recvec.o set_dvscf.o : ../../PW/src/pwcom.o set_dvscf.o : phcom.o set_int12_nc.o : ../../Modules/ions_base.o set_int12_nc.o : ../../Modules/kind.o set_int12_nc.o : ../../Modules/noncol.o set_int12_nc.o : ../../Modules/uspp.o set_int12_nc.o : ../../PW/src/pwcom.o set_int12_nc.o : phcom.o set_irr.o : ../../Modules/cell_base.o set_irr.o : ../../Modules/constants.o set_irr.o : ../../Modules/control_flags.o set_irr.o : ../../Modules/io_global.o set_irr.o : ../../Modules/ions_base.o set_irr.o : ../../Modules/kind.o set_irr.o : ../../Modules/mp.o set_irr.o : ../../Modules/mp_global.o set_irr.o : ../../Modules/noncol.o set_irr.o : ../../Modules/random_numbers.o set_irr.o : ../../PW/src/pwcom.o set_irr.o : ../../PW/src/symm_base.o set_irr.o : phcom.o set_irr_nosym.o : ../../Modules/ions_base.o set_irr_nosym.o : ../../Modules/kind.o set_irr_nosym.o : phcom.o set_irr_sym.o : ../../Modules/cell_base.o set_irr_sym.o : ../../Modules/constants.o set_irr_sym.o : ../../Modules/control_flags.o set_irr_sym.o : ../../Modules/io_global.o set_irr_sym.o : ../../Modules/ions_base.o set_irr_sym.o : ../../Modules/kind.o set_irr_sym.o : ../../Modules/mp.o set_irr_sym.o : ../../Modules/mp_global.o set_irr_sym.o : ../../PW/src/symm_base.o set_irr_sym.o : phcom.o set_small_group_of_q.o : ../../Modules/cell_base.o set_small_group_of_q.o : ../../Modules/control_flags.o set_small_group_of_q.o : ../../Modules/ions_base.o set_small_group_of_q.o : ../../Modules/kind.o set_small_group_of_q.o : ../../Modules/paw_variables.o set_small_group_of_q.o : ../../PW/src/symm_base.o set_small_group_of_q.o : phcom.o setlocq.o : ../../Modules/constants.o setlocq.o : ../../Modules/kind.o setqmod.o : ../../Modules/kind.o setup_dgc.o : ../../Modules/constants.o setup_dgc.o : ../../Modules/fft_base.o setup_dgc.o : ../../Modules/fft_interfaces.o setup_dgc.o : ../../Modules/funct.o setup_dgc.o : ../../Modules/kind.o setup_dgc.o : ../../Modules/noncol.o setup_dgc.o : ../../Modules/recvec.o setup_dgc.o : ../../Modules/wavefunctions.o setup_dgc.o : ../../PW/src/pwcom.o setup_dgc.o : ../../PW/src/scf_mod.o setup_dgc.o : phcom.o sgam_ph.o : ../../Modules/kind.o smallgq.o : ../../Modules/cell_base.o smallgq.o : ../../Modules/kind.o smallgq.o : phcom.o solve_e.o : ../../Modules/cell_base.o solve_e.o : ../../Modules/check_stop.o solve_e.o : ../../Modules/fft_base.o solve_e.o : ../../Modules/io_files.o solve_e.o : ../../Modules/io_global.o solve_e.o : ../../Modules/ions_base.o solve_e.o : ../../Modules/kind.o solve_e.o : ../../Modules/mp.o solve_e.o : ../../Modules/mp_global.o solve_e.o : ../../Modules/noncol.o solve_e.o : ../../Modules/paw_variables.o solve_e.o : ../../Modules/recvec.o solve_e.o : ../../Modules/uspp.o solve_e.o : ../../Modules/wavefunctions.o solve_e.o : ../../PW/src/paw_onecenter.o solve_e.o : ../../PW/src/paw_symmetry.o solve_e.o : ../../PW/src/pwcom.o solve_e.o : ../../PW/src/scf_mod.o solve_e.o : phcom.o solve_e.o : write_rec.o solve_e2.o : ../../Modules/cell_base.o solve_e2.o : ../../Modules/check_stop.o solve_e2.o : ../../Modules/fft_base.o solve_e2.o : ../../Modules/io_files.o solve_e2.o : ../../Modules/io_global.o solve_e2.o : ../../Modules/ions_base.o solve_e2.o : ../../Modules/kind.o solve_e2.o : ../../Modules/mp.o solve_e2.o : ../../Modules/mp_global.o solve_e2.o : ../../Modules/recvec.o solve_e2.o : ../../Modules/uspp.o solve_e2.o : ../../Modules/wavefunctions.o solve_e2.o : ../../PW/src/pwcom.o solve_e2.o : phcom.o solve_e2.o : ramanm.o solve_e2.o : write_rec.o solve_e_fpol.o : ../../Modules/becmod.o solve_e_fpol.o : ../../Modules/cell_base.o solve_e_fpol.o : ../../Modules/check_stop.o solve_e_fpol.o : ../../Modules/fft_base.o solve_e_fpol.o : ../../Modules/fft_interfaces.o solve_e_fpol.o : ../../Modules/io_files.o solve_e_fpol.o : ../../Modules/io_global.o solve_e_fpol.o : ../../Modules/ions_base.o solve_e_fpol.o : ../../Modules/kind.o solve_e_fpol.o : ../../Modules/mp.o solve_e_fpol.o : ../../Modules/mp_global.o solve_e_fpol.o : ../../Modules/recvec.o solve_e_fpol.o : ../../Modules/uspp.o solve_e_fpol.o : ../../Modules/wavefunctions.o solve_e_fpol.o : ../../PW/src/pwcom.o solve_e_fpol.o : phcom.o solve_e_nscf.o : ../../Modules/cell_base.o solve_e_nscf.o : ../../Modules/fft_base.o solve_e_nscf.o : ../../Modules/fft_interfaces.o solve_e_nscf.o : ../../Modules/kind.o solve_e_nscf.o : ../../Modules/recvec.o solve_e_nscf.o : ../../Modules/wavefunctions.o solve_e_nscf.o : ../../PW/src/pwcom.o solve_e_nscf.o : phcom.o solve_linter.o : ../../Modules/cell_base.o solve_linter.o : ../../Modules/check_stop.o solve_linter.o : ../../Modules/constants.o solve_linter.o : ../../Modules/fft_base.o solve_linter.o : ../../Modules/io_files.o solve_linter.o : ../../Modules/io_global.o solve_linter.o : ../../Modules/ions_base.o solve_linter.o : ../../Modules/kind.o solve_linter.o : ../../Modules/mp.o solve_linter.o : ../../Modules/mp_global.o solve_linter.o : ../../Modules/noncol.o solve_linter.o : ../../Modules/paw_variables.o solve_linter.o : ../../Modules/recvec.o solve_linter.o : ../../Modules/uspp.o solve_linter.o : ../../Modules/wavefunctions.o solve_linter.o : ../../PW/src/paw_onecenter.o solve_linter.o : ../../PW/src/paw_symmetry.o solve_linter.o : ../../PW/src/pwcom.o solve_linter.o : ../../PW/src/scf_mod.o solve_linter.o : dfile_autoname.o solve_linter.o : elph.o solve_linter.o : phcom.o solve_linter.o : save_ph_input.o solve_linter.o : write_rec.o star_q.o : ../../Modules/io_global.o star_q.o : ../../Modules/kind.o stop_ph.o : ../../Modules/kind.o stop_ph.o : ../../Modules/mp_global.o summarize.o : ../../Modules/cell_base.o summarize.o : ../../Modules/constants.o summarize.o : ../../Modules/io_global.o summarize.o : ../../Modules/ions_base.o summarize.o : ../../Modules/kind.o summarize.o : ../../Modules/noncol.o summarize.o : phcom.o summarize.o : ramanm.o sym_and_write_zue.o : ../../Modules/cell_base.o sym_and_write_zue.o : ../../Modules/io_global.o sym_and_write_zue.o : ../../Modules/ions_base.o sym_and_write_zue.o : ../../Modules/kind.o sym_and_write_zue.o : ../../PW/src/symme.o sym_and_write_zue.o : phcom.o sym_def.o : ../../Modules/kind.o sym_def.o : phcom.o sym_dmag.o : ../../Modules/cell_base.o sym_dmag.o : ../../Modules/constants.o sym_dmag.o : ../../Modules/fft_base.o sym_dmag.o : ../../Modules/kind.o sym_dmag.o : ../../Modules/noncol.o sym_dmag.o : ../../PW/src/symm_base.o sym_dmag.o : phcom.o sym_dmage.o : ../../Modules/cell_base.o sym_dmage.o : ../../Modules/fft_base.o sym_dmage.o : ../../Modules/kind.o sym_dmage.o : ../../PW/src/pwcom.o sym_dmage.o : ../../PW/src/symm_base.o symdvscf.o : ../../Modules/cell_base.o symdvscf.o : ../../Modules/constants.o symdvscf.o : ../../Modules/fft_base.o symdvscf.o : ../../Modules/kind.o symdvscf.o : ../../Modules/noncol.o symdvscf.o : ../../PW/src/symm_base.o symdvscf.o : phcom.o symdyn_munu.o : ../../Modules/kind.o symdynph_gq.o : ../../Modules/constants.o symdynph_gq.o : ../../Modules/kind.o syme.o : ../../Modules/fft_base.o syme.o : ../../Modules/kind.o syme.o : ../../Modules/noncol.o syme.o : ../../PW/src/symm_base.o syme2.o : ../../Modules/fft_base.o syme2.o : ../../Modules/kind.o syme2.o : ../../PW/src/symm_base.o syme2.o : ramanm.o symm.o : ../../Modules/constants.o symm.o : ../../Modules/kind.o tra_write_matrix.o : ../../Modules/cell_base.o tra_write_matrix.o : ../../Modules/io_global.o tra_write_matrix.o : ../../Modules/kind.o tra_write_matrix.o : ../../PW/src/symm_base.o tra_write_matrix.o : phcom.o transform_alphasum_nc.o : ../../Modules/ions_base.o transform_alphasum_nc.o : ../../Modules/kind.o transform_alphasum_nc.o : ../../Modules/noncol.o transform_alphasum_nc.o : ../../Modules/uspp.o transform_alphasum_nc.o : ../../PW/src/pwcom.o transform_alphasum_nc.o : phcom.o transform_alphasum_so.o : ../../Modules/ions_base.o transform_alphasum_so.o : ../../Modules/kind.o transform_alphasum_so.o : ../../Modules/noncol.o transform_alphasum_so.o : ../../Modules/uspp.o transform_alphasum_so.o : ../../PW/src/pwcom.o transform_alphasum_so.o : phcom.o transform_dbecsum_nc.o : ../../Modules/ions_base.o transform_dbecsum_nc.o : ../../Modules/kind.o transform_dbecsum_nc.o : ../../Modules/noncol.o transform_dbecsum_nc.o : ../../Modules/uspp.o transform_dbecsum_nc.o : ../../PW/src/pwcom.o transform_dbecsum_so.o : ../../Modules/ions_base.o transform_dbecsum_so.o : ../../Modules/kind.o transform_dbecsum_so.o : ../../Modules/noncol.o transform_dbecsum_so.o : ../../Modules/uspp.o transform_dbecsum_so.o : ../../PW/src/pwcom.o transform_int_nc.o : ../../Modules/ions_base.o transform_int_nc.o : ../../Modules/kind.o transform_int_nc.o : ../../Modules/noncol.o transform_int_nc.o : ../../Modules/uspp.o transform_int_nc.o : ../../PW/src/pwcom.o transform_int_nc.o : phcom.o transform_int_so.o : ../../Modules/ions_base.o transform_int_so.o : ../../Modules/kind.o transform_int_so.o : ../../Modules/noncol.o transform_int_so.o : ../../Modules/uspp.o transform_int_so.o : ../../PW/src/pwcom.o transform_int_so.o : phcom.o trntnsc.o : ../../Modules/kind.o write_eigenvectors.o : ../../Modules/constants.o write_eigenvectors.o : ../../Modules/kind.o write_epsilon_and_zeu.o : ../../Modules/kind.o write_epsilon_and_zeu.o : phcom.o write_matrix.o : ../../Modules/io_global.o write_matrix.o : ../../Modules/kind.o write_modes.o : ../../Modules/io_global.o write_modes.o : ../../Modules/ions_base.o write_modes.o : ../../Modules/kind.o write_modes.o : phcom.o write_ramtns.o : ../../Modules/cell_base.o write_ramtns.o : ../../Modules/constants.o write_ramtns.o : ../../Modules/ions_base.o write_ramtns.o : ../../Modules/kind.o write_ramtns.o : phcom.o write_rec.o : ../../Modules/fft_base.o write_rec.o : ../../Modules/io_files.o write_rec.o : ../../Modules/ions_base.o write_rec.o : ../../Modules/kind.o write_rec.o : ../../Modules/noncol.o write_rec.o : ../../Modules/recvec.o write_rec.o : ../../Modules/uspp.o write_rec.o : ../../PW/src/pwcom.o write_rec.o : ph_restart.o write_rec.o : phcom.o zstar_eu.o : ../../Modules/cell_base.o zstar_eu.o : ../../Modules/io_files.o zstar_eu.o : ../../Modules/ions_base.o zstar_eu.o : ../../Modules/kind.o zstar_eu.o : ../../Modules/mp.o zstar_eu.o : ../../Modules/mp_global.o zstar_eu.o : ../../Modules/noncol.o zstar_eu.o : ../../Modules/uspp.o zstar_eu.o : ../../Modules/wavefunctions.o zstar_eu.o : ../../PW/src/pwcom.o zstar_eu.o : ../../PW/src/symme.o zstar_eu.o : phcom.o zstar_eu_us.o : ../../Modules/cell_base.o zstar_eu_us.o : ../../Modules/fft_base.o zstar_eu_us.o : ../../Modules/io_files.o zstar_eu_us.o : ../../Modules/ions_base.o zstar_eu_us.o : ../../Modules/kind.o zstar_eu_us.o : ../../Modules/mp.o zstar_eu_us.o : ../../Modules/mp_global.o zstar_eu_us.o : ../../Modules/noncol.o zstar_eu_us.o : ../../Modules/paw_variables.o zstar_eu_us.o : ../../Modules/recvec.o zstar_eu_us.o : ../../Modules/uspp.o zstar_eu_us.o : ../../Modules/wavefunctions.o zstar_eu_us.o : ../../PW/src/pwcom.o zstar_eu_us.o : phcom.o PHonon/PH/clean_pw_ph.f900000644000700200004540000000253412053145632014371 0ustar marsamoscm! ! Copyright (C) 2009 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- SUBROUTINE clean_pw_ph(iq) !----------------------------------------------------------------------- ! ! This routine deallocate all the variables of pwscf and of the ! phonon code, and reset the same variables as after reading input in ! phq_readin, so that it is possible to start a calculation at ! a new q. ! USE kinds, ONLY : DP USE control_flags, ONLY : twfcollect USE modes, ONLY : nirr, nsymq USE partial, ONLY : done_irr USE disp, ONLY : done_iq USE control_ph, ONLY : done_bands, rec_code_read USE save_ph, ONLY : restore_ph_input_variables ! IMPLICIT NONE ! INTEGER, INTENT(IN) :: iq ! INTEGER :: irr ! done_bands=.FALSE. done_iq(iq)=1 DO irr=1,nirr IF (done_irr(irr)==0) done_iq(iq)=0 ENDDO twfcollect=.FALSE. CALL clean_pw( .FALSE. ) CALL deallocate_phq() rec_code_read=-1000 nsymq=0 ! ! ... Close the files ! CALL close_phq( .TRUE. ) ! CALL restore_ph_input_variables() ! RETURN END SUBROUTINE clean_pw_ph PHonon/PH/write_eigenvectors.f900000644000700200004540000001447212053145632016025 0ustar marsamoscm! !----------------------------------------------------------------------- subroutine write_eigenvectors (nat,ntyp,amass,ityp,q,w2,z,iout) !----------------------------------------------------------------------- ! ! write modes on output file in a readable way ! use kinds, only: dp use constants, only: amu_ry, ry_to_thz, ry_to_cmm1 implicit none ! input integer nat, iout,ntyp integer ityp(nat) real(DP) q(3), w2(3*nat),amass(ntyp) complex(DP) z(3*nat,3*nat) ! local integer nat3, na, nta, ipol, i, j real(DP):: freq(3*nat) ! nat3=3*nat ! ! write frequencies and phonon eigenvectors ! write(iout,'(5x,''diagonalizing the dynamical matrix ...''/)') write(iout,'(1x,''q = '',3f12.4)') q write(iout,'(1x,74(''*''))') do i = 1,nat3 do na = 1,nat nta = ityp(na) do ipol = 1,3 z((na-1)*3+ipol,i) = z((na-1)*3+ipol,i)* sqrt(amu_ry*amass(nta)) end do end do end do do i = 1,nat3 ! freq(i)= sqrt(abs(w2(i))) if (w2(i) < 0.0) freq(i) = -freq(i) write (iout,9010) i, freq(i)*ry_to_thz, freq(i)*ry_to_cmm1 do na = 1,nat write (iout,9020) (z((na-1)*3+ipol,i),ipol=1,3) end do ! end do write(iout,'(1x,74(''*''))') ! return ! 9010 format(5x,'omega(',i2,') =',f15.6,' [THz] =',f15.6,' [cm-1]') 9020 format (1x,'(',3 (f10.6,1x,f10.6,3x),')') ! end subroutine write_eigenvectors ! ! !----------------------------------------------------------------------- subroutine writemodes (nax,nat,q,w2,z,iout) !----------------------------------------------------------------------- ! ! write modes on output file in a readable way ! use kinds, only: dp USE constants, ONLY : ry_to_thz, ry_to_cmm1 implicit none ! input integer nax, nat, iout real(DP) q(3), w2(3*nat) complex(DP) z(3*nax,3*nat) ! local integer nat3, na, ipol, i, j real(DP):: freq(3*nat) real(DP):: znorm ! nat3=3*nat ! ! write frequencies and normalised displacements ! write(iout,'(5x,''diagonalizing the dynamical matrix ...''/)') write(iout,'(1x,''q = '',3f12.4)') q write(iout,'(1x,74(''*''))') do i = 1,nat3 ! freq(i)= sqrt(abs(w2(i))) if (w2(i).lt.0.0_DP) freq(i) = -freq(i) write (iout,9010) i, freq(i)*ry_to_thz, freq(i)*ry_to_cmm1 znorm = 0.0d0 do j=1,nat3 znorm=znorm+abs(z(j,i))**2 end do znorm = sqrt(znorm) do na = 1,nat write (iout,9020) (z((na-1)*3+ipol,i)/znorm,ipol=1,3) end do ! end do write(iout,'(1x,74(''*''))') ! return ! 9010 format(5x,'omega(',i2,') =',f15.6,' [THz] =',f15.6,' [cm-1]') 9020 format (1x,'(',3 (f10.6,1x,f10.6,3x),')') ! end subroutine writemodes ! !----------------------------------------------------------------------- subroutine writemolden (flmol, gamma, nat, atm, a0, tau, ityp, w2, z) !----------------------------------------------------------------------- ! ! write modes on output file in a molden-friendly way ! use kinds, only: dp USE constants, ONLY : ry_to_cmm1 implicit none ! input integer :: nat, ityp(nat) real(DP) :: a0, tau(3,nat), w2(3*nat) complex(DP) :: z(3*nat,3*nat) character(len=50) :: flmol character(len=3) :: atm(*) logical :: gamma ! local integer :: nat3, na, ipol, i, j, iout real(DP) :: freq(3*nat) real(DP) :: znorm ! if (flmol.eq.' ') then return else iout=4 open (unit=iout,file=flmol,status='unknown',form='formatted') end if nat3=3*nat ! ! write frequencies and normalised displacements ! write(iout,'(''[Molden Format]'')') ! write(iout,'(''[FREQ]'')') do i = 1,nat3 freq(i)= sqrt(abs(w2(i)))*ry_to_cmm1 if (w2(i).lt.0.0d0) freq(i) = 0.0d0 write (iout,'(f8.2)') freq(i) end do ! write(iout,'(''[FR-COORD]'')') do na = 1,nat write (iout,'(a6,1x,3f15.5)') atm(ityp(na)), & a0*tau(1,na), a0*tau(2,na), a0*tau(3,na) end do ! write(iout,'(''[FR-NORM-COORD]'')') do i = 1,nat3 write(iout,'('' vibration'',i6)') i znorm = 0.0d0 do j=1,nat3 znorm=znorm+abs(z(j,i))**2 end do znorm = sqrt(znorm) do na = 1,nat if (gamma) then write (iout,'(3f10.5)') (DBLE(z((na-1)*3+ipol,i))/znorm,ipol=1,3) else write (iout,'(3f10.5)') ( abs(z((na-1)*3+ipol,i))/znorm,ipol=1,3) end if end do end do ! close(unit=iout) ! return ! end subroutine writemolden ! !----------------------------------------------------------------------- subroutine writexsf (xsffile, gamma, nat, atm, a0, at, tau, ityp, z) !----------------------------------------------------------------------- ! ! write modes on output file in a xcrysden-friendly way ! use kinds, only: dp USE constants, ONLY : BOHR_RADIUS_ANGS implicit none ! input integer :: nat, ityp(nat) real(DP) :: a0, tau(3,nat), at(3,3) complex(DP) :: z(3*nat,3*nat) character(len=50) :: xsffile character(len=3) :: atm(*) logical :: gamma ! local integer :: nat3, na, ipol, i, j, iout real(DP) :: znorm ! if (xsffile == ' ') then return else iout=4 open (unit=iout, file=xsffile, status='unknown', form='formatted') end if nat3=3*nat ! ! write atomic positions and normalised displacements ! write(iout,'("ANIMSTEPS",i4)') nat3 ! write(iout,'("CRYSTAL")') ! write(iout,'("PRIMVEC")') write(iout,'(2(3F15.9/),3f15.9)') at(:,:)*a0*BOHR_RADIUS_ANGS ! do i = 1,nat3 write(iout,'("PRIMCOORD",i3)') i write(iout,'(3x,2i4)') nat, 1 znorm = 0.0d0 do j=1,nat3 znorm=znorm+abs(z(j,i))**2 end do ! empirical factor: displacement vector normalised to 0.1 znorm = sqrt(znorm)*10.d0 do na = 1,nat if (gamma) then write (iout,'(a6,1x,6f10.5)') atm(ityp(na)), & a0*BOHR_RADIUS_ANGS*tau(1,na), & a0*BOHR_RADIUS_ANGS*tau(2,na), & a0*BOHR_RADIUS_ANGS*tau(3,na), & (DBLE(z((na-1)*3+ipol,i))/znorm,ipol=1,3) else write (iout,'(a6,1x,6f10.5)') atm(ityp(na)), & a0*BOHR_RADIUS_ANGS*tau(1,na), & a0*BOHR_RADIUS_ANGS*tau(2,na), & a0*BOHR_RADIUS_ANGS*tau(3,na), & ( abs(z((na-1)*3+ipol,i))/znorm,ipol=1,3) end if end do end do ! close(unit=iout) ! return ! end subroutine writexsf PHonon/PH/random_matrix.f900000644000700200004540000000521212053145632014752 0ustar marsamoscm! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !---------------------------------------------------------------------- subroutine random_matrix_new (irt, nsymq, minus_q, irotmq, nat, & wdyn, lgamma) !---------------------------------------------------------------------- ! ! Create a random hermitian matrix with non zero elements similar to ! the dynamical matrix of the system ! ! USE kinds, only : DP USE random_numbers, ONLY : randy implicit none ! ! The dummy variables ! integer :: nat, irt (48, nat), nsymq, irotmq ! input: number of atoms ! input: index of the rotated atom ! input: the small group of q ! input: the order of the small group ! input: the rotation sending q -> -q complex(DP) :: wdyn (3, 3, nat, nat) ! output: random matrix logical :: lgamma, minus_q ! input: if true q=0 ! input: if true there is a symmetry ! ! The local variables ! integer :: na, nb, ipol, jpol, isymq, irot, ira, iramq ! counters ! ira: rotated atom ! iramq: rotated atom with the q->-q+G symmetry ! ! wdyn (:, :, :, :) = (0d0, 0d0) do na = 1, nat do ipol = 1, 3 wdyn (ipol, ipol, na, na) = CMPLX(2 * randy () - 1, 0.d0,kind=DP) do jpol = ipol + 1, 3 if (lgamma) then wdyn (ipol, jpol, na, na) = CMPLX(2 * randy () - 1, 0.d0,kind=DP) else wdyn (ipol, jpol, na, na) = & CMPLX(2 * randy () - 1, 2 * randy () - 1,kind=DP) endif wdyn (jpol, ipol, na, na) = CONJG(wdyn (ipol, jpol, na, na) ) enddo do nb = na + 1, nat do isymq = 1, nsymq irot = isymq ira = irt (irot, na) if (minus_q) then iramq = irt (irotmq, na) else iramq = 0 endif if ( (nb == ira) .or. (nb == iramq) ) then do jpol = 1, 3 if (lgamma) then wdyn (ipol, jpol, na, nb) = CMPLX(2*randy () - 1, 0.d0,kind=DP) else wdyn (ipol, jpol, na, nb) = & CMPLX(2*randy () - 1, 2*randy () - 1,kind=DP) endif wdyn(jpol, ipol, nb, na) = CONJG(wdyn(ipol, jpol, na, nb)) enddo goto 10 endif enddo 10 continue enddo enddo enddo return end subroutine random_matrix_new PHonon/PH/transform_dbecsum_so.f900000644000700200004540000000605012053145632016325 0ustar marsamoscm! ! Copyright (C) 2006 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !---------------------------------------------------------------------------- SUBROUTINE transform_dbecsum_so(dbecsum_nc,dbecsum,na,modes) !---------------------------------------------------------------------------- ! ! This routine multiply dbecsum_nc by the identity and the Pauli ! matrices, rotate it as appropriate for the spin-orbit case ! and saves it in dbecsum to use it in the calculation of ! the charge and magnetization. ! USE kinds, ONLY : DP USE ions_base, ONLY : nat, ntyp => nsp, ityp USE uspp_param, ONLY : nh, nhm USE lsda_mod, ONLY : nspin USE uspp, ONLY : ijtoh USE noncollin_module, ONLY : npol, nspin_mag USE spin_orb, ONLY : fcoef, domag ! IMPLICIT NONE COMPLEX(DP) :: dbecsum_nc( nhm, nhm, nat, nspin, modes) COMPLEX(DP) :: dbecsum( nhm*(nhm+1)/2, nat, nspin_mag, modes) INTEGER :: na, modes ! ! ... local variables ! INTEGER :: ih, jh, lh, kh, ijh, np, is1, is2, ijs, mode COMPLEX(DP) :: fac LOGICAL :: same_lj np=ityp(na) DO mode=1,modes DO ih = 1, nh(np) DO kh = 1, nh(np) IF (same_lj(kh,ih,np)) THEN DO jh = 1, nh(np) ijh=ijtoh(ih,jh,np) DO lh=1,nh(np) IF (same_lj(lh,jh,np)) THEN ijs=0 DO is1=1,npol DO is2=1,npol ijs=ijs+1 fac=dbecsum_nc(kh,lh,na,ijs,mode) dbecsum(ijh,na,1,mode)=dbecsum(ijh,na,1,mode)+fac* & (fcoef(kh,ih,is1,1,np)*fcoef(jh,lh,1,is2,np) + & fcoef(kh,ih,is1,2,np)*fcoef(jh,lh,2,is2,np) ) IF (domag) THEN dbecsum(ijh,na,2,mode)=dbecsum(ijh,na,2,mode)+ & fac * & (fcoef(kh,ih,is1,1,np)*fcoef(jh,lh,2,is2,np)+& fcoef(kh,ih,is1,2,np)*fcoef(jh,lh,1,is2,np) ) dbecsum(ijh,na,3,mode)=dbecsum(ijh,na,3,mode)+ & fac*(0.d0,-1.d0)*& (fcoef(kh,ih,is1,1,np)*fcoef(jh,lh,2,is2,np) - & fcoef(kh,ih,is1,2,np)*fcoef(jh,lh,1,is2,np) ) dbecsum(ijh,na,4,mode)=dbecsum(ijh,na,4,mode) & + fac * & (fcoef(kh,ih,is1,1,np)*fcoef(jh,lh,1,is2,np) - & fcoef(kh,ih,is1,2,np)*fcoef(jh,lh,2,is2,np) ) END IF END DO END DO END IF END DO END DO END IF END DO END DO END DO RETURN END SUBROUTINE transform_dbecsum_so PHonon/PH/addusdbec.f900000644000700200004540000000644412053145632014034 0ustar marsamoscm! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !---------------------------------------------------------------------- subroutine addusdbec (ik, wgt, psi, dbecsum) !---------------------------------------------------------------------- ! ! This routine adds to dbecsum the contribution of this ! k point. It implements Eq. B15 of PRB 64, 235118 (2001). ! USE kinds, only : DP USE ions_base, ONLY : nat, ityp, ntyp => nsp USE becmod, ONLY : calbec USE wvfct, only: npw, npwx, nbnd USE uspp, only: nkb, vkb, okvan USE uspp_param, only: upf, nh, nhm USE phus, ONLY : becp1 USE qpoint, ONLY : npwq, ikks USE control_ph, ONLY : nbnd_occ ! USE mp_global, ONLY : intra_pool_comm ! implicit none ! ! the dummy variables ! complex(DP) :: dbecsum (nhm*(nhm+1)/2, nat), psi(npwx,nbnd) ! inp/out: the sum kv of bec * ! input : contains delta psi integer :: ik ! input: the k point real(DP) :: wgt ! input: the weight of this k point ! ! here the local variables ! integer :: na, nt, ih, jh, ibnd, ikk, ikb, jkb, ijh, startb, & lastb, ijkb0 ! counter on atoms ! counter on atomic type ! counter on solid beta functions ! counter on solid beta functions ! counter on the bands ! the real k point ! counter on solid becp ! counter on solid becp ! composite index for dbecsum ! divide among processors the sum ! auxiliary variable for counting complex(DP), allocatable :: dbecq (:,:) ! the change of becq if (.not.okvan) return call start_clock ('addusdbec') allocate (dbecq( nkb, nbnd)) ikk = ikks(ik) ! ! First compute the product of psi and vkb ! call calbec (npwq, vkb, psi, dbecq) ! ! And then we add the product to becsum ! ! Band parallelization: each processor takes care of its slice of bands ! call divide (intra_pool_comm, nbnd_occ (ikk), startb, lastb) ! ijkb0 = 0 do nt = 1, ntyp if (upf(nt)%tvanp ) then do na = 1, nat if (ityp (na) .eq.nt) then ! ! And qgmq and becp and dbecq ! ijh = 1 do ih = 1, nh (nt) ikb = ijkb0 + ih do ibnd = startb, lastb dbecsum (ijh, na) = dbecsum (ijh, na) + & wgt * ( CONJG(becp1(ik)%k(ikb,ibnd)) * dbecq(ikb,ibnd) ) enddo ijh = ijh + 1 do jh = ih + 1, nh (nt) jkb = ijkb0 + jh do ibnd = startb, lastb dbecsum (ijh, na) = dbecsum (ijh, na) + & wgt*( CONJG(becp1(ik)%k(ikb,ibnd))*dbecq(jkb,ibnd) + & CONJG(becp1(ik)%k(jkb,ibnd))*dbecq(ikb,ibnd) ) enddo ijh = ijh + 1 enddo enddo ijkb0 = ijkb0 + nh (nt) endif enddo else do na = 1, nat if (ityp (na) .eq.nt) ijkb0 = ijkb0 + nh (nt) enddo endif enddo ! deallocate (dbecq) call stop_clock ('addusdbec') return end subroutine addusdbec PHonon/PH/apply_dpot.f900000644000700200004540000000254112053145632014263 0ustar marsamoscm! ! Copyright (C) 2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! SUBROUTINE apply_dpot(nrxxs, aux1, dvscfins, current_spin) ! ! This routine applies the change of the self consistent potential to ! one wavefunction ! USE kinds, ONLY : DP USE noncollin_module, ONLY : noncolin, npol, nspin_mag USE spin_orb, ONLY : domag IMPLICIT NONE INTEGER, INTENT(IN) :: current_spin, nrxxs COMPLEX(DP), INTENT(IN) :: dvscfins(nrxxs,nspin_mag) COMPLEX(DP), INTENT(INOUT) :: aux1(nrxxs,npol) COMPLEX(DP) :: sup, sdwn INTEGER :: ir IF (noncolin) THEN IF (domag) then DO ir = 1, nrxxs sup=aux1(ir,1)*(dvscfins(ir,1)+dvscfins(ir,4))+ & aux1(ir,2)*(dvscfins(ir,2)-(0.d0,1.d0)*dvscfins(ir,3)) sdwn=aux1(ir,2)*(dvscfins(ir,1)-dvscfins(ir,4)) + & aux1(ir,1)*(dvscfins(ir,2)+(0.d0,1.d0)*dvscfins(ir,3)) aux1(ir,1)=sup aux1(ir,2)=sdwn ENDDO ELSE DO ir = 1, nrxxs aux1(ir,:)=aux1(ir,:)*dvscfins(ir,1) ENDDO ENDIF ELSE DO ir = 1, nrxxs aux1(ir,1)=aux1(ir,1)*dvscfins(ir,current_spin) ENDDO ENDIF RETURN END SUBROUTINE apply_dpot PHonon/PH/drho.f900000644000700200004540000001557012053145632013052 0ustar marsamoscm! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine drho !----------------------------------------------------------------------- ! ! Here we compute, for each mode the change of the charge density ! due to the displacement, at fixed wavefunctions. These terms ! are saved on disk. The orthogonality part is included in the ! computed change. ! ! ! USE kinds, ONLY : DP USE gvecs, ONLY : doublegrid USE fft_base, ONLY : dfftp, dffts USE lsda_mod, ONLY : nspin USE cell_base, ONLY : omega USE ions_base, ONLY : nat, ntyp => nsp, ityp USE noncollin_module, ONLY : noncolin, npol, nspin_lsda, nspin_mag USE uspp_param, ONLY : upf, nhm USE uspp, ONLY : okvan, nkb USE wvfct, ONLY : nbnd USE paw_variables, ONLY : okpaw USE control_ph, ONLY : ldisp, all_done, lgamma, rec_code_read USE dynmat, ONLY : dyn00 USE qpoint, ONLY : nksq USE modes, ONLY : npertx, npert, nirr USE phus, ONLY : becsumort, alphap, becp1 USE units_ph, ONLY : lrdrhous, iudrhous USE mp_global, ONLY : inter_pool_comm, intra_pool_comm USE mp, ONLY : mp_sum USE becmod, ONLY : bec_type, allocate_bec_type, deallocate_bec_type implicit none integer :: nt, mode, mu, na, is, ir, irr, iper, npe, nrstot, nu_i, nu_j, ik, & ipol ! counter on atomic types ! counter on modes ! counter on atoms and polarizations ! counter on atoms ! counter on spin ! counter on perturbations ! the number of points ! counter on modes ! counter on k-point ! counter on coordinates real(DP), allocatable :: wgg (:,:,:) ! the weight of each point complex(DP) :: zdotc, wdyn (3 * nat, 3 * nat) type (bec_type), pointer :: becq(:), alpq(:,:) complex(DP), allocatable :: dvlocin (:), drhous (:,:,:),& drhoust (:,:,:), dbecsum(:,:,:,:), dbecsum_nc(:,:,:,:,:) ! auxiliary to store bec at k+q ! auxiliary to store alphap at ! the change of the local potential ! the change of the charge density ! the change of the charge density ! the derivative ! ! The PAW case require dbecsumort so we recalculate this starting part ! This will be changed soon ! if (all_done) return if ((rec_code_read >=-20 .and..not.okpaw)) return dyn00(:,:) = (0.d0,0.d0) if (.not.okvan) return call start_clock ('drho') ! ! first compute the terms needed for the change of the charge density ! due to the displacement of the augmentation charge ! call compute_becsum_ph() ! call compute_alphasum() ! ! then compute the weights ! allocate (wgg (nbnd ,nbnd , nksq)) if (lgamma) then becq => becp1 alpq => alphap else allocate (becq ( nksq)) allocate (alpq ( 3, nksq)) do ik =1,nksq call allocate_bec_type ( nkb, nbnd, becq(ik)) DO ipol=1,3 CALL allocate_bec_type ( nkb, nbnd, alpq(ipol,ik)) ENDDO end do endif call compute_weight (wgg) ! ! becq and alpq are sufficient to compute the part of C^3 (See Eq. 37 ! which does not contain the local potential ! IF (.not.lgamma) call compute_becalp (becq, alpq) call compute_nldyn (dyn00, wgg, becq, alpq) ! ! now we compute the change of the charge density due to the change of ! the orthogonality constraint ! allocate (drhous ( dfftp%nnr, nspin_mag , 3 * nat)) allocate (dbecsum( nhm * (nhm + 1) /2, nat, nspin_mag, 3 * nat)) dbecsum=(0.d0,0.d0) IF (noncolin) THEN allocate (dbecsum_nc( nhm, nhm, nat, nspin, 3 * nat)) dbecsum_nc=(0.d0,0.d0) call compute_drhous_nc (drhous, dbecsum_nc, wgg, becq, alpq) ELSE call compute_drhous (drhous, dbecsum, wgg, becq, alpq) ENDIF if (.not.lgamma) then do ik=1,nksq call deallocate_bec_type(becq(ik)) DO ipol=1,3 call deallocate_bec_type(alpq(ipol,ik)) ENDDO end do deallocate (becq) deallocate (alpq) endif deallocate (wgg) ! ! The part of C^3 (Eq. 37) which contain the local potential can be ! evaluated with an integral of this change of potential and drhous ! allocate (dvlocin(dffts%nnr)) wdyn (:,:) = (0.d0, 0.d0) nrstot = dffts%nr1 * dffts%nr2 * dffts%nr3 do nu_i = 1, 3 * nat call compute_dvloc (nu_i, dvlocin) do nu_j = 1, 3 * nat do is = 1, nspin_lsda wdyn (nu_j, nu_i) = wdyn (nu_j, nu_i) + & zdotc (dffts%nnr, drhous(1,is,nu_j), 1, dvlocin, 1) * & omega / DBLE (nrstot) enddo enddo enddo #ifdef __MPI ! ! collect contributions from all pools (sum over k-points) ! call mp_sum ( dyn00, inter_pool_comm ) call mp_sum ( wdyn, inter_pool_comm ) ! ! collect contributions from nodes of a pool (sum over G & R space) ! call mp_sum ( wdyn, intra_pool_comm ) #endif call zaxpy (3 * nat * 3 * nat, (1.d0, 0.d0), wdyn, 1, dyn00, 1) ! ! force this term to be hermitean ! do nu_i = 1, 3 * nat do nu_j = 1, nu_i dyn00(nu_i,nu_j) = 0.5d0*( dyn00(nu_i,nu_j) + CONJG(dyn00(nu_j,nu_i))) dyn00(nu_j,nu_i) = CONJG(dyn00(nu_i,nu_j)) enddo enddo ! call tra_write_matrix('drho dyn00',dyn00,u,nat) ! ! add the augmentation term to the charge density and save it ! allocate (drhoust(dfftp%nnr, nspin_mag , npertx)) drhoust=(0.d0,0.d0) #ifdef __MPI ! ! The calculation of dbecsum is distributed across processors (see addusdbec) ! Sum over processors the contributions coming from each slice of bands ! IF (noncolin) THEN call mp_sum ( dbecsum_nc, intra_pool_comm ) ELSE call mp_sum ( dbecsum, intra_pool_comm ) END IF #endif IF (noncolin.and.okvan) CALL set_dbecsum_nc(dbecsum_nc, dbecsum, 3*nat) mode = 0 if (okpaw) becsumort=(0.0_DP,0.0_DP) do irr = 1, nirr npe = npert (irr) if (doublegrid) then do is = 1, nspin_mag do iper = 1, npe call cinterpolate (drhoust(1,is,iper), drhous(1,is,mode+iper), 1) enddo enddo else call zcopy (dfftp%nnr*nspin_mag*npe, drhous(1,1,mode+1), 1, drhoust, 1) endif call dscal (2*dfftp%nnr*nspin_mag*npe, 0.5d0, drhoust, 1) call addusddens (drhoust, dbecsum(1,1,1,mode+1), mode, npe, 1) do iper = 1, npe nu_i = mode+iper call davcio (drhoust (1, 1, iper), lrdrhous, iudrhous, nu_i, 1) enddo mode = mode+npe enddo #ifdef __MPI ! ! Collect the sum over k points in different pools. ! IF (okpaw) call mp_sum ( becsumort, inter_pool_comm ) #endif deallocate (drhoust) deallocate (dvlocin) deallocate (dbecsum) if (noncolin) deallocate(dbecsum_nc) deallocate (drhous) call stop_clock ('drho') return end subroutine drho PHonon/PH/q2qstar.f900000644000700200004540000002020612053145632013503 0ustar marsamoscm! ! Copyright (C) 2001-2012 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! ! A small utility that read the first q from a dynamical matrix file (either xml or plain text), ! recomputes the system symmetry (starting from the lattice) and generates the star of q. ! ! Useful for debugging and for producing the star of the wannier-phonon code output. ! ! Syntax: ! q2qstar.x filein [fileout] ! ! fileout default: filein.rot (old format) or filein.rot.xml (new format) ! !---------------------------------------------------------------------------- PROGRAM Q2QSTAR !---------------------------------------------------------------------------- ! USE kinds, ONLY : DP USE constants, ONLY : amu_ry USE parameters, ONLY : ntypx USE mp, ONLY : mp_bcast USE mp_global, ONLY : mp_startup, mp_global_end USE io_global, ONLY : ionode_id, ionode, stdout USE environment, ONLY : environment_start, environment_end ! symmetry USE symm_base, ONLY : s, invs, nsym, find_sym, set_sym_bl, irt, ftau, copy_sym, nrot, inverse_s ! small group symmetry USE modes, ONLY : rtau, nsymq, minus_q, irotmq, gi, gimq ! for reading the dyn.mat. USE cell_base, ONLY : at, bg, celldm, ibrav, omega USE ions_base, ONLY : nat, ityp, ntyp => nsp, atm, tau, amass ! as above, unused here USE control_ph, ONLY : xmldyn USE noncollin_module, ONLY : m_loc, nspin_mag ! USE dynmat, ONLY : w2 ! ! for non-xml file only: USE dynamicalq, ONLY : dq_phiq => phiq, dq_tau => tau, dq_ityp => ityp, zeu ! fox xml files only USE io_dyn_mat, ONLY : read_dyn_mat_param, read_dyn_mat_header, & read_dyn_mat, read_dyn_mat_tail, & write_dyn_mat_header ! IMPLICIT NONE ! CHARACTER(len=7),PARAMETER :: CODE="Q2QSTAR" CHARACTER(len=256) :: fildyn, filout INTEGER :: ierr, nargs ! INTEGER :: nqs, isq (48), imq, nqq REAL(DP) :: sxq(3, 48), xq(3), xqs(3,48), epsil(3,3) ! LOGICAL :: sym(48), lrigid LOGICAL, EXTERNAL :: has_xml ! COMPLEX(DP),ALLOCATABLE :: phi(:,:,:,:), d2(:,:) INTEGER :: i,j, icar,jcar, na,nb INTEGER :: iargc ! intrinsic function ! NAMELIST / input / fildyn ! CALL mp_startup() CALL environment_start(CODE) ! nargs = iargc() IF(nargs < 1) CALL errore(CODE, 'Argument is missing! Syntax: "q2qstar dynfile [outfile]"', 1) ! CALL getarg(1, fildyn) CALL mp_bcast(fildyn, ionode_id) ! ! check input IF (fildyn == ' ') CALL errore (CODE,' bad fildyn',1) xmldyn=has_xml(fildyn) ! ! set up output IF (nargs > 1) THEN CALL getarg(2, filout) ELSE filout = TRIM(fildyn)//".rot" ENDIF CALL mp_bcast(filout, ionode_id) ! ! ######################### reading ######################### XML_FORMAT_READ : & IF (xmldyn) THEN ! read params CALL read_dyn_mat_param(fildyn,ntyp,nat) ALLOCATE(m_loc(3,nat)) ALLOCATE(tau(3,nat)) ALLOCATE(ityp(nat)) ALLOCATE(zeu(3,3,nat)) ALLOCATE(phi(3,3,nat,nat)) ! read system information CALL read_dyn_mat_header(ntyp, nat, ibrav, nspin_mag, & celldm, at, bg, omega, atm, amass, tau, ityp, & m_loc, nqs, lrigid, epsil, zeu ) ! read dyn.mat. CALL read_dyn_mat(nat,1,xq,phi) ! close file CALL read_dyn_mat_tail(nat) ! ELSE XML_FORMAT_READ ! open file IF (ionode)OPEN (unit=1, file=fildyn,status='old',form='formatted',iostat=ierr) CALL mp_bcast(ierr, ionode_id) IF (ierr /= 0) CALL errore(CODE,'file '//TRIM(fildyn)//' missing!',1) ! read everything, this use global variables ntyp = ntypx CALL read_dyn_from_file (nqs, xqs, epsil, lrigid, & ntyp, nat, ibrav, celldm, at, atm, amass) ! IF (ionode) CLOSE(unit=1) ! xq = xqs(:,1) ALLOCATE(phi(3,3,nat,nat)) ALLOCATE(tau(3,nat)) ALLOCATE(ityp(nat)) phi = dq_phiq(:,:,:,:,1) tau = dq_tau ityp = dq_ityp !zeu = dq_zeu ! note: zeu from dynamicalq is a real(dp) array, zeu from control_ph is a flag (logical) amass = amass/amu_ry ! ENDIF XML_FORMAT_READ ! ! regenerate the lattice CALL latgen(ibrav,celldm,at(1,1),at(1,2),at(1,3),omega) at = at / celldm(1) ! bring at in units of alat CALL volume(celldm(1),at(1,1),at(1,2),at(1,3),omega) CALL recips(at(1,1),at(1,2),at(1,3),bg(1,1),bg(1,2),bg(1,3)) ! ! IF( nqs > 1) CALL errore(CODE, 'This code can in principle read dyn.mat. with the star of q, but it makes no sense', 1) WRITE(stdout,'(//,5x,a,3f14.9/)') "Dynamical matrix at q =", xq ! ! ######################### symmetry setup ######################### ! ~~~~~~~~ setup bravais lattice symmetry ~~~~~~~~ CALL set_sym_bl ( ) WRITE(stdout, '(5x,a,i3)') "Symmetries of bravais lattice: ", nrot ! ! ~~~~~~~~ setup crystal symmetry ~~~~~~~~ CALL find_sym ( nat, tau, ityp, 6,6,6, .false., m_loc ) WRITE(stdout, '(5x,a,i3)') "Symmetries of crystal: ", nsym ! ! ~~~~~~~~ setup small group of q symmetry ~~~~~~~~ ! part 1: call smallg_q and the copy_sym, minus_q = .true. sym = .false. sym(1:nsym) = .true. CALL smallg_q(xq, 0, at, bg, nsym, s, ftau, sym, minus_q) nsymq = copy_sym(nsym, sym) ! recompute the inverses as the order of sym.ops. has changed CALL inverse_s ( ) ! part 2: this computes gi, gimq call set_giq (xq,s,nsymq,nsym,irotmq,minus_q,gi,gimq) WRITE(stdout, '(5x,a,i3)') "Symmetries of small group of q:", nsymq IF(minus_q) WRITE(stdout, '(10x,a)') "in addition sym. q -> -q+G:" ! ! finally this does some of the above again and also computes rtau... ALLOCATE(rtau( 3, 48, nat)) CALL sgam_ph_new(at, bg, nsym, s, irt, tau, rtau, nat) ! ! ######################### star of q ######################### do na = 1, nat do nb = 1, nat call trntnsc (phi (1, 1, na, nb), at, bg, - 1) enddo enddo CALL symdynph_gq_new (xq, phi, s, invs, rtau, irt, nsymq, nat, & irotmq, minus_q) do na = 1, nat do nb = 1, nat call trntnsc (phi (1, 1, na, nb), at, bg, + 1) enddo enddo ! CALL star_q(xq, at, bg, nsym, s, invs, nqs, sxq, isq, imq, .true. ) ! XML_FORMAT_WRITE : & IF (xmldyn) THEN nqq=nqs IF (imq==0) nqq=2*nqs ! IF (lgamma.AND.done_epsil.AND.done_zeu) THEN ! CALL write_dyn_mat_header( fildyn, ntyp, nat, ibrav, nspin_mag, & ! celldm, at, bg, omega, atm, amass, tau, ityp, m_loc, & ! nqq, epsilon, zstareu, lraman, ramtns) ! ELSE CALL write_dyn_mat_header( filout, ntyp, nat, ibrav, nspin_mag, & celldm, at, bg, omega, atm, amass, tau,ityp,m_loc,nqq) ! ENDIF ELSE XML_FORMAT_WRITE OPEN (unit=1, file=filout,status='unknown',form='formatted',iostat=ierr) IF (ierr /= 0) CALL errore(CODE,'opening output file',1) CALL write_old_dyn_mat_head(1) ENDIF XML_FORMAT_WRITE ! ! repack phi to 3*nat,3*nat so that it can be repacked and then rerepacked again in q2qstar_ph ALLOCATE(d2(3*nat, 3*nat)) DO i = 1, 3 * nat na = (i - 1) / 3 + 1 icar = i - 3 * (na - 1) DO j = 1, 3 * nat nb = (j - 1) / 3 + 1 jcar = j - 3 * (nb - 1) d2 (i, j) = phi(icar, jcar, na, nb) ENDDO ENDDO ! CALL q2qstar_ph (d2, at, bg, nat, nsym, s, invs, irt, rtau, & nqs, sxq, isq, imq, 1) ALLOCATE(w2(3*nat)) CALL dyndia (xq, 3*nat, nat, ntyp, ityp, amass, 1, d2, w2) IF (.not.xmldyn) THEN WRITE(1, '(/,3a,/)') "File generated with q2qstar.x from '", TRIM(fildyn), "'" ! <-- to prevent crash with old versions of q2r.x CLOSE(1) ENDIF ! DEALLOCATE(phi, d2, w2) DEALLOCATE(rtau, tau, ityp) IF( .not.xmldyn ) DEALLOCATE(dq_phiq, dq_tau, dq_ityp, zeu) ! from read_dyn_from_file IF( xmldyn) DEALLOCATE(zeu, m_loc) DEALLOCATE(irt) ! from symm_base !---------------------------------------------------------------------------- END PROGRAM Q2QSTAR !---------------------------------------------------------------------------- ! PHonon/PH/incdrhous.f900000644000700200004540000001013512053145632014104 0ustar marsamoscm! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine incdrhous (drhoscf, weight, ik, dbecsum, evcr, wgg, becq, & alpq, mode) !----------------------------------------------------------------------- ! ! This routine computes the change of the charge density due ! to the displacement of the augmentation charge. Only the ! smooth part is computed here. ! USE kinds, only : DP USE ions_base, ONLY : ntyp => nsp, nat, ityp USE cell_base, ONLY : omega USE fft_base, ONLY : dffts USE fft_interfaces, ONLY: invfft USE gvecs, ONLY : nls USE noncollin_module, ONLY : npol USE uspp, ONLY : nkb, qq USE uspp_param,ONLY : nhm, nh USE wvfct, ONLY : nbnd, npwx USE qpoint, ONLY : nksq, igkq, npwq, ikks USE phus, ONLY : becp1, alphap USE control_ph, ONLY: nbnd_occ USE eqv, ONLY : evq, dpsi USE modes, ONLY : u USE mp_global, ONLY : intra_pool_comm USE mp, ONLY : mp_sum USE becmod, ONLY : bec_type implicit none integer :: ik, mode ! input: the k point ! input: the mode which is computed real(DP) :: weight, wgg (nbnd, nbnd, nksq) ! input: the weight of the k point ! input: the weights complex(DP) :: evcr (dffts%nnr, nbnd), drhoscf (dffts%nnr), & dbecsum(nhm * (nhm + 1) / 2, nat) ! input: the wavefunctions at k in real ! output: the change of the charge densi ! inp/out: the accumulated dbec type(bec_type) :: becq (nksq), &! (nkb, nbnd) alpq (3, nksq) ! input: the becp with psi_{k+q} ! input: the alphap with psi_{k+q} ! ! here the local variable ! real(DP) :: wgt ! the effective weight of the k point complex(DP), allocatable :: ps1 (:,:), dpsir (:) ! auxiliary space ! the change of wavefunctions in real sp integer :: ibnd, jbnd, nt, na, mu, ih, jh, ikb, jkb, ijkb0, & startb, lastb, ipol, ikk, ir, ig ! counters call start_clock ('incdrhous') allocate (dpsir( dffts%nnr)) allocate (ps1 ( nbnd , nbnd)) call divide (intra_pool_comm, nbnd, startb, lastb) ps1 (:,:) = (0.d0, 0.d0) ikk=ikks(ik) ! ! Here we prepare the two terms ! ijkb0 = 0 do nt = 1, ntyp do na = 1, nat if (ityp (na) == nt) then mu = 3 * (na - 1) if (abs(u(mu+1,mode)) + abs(u(mu+2,mode)) & + abs(u(mu+3,mode)) > 1.0d-12) then do ih = 1, nh (nt) ikb = ijkb0 + ih do jh = 1, nh (nt) jkb = ijkb0 + jh do ibnd = 1, nbnd do jbnd = startb, lastb do ipol = 1, 3 mu = 3 * (na - 1) + ipol ps1(ibnd,jbnd) = ps1(ibnd,jbnd) - qq(ih,jh,nt) * & ( alphap(ipol,ik)%k(ikb,ibnd) * CONJG(becq(ik)%k(jkb,jbnd)) + & becp1(ik)%k(ikb,ibnd) * CONJG(alpq(ipol,ik)%k(jkb,jbnd)) ) * & wgg (ibnd, jbnd, ik) * u (mu, mode) enddo enddo enddo enddo enddo endif ijkb0 = ijkb0 + nh (nt) endif enddo enddo #ifdef __MPI call mp_sum (ps1,intra_pool_comm) #endif dpsi (:,:) = (0.d0, 0.d0) wgt = 2.d0 * weight / omega do ibnd = 1, nbnd_occ (ikk) do jbnd = 1, nbnd call zaxpy (npwq, ps1(ibnd,jbnd), evq(1,jbnd), 1, dpsi(1,ibnd), 1) enddo dpsir(:) = (0.d0, 0.d0) do ig = 1, npwq dpsir(nls(igkq(ig))) = dpsi (ig, ibnd) enddo CALL invfft ('Wave', dpsir, dffts) do ir = 1, dffts%nnr drhoscf(ir) = drhoscf(ir) + wgt * dpsir(ir) * CONJG(evcr(ir,ibnd)) enddo enddo call addusdbec (ik, weight, dpsi, dbecsum) deallocate (ps1) deallocate (dpsir) call stop_clock ('incdrhous') return end subroutine incdrhous PHonon/PH/q2r.f900000644000700200004540000006531312053145632012622 0ustar marsamoscm! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !---------------------------------------------------------------------------- PROGRAM q2r !---------------------------------------------------------------------------- ! ! q2r.x: ! reads force constant matrices C(q) produced by the phonon code ! for a grid of q-points, calculates the corresponding set of ! interatomic force constants (IFC), C(R) ! ! Input data: Namelist "input" ! fildyn : input file name (character, must be specified) ! "fildyn"0 contains information on the q-point grid ! "fildyn"1-N contain force constants C_n = C(q_n) ! for n=1,...N, where N is the number of q-points ! in the irreducible brillouin zone ! Normally this should be the same as specified ! on input to the phonon code ! In the non collinear/spin-orbit case the files ! produced by ph.x are in .xml format. In this case ! fildyn is the same as in the phonon code + the .xml ! extension. ! flfrc : output file containing the IFC in real space ! (character, must be specified) ! zasr : Indicates type of Acoustic Sum Rules used for the Born ! effective charges (character): ! - 'no': no Acoustic Sum Rules imposed (default) ! - 'simple': previous implementation of the asr used ! (3 translational asr imposed by correction of ! the diagonal elements of the force-constants matrix) ! - 'crystal': 3 translational asr imposed by optimized ! correction of the IFC (projection). ! - 'one-dim': 3 translational asr + 1 rotational asr ! imposed by optimized correction of the IFC (the ! rotation axis is the direction of periodicity; it ! will work only if this axis considered is one of ! the cartesian axis). ! - 'zero-dim': 3 translational asr + 3 rotational asr ! imposed by optimized correction of the IFC. ! Note that in certain cases, not all the rotational asr ! can be applied (e.g. if there are only 2 atoms in a ! molecule or if all the atoms are aligned, etc.). ! In these cases the supplementary asr are cancelled ! during the orthonormalization procedure (see below). ! ! If a file "fildyn"0 is not found, the code will ignore variable "fildyn" ! and will try to read from the following cards the missing information ! on the q-point grid and file names: ! nr1,nr2,nr3: dimensions of the FFT grid formed by the q-point grid ! nfile : number of files containing C(q_n), n=1,nfile ! followed by nfile cards: ! filin : name of file containing C(q_n) ! The name and order of files is not important as long as q=0 is the first ! USE kinds, ONLY : DP USE mp, ONLY : mp_bcast USE mp_global, ONLY : mp_startup, mp_global_end USE dynamicalq, ONLY : phiq, tau, ityp, zeu USE fft_scalar, ONLY : cfft3d USE io_global, ONLY : ionode_id, ionode, stdout USE io_dyn_mat, ONLY : read_dyn_mat_param, read_dyn_mat_header, & read_dyn_mat, read_dyn_mat_tail, & write_dyn_mat_header, write_ifc USE environment, ONLY : environment_start, environment_end ! IMPLICIT NONE ! INTEGER, PARAMETER :: ntypx = 10 REAL(DP), PARAMETER :: eps=1.D-5, eps12=1.d-12 INTEGER :: nr1, nr2, nr3, nr(3) ! dimensions of the FFT grid formed by the q-point grid ! CHARACTER(len=20) :: crystal CHARACTER(len=256) :: fildyn, filin, filj, filf, flfrc CHARACTER(len=3) :: atm(ntypx) CHARACTER(LEN=6), EXTERNAL :: int_to_char ! LOGICAL :: lq, lrigid, lrigid1, lnogridinfo, xmldyn CHARACTER (LEN=10) :: zasr INTEGER :: m1, m2, m3, m(3), l1, l2, l3, i, j, j1, j2, na1, na2, ipol, nn INTEGER :: nat, nq, ntyp, iq, icar, nfile, ifile, nqs, nq_log INTEGER :: na, nt ! INTEGER :: gid, ibrav, ierr, nspin_mag, ios ! INTEGER, ALLOCATABLE :: nc(:,:,:) COMPLEX(DP), ALLOCATABLE :: phid(:,:,:,:,:) REAL(DP), ALLOCATABLE :: m_loc(:,:) ! REAL(DP) :: celldm(6), at(3,3), bg(3,3) REAL(DP) :: q(3,48), omega, xq, amass(ntypx), resi REAL(DP) :: epsil(3,3) ! logical :: la2F LOGICAL, EXTERNAL :: has_xml ! NAMELIST / input / fildyn, flfrc, zasr, la2F ! CALL mp_startup() CALL environment_start('Q2R') ! IF (ionode) CALL input_from_file ( ) ! fildyn = ' ' flfrc = ' ' zasr = 'no' ! la2F=.false. ! ! IF (ionode) READ ( 5, input, IOSTAT =ios ) CALL mp_bcast(ios, ionode_id) CALL errore('q2r','error reading input namelist', abs(ios)) CALL mp_bcast(fildyn, ionode_id) CALL mp_bcast(flfrc, ionode_id) CALL mp_bcast(zasr, ionode_id) CALL mp_bcast(la2f, ionode_id) ! ! check input ! IF (flfrc == ' ') CALL errore ('q2r',' bad flfrc',1) ! xmldyn=has_xml(fildyn) IF (ionode) THEN OPEN (unit=1, file=TRIM(fildyn)//'0', status='old', form='formatted', & iostat=ierr) lnogridinfo = ( ierr /= 0 ) IF (lnogridinfo) THEN WRITE (stdout,*) WRITE (stdout,*) ' file ',TRIM(fildyn)//'0', ' not found' WRITE (stdout,*) ' reading grid info from input' READ (5, *) nr1, nr2, nr3 READ (5, *) nfile ELSE WRITE (stdout,'(/,4x," reading grid info from file ",a)') & TRIM(fildyn)//'0' READ (1, *) nr1, nr2, nr3 READ (1, *) nfile CLOSE (unit=1, status='keep') END IF ENDIF CALL mp_bcast(nr1, ionode_id) CALL mp_bcast(nr2, ionode_id) CALL mp_bcast(nr3, ionode_id) CALL mp_bcast(nfile, ionode_id) CALL mp_bcast(lnogridinfo, ionode_id) ! IF (nr1 < 1 .OR. nr1 > 1024) CALL errore ('q2r',' nr1 wrong or missing',1) IF (nr2 < 1 .OR. nr2 > 1024) CALL errore ('q2r',' nr2 wrong or missing',1) IF (nr3 < 1 .OR. nr2 > 1024) CALL errore ('q2r',' nr3 wrong or missing',1) IF (nfile < 1 .OR. nfile > 1024) & CALL errore ('q2r','too few or too many file',MAX(1,nfile)) ! ! copy nrX -> nr(X) ! nr(1) = nr1 nr(2) = nr2 nr(3) = nr3 ! ! D matrix (analytical part) ! ntyp = ntypx ! avoids spurious out-of-bound errors ! ALLOCATE ( nc(nr1,nr2,nr3) ) nc = 0 ! ! Force constants in reciprocal space read from file ! DO ifile=1,nfile IF (lnogridinfo) THEN IF (ionode) READ(5,'(a)') filin call mp_bcast(filin, ionode_id) ELSE filin = TRIM(fildyn) // TRIM( int_to_char( ifile ) ) END IF WRITE (stdout,*) ' reading force constants from file ',TRIM(filin) IF (xmldyn) THEN CALL read_dyn_mat_param(filin,ntyp,nat) IF (ifile==1) THEN ALLOCATE (m_loc(3,nat)) ALLOCATE (tau(3,nat)) ALLOCATE (ityp(nat)) ALLOCATE (zeu(3,3,nat)) ENDIF IF (ifile==1) THEN CALL read_dyn_mat_header(ntyp, nat, ibrav, nspin_mag, & celldm, at, bg, omega, atm, amass, tau, ityp, & m_loc, nqs, lrigid, epsil, zeu ) ELSE CALL read_dyn_mat_header(ntyp, nat, ibrav, nspin_mag, & celldm, at, bg, omega, atm, amass, tau, ityp, m_loc, nqs) ENDIF ALLOCATE (phiq(3,3,nat,nat,nqs) ) DO iq=1,nqs CALL read_dyn_mat(nat,iq,q(:,iq),phiq(:,:,:,:,iq)) ENDDO CALL read_dyn_mat_tail(nat) ELSE IF (ionode) & OPEN (unit=1, file=filin,status='old',form='formatted',iostat=ierr) CALL mp_bcast(ierr, ionode_id) IF (ierr /= 0) CALL errore('q2r','file '//TRIM(filin)//' missing!',1) CALL read_dyn_from_file (nqs, q, epsil, lrigid, & ntyp, nat, ibrav, celldm, at, atm, amass) IF (ionode) CLOSE(unit=1) ENDIF IF (ifile == 1) THEN ! it must be allocated here because nat is read from file ALLOCATE (phid(nr1*nr2*nr3,3,3,nat,nat) ) ! lrigid1=lrigid CALL latgen(ibrav,celldm,at(1,1),at(1,2),at(1,3),omega) at = at / celldm(1) ! bring at in units of alat CALL volume(celldm(1),at(1,1),at(1,2),at(1,3),omega) CALL recips(at(1,1),at(1,2),at(1,3),bg(1,1),bg(1,2),bg(1,3)) IF (lrigid .AND. (zasr.NE.'no')) THEN CALL set_zasr ( zasr, nr1,nr2,nr3, nat, ibrav, tau, zeu) END IF END IF IF (lrigid.AND..NOT.lrigid1) CALL errore('q2r', & & 'file with dyn.mat. at q=0 should be first of the list',ifile) ! WRITE (stdout,*) ' nqs= ',nqs DO nq = 1,nqs WRITE(stdout,'(a,3f12.8)') ' q= ',(q(i,nq),i=1,3) lq = .TRUE. DO ipol=1,3 xq = 0.0d0 DO icar=1,3 xq = xq + at(icar,ipol) * q(icar,nq) * nr(ipol) END DO lq = lq .AND. (ABS(NINT(xq) - xq) .LT. eps) iq = NINT(xq) ! m(ipol)= MOD(iq,nr(ipol)) + 1 IF (m(ipol) .LT. 1) m(ipol) = m(ipol) + nr(ipol) END DO IF (.NOT.lq) CALL errore('init','q not allowed',1) IF(nc(m(1),m(2),m(3)).EQ.0) THEN nc(m(1),m(2),m(3))=1 IF (lrigid) THEN CALL rgd_blk (nr1,nr2,nr3,nat,phiq(1,1,1,1,nq),q(1,nq), & tau,epsil,zeu,bg,omega,-1.d0) END IF CALL trasl ( phid, phiq, nq, nr1,nr2,nr3, nat, m(1),m(2),m(3)) ELSE WRITE (stdout,'(3i4)') (m(i),i=1,3) CALL errore('init',' nc already filled: wrong q grid or wrong nr',1) END IF END DO IF (xmldyn) DEALLOCATE(phiq) END DO ! ! Check grid dimension ! nq_log = SUM (nc) IF (nq_log == nr1*nr2*nr3) THEN WRITE (stdout,'(/5x,a,i4)') ' q-space grid ok, #points = ',nq_log ELSE CALL errore('init',' missing q-point(s)!',1) END IF ! ! dyn.mat. FFT (use serial version) ! DO j1=1,3 DO j2=1,3 DO na1=1,nat DO na2=1,nat CALL cfft3d ( phid (:,j1,j2,na1,na2), & nr1,nr2,nr3, nr1,nr2,nr3, 1 ) phid(:,j1,j2,na1,na2) = & phid(:,j1,j2,na1,na2) / DBLE(nr1*nr2*nr3) END DO END DO END DO END DO ! ! Real space force constants written to file (analytical part) ! IF (xmldyn) THEN IF (lrigid) THEN CALL write_dyn_mat_header( flfrc, ntyp, nat, ibrav, nspin_mag, & celldm, at, bg, omega, atm, amass, tau, ityp, & m_loc, nqs, epsil, zeu) ELSE CALL write_dyn_mat_header( flfrc, ntyp, nat, ibrav, nspin_mag, & celldm, at, bg, omega, atm, amass, tau, ityp, m_loc, nqs) ENDIF CALL write_ifc(nr1,nr2,nr3,nat,phid) ELSE IF (ionode) THEN OPEN(unit=2,file=flfrc,status='unknown',form='formatted') WRITE(2,'(i3,i5,i3,6f11.7)') ntyp,nat,ibrav,celldm if (ibrav==0) then write (2,'(2x,3f15.9)') ((at(i,j),i=1,3),j=1,3) end if DO nt = 1,ntyp WRITE(2,*) nt," '",atm(nt),"' ",amass(nt) END DO DO na=1,nat WRITE(2,'(2i5,3f18.10)') na,ityp(na),(tau(j,na),j=1,3) END DO WRITE (2,*) lrigid IF (lrigid) THEN WRITE(2,'(3f15.7)') ((epsil(i,j),j=1,3),i=1,3) DO na=1,nat WRITE(2,'(i5)') na WRITE(2,'(3f15.7)') ((zeu(i,j,na),j=1,3),i=1,3) END DO END IF WRITE (2,'(4i4)') nr1, nr2, nr3 DO j1=1,3 DO j2=1,3 DO na1=1,nat DO na2=1,nat WRITE (2,'(4i4)') j1,j2,na1,na2 nn=0 DO m3=1,nr3 DO m2=1,nr2 DO m1=1,nr1 nn=nn+1 WRITE (2,'(3i4,2x,1pe18.11)') & m1,m2,m3, DBLE(phid(nn,j1,j2,na1,na2)) END DO END DO END DO END DO END DO END DO END DO CLOSE(2) ENDIF resi = SUM ( ABS (AIMAG ( phid ) ) ) IF (resi > eps12) THEN WRITE (stdout,"(/5x,' fft-check warning: sum of imaginary terms = ',e12.7)") resi ELSE WRITE (stdout,"(/5x,' fft-check success (sum of imaginary terms < 10^-12)')") END IF ! DEALLOCATE(phid, zeu, nc) IF (.NOT.xmldyn) DEALLOCATE(phiq) ! IF(la2F) CALL gammaq2r ( nfile, nat, nr1, nr2, nr3, at ) ! DEALLOCATE (tau, ityp) ! ! CALL environment_end('Q2R') CALL mp_global_end() ! END PROGRAM q2r ! !---------------------------------------------------------------------------- SUBROUTINE gammaq2r( nqtot, nat, nr1, nr2, nr3, at ) !---------------------------------------------------------------------------- ! USE kinds, ONLY : DP USE fft_scalar, ONLY : cfft3d USE io_global, ONLY : ionode, ionode_id, stdout USE mp, ONLY : mp_bcast ! IMPLICIT NONE INTEGER, INTENT(IN) :: nqtot, nat, nr1, nr2, nr3 REAL(DP), INTENT(IN) :: at(3,3) ! INTEGER, ALLOCATABLE :: nc(:,:,:) COMPLEX(DP), ALLOCATABLE :: gaminp(:,:,:,:,:), gamout(:,:,:,:,:) ! REAL(DP), PARAMETER :: eps=1.D-5, eps12=1.d-12 INTEGER :: nsig = 10, isig, filea2F, nstar, count_q, nq, nq_log, iq, & icar, ipol, m1,m2,m3, m(3), nr(3), j1,j2, na1, na2, nn LOGICAL :: lq REAL(DP) :: deg, ef, dosscf REAL(DP) :: q(3,48), xq, resi character(len=14) :: name ! ALLOCATE (gaminp(3,3,nat,nat,48), gamout(nr1*nr2*nr3,3,3,nat,nat) ) ALLOCATE ( nc (nr1,nr2,nr3) ) write (stdout,*) write (stdout,*) ' Preparing gamma for a2F ' write (stdout,*) ! nr(1) = nr1 nr(2) = nr2 nr(3) = nr3 ! DO isig=1, nsig filea2F = 50 + isig write(name,"(A7,I2)") 'a2Fq2r.',filea2F IF (ionode) open(filea2F, file=name, STATUS = 'old', FORM = 'formatted') nc = 0 ! ! to pass to matdyn, for each isig, we read: degauss, Fermi energy and DOS ! DO count_q=1,nqtot ! IF (ionode) THEN READ(filea2F,*) deg, ef, dosscf READ(filea2F,*) nstar ENDIF CALL mp_bcast(deg, ionode_id) CALL mp_bcast(ef, ionode_id) CALL mp_bcast(dosscf, ionode_id) CALL mp_bcast(nstar, ionode_id) ! CALL read_gamma ( nstar, nat, filea2F, q, gaminp ) ! do nq = 1,nstar lq = .true. do ipol=1,3 xq = 0.0d0 do icar=1,3 xq = xq + at(icar,ipol) * q(icar,nq) * nr(ipol) end do lq = lq .AND. (ABS(NINT(xq) - xq) < eps) iq = NINT(xq) ! m(ipol)= mod(iq,nr(ipol)) + 1 if (m(ipol) < 1) m(ipol) = m(ipol) + nr(ipol) end do !ipol IF (.NOT.lq) CALL errore('init','q not allowed',1) ! if(nc(m(1),m(2),m(3)) == 0) then nc(m(1),m(2),m(3)) = 1 CALL TRASL( gamout, gaminp, nq, nr1, nr2, nr3, nat, m(1), m(2), m(3) ) else call errore('init',' nc already filled: wrong q grid or wrong nr',1) end if enddo ! stars for given q-point ENDDO ! q-points ! nq_log = SUM (nc) if (nq_log == nr1*nr2*nr3) then write (stdout,*) write (stdout,'(" Broadening = ",F10.3)') deg write (stdout,'(5x,a,i4)') ' q-space grid ok, #points = ',nq_log else call errore('init',' missing q-point(s)!',1) end if do j1=1,3 do j2=1,3 do na1=1,nat do na2=1,nat call cfft3d ( gamout(:,j1,j2,na1,na2), & nr1,nr2,nr3, nr1,nr2,nr3, 1 ) end do end do end do end do gamout = gamout / DBLE (nr1*nr2*nr3) ! IF (ionode) close(filea2F) ! filea2F = 60 + isig write(name,"(A10,I2)") 'a2Fmatdyn.',filea2F IF (ionode) THEN open(filea2F, file=name, STATUS = 'unknown') ! WRITE(filea2F,*) deg, ef, dosscf write(filea2F,'(3i4)') nr1, nr2, nr3 do j1=1,3 do j2=1,3 do na1=1,nat do na2=1,nat write(filea2F,'(4i4)') j1,j2,na1,na2 nn=0 DO m3=1,nr3 DO m2=1,nr2 DO m1=1,nr1 nn=nn+1 write(filea2F,'(3i4,2x,1pe18.11)') & m1,m2,m3, DBLE(gamout(nn,j1,j2,na1,na2)) END DO END DO END DO end do ! na2 end do ! na1 end do ! j2 end do ! j1 close(filea2F) ENDIF ! ionode resi = SUM ( ABS ( AIMAG( gamout ) ) ) IF (resi > eps12) THEN WRITE (stdout,"(/5x,' fft-check warning: sum of imaginary terms = ',e12.7)") resi ELSE WRITE (stdout,"(/5x,' fft-check success (sum of imaginary terms < 10^-12)')") END IF ENDDO ! DEALLOCATE (gaminp, gamout ) ! END SUBROUTINE gammaq2r ! !----------------------------------------------------------------------- subroutine read_gamma (nqs, nat, ifn, xq, gaminp) !----------------------------------------------------------------------- ! USE kinds, ONLY : DP USE io_global, ONLY : ionode, ionode_id, stdout USE mp, ONLY : mp_bcast implicit none ! ! I/O variables integer, intent(in) :: nqs, nat, ifn real(DP), intent(out) :: xq(3,48) complex(DP), intent(out) :: gaminp(3,3,nat,nat,48) ! logical :: lrigid integer :: i, j, na, nb, nt, iq real(DP) :: phir(3),phii(3) CHARACTER(LEN=75) :: line ! ! Do iq=1,nqs IF (ionode) THEN READ(ifn,*) READ(ifn,*) READ(ifn,*) READ(ifn,'(11X,3F14.9)') (xq(i,iq),i=1,3) ! write(*,*) 'xq ',iq,(xq(i,iq),i=1,3) READ(ifn,*) END IF CALL mp_bcast(xq(:,iq), ionode_id) do na=1,nat do nb=1,nat IF (ionode) read(ifn,*) i,j CALL mp_bcast(i, ionode_id) CALL mp_bcast(j, ionode_id) if (i.ne.na) call errore('read_gamma','wrong na read',na) if (j.ne.nb) call errore('read_gamma','wrong nb read',nb) do i=1,3 IF (ionode) read (ifn,*) (phir(j),phii(j),j=1,3) CALL mp_bcast(phir, ionode_id) CALL mp_bcast(phii, ionode_id) do j = 1,3 gaminp(i,j,na,nb,iq) = CMPLX(phir(j),phii(j),kind=DP) end do ! write(*,*) 'gaminp ',(gaminp(i,j,na,nb,iq),j=1,3) end do end do end do ! ENDDO RETURN ! end subroutine read_gamma ! !---------------------------------------------------------------------------- SUBROUTINE trasl( phid, phiq, nq, nr1, nr2, nr3, nat, m1, m2, m3 ) !---------------------------------------------------------------------------- ! USE kinds, ONLY : DP ! IMPLICIT NONE INTEGER, intent(in) :: nr1, nr2, nr3, m1, m2, m3, nat, nq COMPLEX(DP), intent(in) :: phiq(3,3,nat,nat,48) COMPLEX(DP), intent(out) :: phid(nr1,nr2,nr3,3,3,nat,nat) ! INTEGER :: j1,j2, na1, na2 ! DO j1=1,3 DO j2=1,3 DO na1=1,nat DO na2=1,nat phid(m1,m2,m3,j1,j2,na1,na2) = & 0.5d0 * ( phiq(j1,j2,na1,na2,nq) + & CONJG(phiq(j2,j1,na2,na1,nq))) END DO END DO END DO END DO ! RETURN END SUBROUTINE trasl !---------------------------------------------------------------------- subroutine set_zasr ( zasr, nr1,nr2,nr3, nat, ibrav, tau, zeu) !----------------------------------------------------------------------- ! ! Impose ASR - refined version by Nicolas Mounet ! USE kinds, ONLY : DP USE io_global, ONLY : stdout implicit none character(len=10) :: zasr integer ibrav,nr1,nr2,nr3,nr,m,p,k,l,q,r integer n,i,j,n1,n2,n3,na,nb,nat,axis,i1,j1,na1 ! real(DP) sum, zeu(3,3,nat) real(DP) tau(3,nat), zeu_new(3,3,nat) ! real(DP) zeu_u(6*3,3,3,nat) ! These are the "vectors" associated with the sum rules on effective charges ! integer zeu_less(6*3),nzeu_less,izeu_less ! indices of vectors zeu_u that are not independent to the preceding ones, ! nzeu_less = number of such vectors, izeu_less = temporary parameter ! real(DP) zeu_w(3,3,nat), zeu_x(3,3,nat),scal,norm2 ! temporary vectors and parameters ! Initialization. ! n is the number of sum rules to be considered (if zasr.ne.'simple') ! and 'axis' is the rotation axis in the case of a 1D system ! (i.e. the rotation axis is (Ox) if axis='1', (Oy) if axis='2' ! and (Oz) if axis='3') ! if((zasr.ne.'simple').and.(zasr.ne.'crystal').and.(zasr.ne.'one-dim') & .and.(zasr.ne.'zero-dim')) then call errore('q2r','invalid Acoustic Sum Rulei for Z*:' // zasr, 1) endif if(zasr.eq.'crystal') n=3 if(zasr.eq.'one-dim') then ! the direction of periodicity is the rotation axis ! It will work only if the crystal axis considered is one of ! the cartesian axis (typically, ibrav=1, 6 or 8, or 4 along the ! z-direction) if (nr1*nr2*nr3.eq.1) axis=3 if ((nr1.ne.1).and.(nr2*nr3.eq.1)) axis=1 if ((nr2.ne.1).and.(nr1*nr3.eq.1)) axis=2 if ((nr3.ne.1).and.(nr1*nr2.eq.1)) axis=3 if (((nr1.ne.1).and.(nr2.ne.1)).or.((nr2.ne.1).and. & (nr3.ne.1)).or.((nr1.ne.1).and.(nr3.ne.1))) then call errore('q2r','too many directions of & & periodicity in 1D system',axis) endif if ((ibrav.ne.1).and.(ibrav.ne.6).and.(ibrav.ne.8).and. & ((ibrav.ne.4).or.(axis.ne.3)) ) then write(stdout,*) 'zasr: rotational axis may be wrong' endif write(stdout,'("zasr rotation axis in 1D system= ",I4)') axis n=4 endif if(zasr.eq.'zero-dim') n=6 ! Acoustic Sum Rule on effective charges ! if(zasr.eq.'simple') then do i=1,3 do j=1,3 sum=0.0d0 do na=1,nat sum = sum + zeu(i,j,na) end do do na=1,nat zeu(i,j,na) = zeu(i,j,na) - sum/nat end do end do end do else ! generating the vectors of the orthogonal of the subspace to project ! the effective charges matrix on ! zeu_u(:,:,:,:)=0.0d0 do i=1,3 do j=1,3 do na=1,nat zeu_new(i,j,na)=zeu(i,j,na) enddo enddo enddo ! p=0 do i=1,3 do j=1,3 ! These are the 3*3 vectors associated with the ! translational acoustic sum rules p=p+1 zeu_u(p,i,j,:)=1.0d0 ! enddo enddo ! if (n.eq.4) then do i=1,3 ! These are the 3 vectors associated with the ! single rotational sum rule (1D system) p=p+1 do na=1,nat zeu_u(p,i,MOD(axis,3)+1,na)=-tau(MOD(axis+1,3)+1,na) zeu_u(p,i,MOD(axis+1,3)+1,na)=tau(MOD(axis,3)+1,na) enddo ! enddo endif ! if (n.eq.6) then do i=1,3 do j=1,3 ! These are the 3*3 vectors associated with the ! three rotational sum rules (0D system - typ. molecule) p=p+1 do na=1,nat zeu_u(p,i,MOD(j,3)+1,na)=-tau(MOD(j+1,3)+1,na) zeu_u(p,i,MOD(j+1,3)+1,na)=tau(MOD(j,3)+1,na) enddo ! enddo enddo endif ! ! Gram-Schmidt orthonormalization of the set of vectors created. ! nzeu_less=0 do k=1,p zeu_w(:,:,:)=zeu_u(k,:,:,:) zeu_x(:,:,:)=zeu_u(k,:,:,:) do q=1,k-1 r=1 do izeu_less=1,nzeu_less if (zeu_less(izeu_less).eq.q) r=0 enddo if (r.ne.0) then call sp_zeu(zeu_x,zeu_u(q,:,:,:),nat,scal) zeu_w(:,:,:) = zeu_w(:,:,:) - scal* zeu_u(q,:,:,:) endif enddo call sp_zeu(zeu_w,zeu_w,nat,norm2) if (norm2.gt.1.0d-16) then zeu_u(k,:,:,:) = zeu_w(:,:,:) / DSQRT(norm2) else nzeu_less=nzeu_less+1 zeu_less(nzeu_less)=k endif enddo ! ! Projection of the effective charge "vector" on the orthogonal of the ! subspace of the vectors verifying the sum rules ! zeu_w(:,:,:)=0.0d0 do k=1,p r=1 do izeu_less=1,nzeu_less if (zeu_less(izeu_less).eq.k) r=0 enddo if (r.ne.0) then zeu_x(:,:,:)=zeu_u(k,:,:,:) call sp_zeu(zeu_x,zeu_new,nat,scal) zeu_w(:,:,:) = zeu_w(:,:,:) + scal*zeu_u(k,:,:,:) endif enddo ! ! Final substraction of the former projection to the initial zeu, to get ! the new "projected" zeu ! zeu_new(:,:,:)=zeu_new(:,:,:) - zeu_w(:,:,:) call sp_zeu(zeu_w,zeu_w,nat,norm2) write(stdout,'("Norm of the difference between old and new effective ", & & "charges: " , F25.20)') SQRT(norm2) ! ! Check projection ! !write(6,'("Check projection of zeu")') !do k=1,p ! zeu_x(:,:,:)=zeu_u(k,:,:,:) ! call sp_zeu(zeu_x,zeu_new,nat,scal) ! if (DABS(scal).gt.1d-10) write(6,'("k= ",I8," zeu_new|zeu_u(k)= ",F15.10)') k,scal !enddo ! do i=1,3 do j=1,3 do na=1,nat zeu(i,j,na)=zeu_new(i,j,na) enddo enddo enddo endif ! ! return end subroutine set_zasr ! !---------------------------------------------------------------------- subroutine sp_zeu(zeu_u,zeu_v,nat,scal) !----------------------------------------------------------------------- ! ! does the scalar product of two effective charges matrices zeu_u and zeu_v ! (considered as vectors in the R^(3*3*nat) space, and coded in the usual way) ! USE kinds, ONLY : DP implicit none integer i,j,na,nat real(DP) zeu_u(3,3,nat) real(DP) zeu_v(3,3,nat) real(DP) scal ! ! scal=0.0d0 do i=1,3 do j=1,3 do na=1,nat scal=scal+zeu_u(i,j,na)*zeu_v(i,j,na) enddo enddo enddo ! return ! end subroutine sp_zeu PHonon/PH/compute_nldyn.f900000644000700200004540000003536612053145632015003 0ustar marsamoscm! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine compute_nldyn (wdyn, wgg, becq, alpq) !----------------------------------------------------------------------- ! ! This routine computes the term of the dynamical matrix due to ! the orthogonality constraint. Only the part which is due to ! the nonlocal terms is computed here ! USE kinds, ONLY : DP USE klist, ONLY : wk USE lsda_mod, ONLY : lsda, current_spin, isk, nspin USE ions_base, ONLY : nat, ityp, ntyp => nsp USE noncollin_module, ONLY : noncolin, npol USE uspp, ONLY : nkb, qq, qq_so USE uspp_param,ONLY : nh, nhm USE spin_orb, ONLY : lspinorb USE wvfct, ONLY : nbnd, et USE qpoint, ONLY : nksq, ikks, ikqs USE modes, ONLY : u USE phus, ONLY : becp1, alphap, int1, int2, & int2_so, int1_nc USE control_ph, ONLY : nbnd_occ, rec_code_read USE mp_global, ONLY: intra_pool_comm USE mp, ONLY: mp_sum USE becmod, ONLY : bec_type implicit none type (bec_type) :: becq (nksq), & ! input: the becp with psi_{k+q} alpq(3, nksq) complex(DP) :: wdyn (3 * nat, 3 * nat) ! input: the alphap with psi_{k} ! output: the term of the dynamical matrix real(DP) :: wgg (nbnd, nbnd, nksq) ! input: the weights complex(DP) :: ps, aux1 (nbnd), aux2 (nbnd) complex(DP), allocatable :: ps1 (:,:), ps2 (:,:,:), ps3 (:,:), ps4 (:,:,:) complex(DP), allocatable :: ps1_nc(:,:,:), ps2_nc(:,:,:,:), & ps3_nc (:,:,:), ps4_nc (:,:,:,:), & deff_nc(:,:,:,:) real(DP), allocatable :: deff(:,:,:) ! work space complex(DP) :: dynwrk (3 * nat, 3 * nat), ps_nc(2) ! auxiliary dynamical matrix integer :: ik, ikk, ikq, ibnd, jbnd, ijkb0, ijkb0b, ih, jh, ikb, & jkb, ipol, jpol, startb, lastb, na, nb, nt, ntb, nu_i, nu_j, & na_icart, na_jcart, mu, nu, is, js, ijs ! counters IF (rec_code_read >=-20) return IF (noncolin) THEN allocate (ps1_nc ( nkb, npol, nbnd)) allocate (ps2_nc ( nkb, npol, nbnd , 3)) allocate (ps3_nc ( nkb, npol, nbnd)) allocate (ps4_nc ( nkb, npol, nbnd , 3)) allocate (deff_nc ( nhm, nhm, nat, nspin)) ELSE allocate (ps1 ( nkb, nbnd)) allocate (ps2 ( nkb, nbnd , 3)) allocate (ps3 ( nkb, nbnd)) allocate (ps4 ( nkb, nbnd , 3)) allocate (deff ( nhm, nhm, nat )) END IF dynwrk (:,:) = (0.d0, 0.d0) call divide (intra_pool_comm, nbnd, startb, lastb) do ik = 1, nksq ikk = ikks(ik) ikq = ikqs(ik) if (lsda) current_spin = isk (ikk) IF (noncolin) THEN ps1_nc = (0.d0, 0.d0) ps2_nc = (0.d0, 0.d0) ps3_nc = (0.d0, 0.d0) ps4_nc = (0.d0, 0.d0) ELSE ps1 = (0.d0, 0.d0) ps2 = (0.d0, 0.d0) ps3 = (0.d0, 0.d0) ps4 = (0.d0, 0.d0) END IF ! ! Here we prepare the two terms ! do ibnd = 1, nbnd IF (noncolin) THEN CALL compute_deff_nc(deff_nc,et(ibnd,ikk)) ELSE CALL compute_deff(deff,et(ibnd,ikk)) ENDIF ijkb0 = 0 do nt = 1, ntyp do na = 1, nat if (ityp (na) == nt) then do ih = 1, nh (nt) ikb = ijkb0 + ih do jh = 1, nh (nt) jkb = ijkb0 + jh IF (noncolin) THEN ijs=0 DO is=1,npol DO js=1,npol ijs=ijs+1 ps1_nc (ikb, is, ibnd) = & ps1_nc (ikb, is, ibnd) + & deff_nc(ih,jh,na,ijs)* & becp1(ik)%nc (jkb, js, ibnd) END DO END DO IF (lspinorb) THEN ijs=0 DO is=1,npol DO js=1,npol ijs=ijs+1 ps3_nc (ikb, is, ibnd) = & ps3_nc (ikb, is, ibnd) - & qq_so(ih,jh,ijs,nt)*becq(ik)%nc(jkb,js,ibnd) END DO END DO ELSE DO is=1,npol ps3_nc(ikb,is,ibnd)=ps3_nc(ikb,is,ibnd) - & qq (ih, jh, nt) * becq(ik)%nc (jkb, is, ibnd) ENDDO END IF ELSE ps1 (ikb, ibnd) = ps1 (ikb, ibnd) + & deff(ih,jh,na) * & becp1(ik)%k (jkb, ibnd) ps3 (ikb, ibnd) = ps3 (ikb, ibnd) - & qq (ih, jh, nt) * becq(ik)%k (jkb, ibnd) END IF do ipol = 1, 3 IF (noncolin) THEN ijs=0 DO is=1,npol DO js=1,npol ijs=ijs+1 ps2_nc(ikb,is,ibnd,ipol) = & ps2_nc(ikb,is,ibnd,ipol) + & deff_nc(ih,jh,na,ijs) * & alphap(ipol,ik)%nc(jkb, js, ibnd)+ & int1_nc(ih, jh, ipol, na, ijs) * & becp1(ik)%nc (jkb, js, ibnd) END DO END DO IF (lspinorb) THEN ijs=0 DO is=1,npol DO js=1,npol ijs=ijs+1 ps4_nc(ikb,is,ibnd,ipol) = & ps4_nc(ikb,is,ibnd,ipol)- & qq_so(ih,jh,ijs,nt) * & alpq(ipol,ik)%nc(jkb,js,ibnd) END DO END DO ELSE DO is=1,npol ps4_nc(ikb,is,ibnd,ipol) = & ps4_nc(ikb,is,ibnd,ipol)- & qq(ih,jh,nt)*alpq(ipol,ik)%nc(jkb,is,ibnd) END DO END IF ELSE ps2 (ikb, ibnd, ipol) = ps2 (ikb, ibnd, ipol) + & deff (ih, jh, na) * & alphap(ipol,ik)%k(jkb, ibnd) + & int1 (ih, jh, ipol, na, current_spin) * & becp1(ik)%k (jkb, ibnd) ps4 (ikb, ibnd, ipol) = ps4 (ikb, ibnd, ipol) - & qq (ih, jh, nt) * alpq(ipol,ik)%k (jkb,ibnd) END IF enddo ! ipol enddo enddo ijkb0 = ijkb0 + nh (nt) endif enddo enddo END DO ! ! Here starts the loop on the atoms (rows) ! ijkb0 = 0 do nt = 1, ntyp do na = 1, nat if (ityp (na) .eq.nt) then do ipol = 1, 3 mu = 3 * (na - 1) + ipol do ibnd = 1, nbnd_occ (ikk) aux1 (:) = (0.d0, 0.d0) do ih = 1, nh (nt) ikb = ijkb0 + ih do jbnd = startb, lastb IF (noncolin) THEN aux1 (jbnd) = aux1 (jbnd) + & CONJG(alpq(ipol,ik)%nc(ikb,1,jbnd))*ps1_nc(ikb,1,ibnd)+& CONJG(becq(ik)%nc(ikb,1,jbnd))*ps2_nc(ikb,1,ibnd,ipol)+& CONJG(alpq(ipol,ik)%nc(ikb,2,jbnd))*ps1_nc(ikb,2,ibnd)+& CONJG(becq(ik)%nc(ikb,2,jbnd))*ps2_nc(ikb,2,ibnd,ipol) ELSE aux1 (jbnd) = aux1 (jbnd) + & CONJG(alpq(ipol,ik)%k(ikb,jbnd))*ps1(ikb,ibnd)+& CONJG(becq(ik)%k(ikb,jbnd))*ps2(ikb,ibnd,ipol) END IF enddo enddo ijkb0b = 0 do ntb = 1, ntyp do nb = 1, nat if (ityp (nb) == ntb) then do ih = 1, nh (ntb) ikb = ijkb0b + ih ps_nc =(0.d0,0.d0) ps = (0.d0, 0.d0) do jh = 1, nh (ntb) jkb = ijkb0b + jh IF (noncolin) THEN IF (lspinorb) THEN ijs=0 DO is=1,npol DO js=1,npol ijs=ijs+1 ps_nc(is) = ps_nc(is) + & int2_so(ih,jh,ipol,na,nb,ijs)*& becp1(ik)%nc(jkb,js,ibnd) END DO END DO ELSE DO is=1,npol ps_nc(is) = ps_nc(is) + & int2(ih,jh,ipol,na,nb)*& becp1(ik)%nc(jkb,is,ibnd) END DO ENDIF ELSE ps = ps + int2 (ih, jh, ipol, na, nb) * & becp1(ik)%k (jkb, ibnd) END IF enddo do jbnd = startb, lastb IF (noncolin) THEN aux1(jbnd) = aux1 (jbnd) + & ps_nc(1)*CONJG(becq(ik)%nc(ikb,1,jbnd))+& ps_nc(2)*CONJG(becq(ik)%nc(ikb,2,jbnd)) ELSE aux1(jbnd) = aux1 (jbnd) + & ps * CONJG(becq(ik)%k(ikb,jbnd)) END IF enddo enddo ijkb0b = ijkb0b + nh (ntb) endif enddo enddo ! ! here starts the second loop on the atoms ! ijkb0b = 0 do ntb = 1, ntyp do nb = 1, nat if (ityp (nb) == ntb) then do jpol = 1, 3 nu = 3 * (nb - 1) + jpol aux2 (:) = (0.d0, 0.d0) do ih = 1, nh (ntb) ikb = ijkb0b + ih do jbnd = startb, lastb IF (noncolin) THEN aux2 (jbnd) = aux2 (jbnd) + & wgg(ibnd, jbnd, ik) * & (CONJG(alphap(jpol,ik)%nc(ikb,1,ibnd))*& ps3_nc (ikb, 1, jbnd) + & CONJG(becp1(ik)%nc (ikb,1,ibnd))* & ps4_nc (ikb, 1, jbnd, jpol) + & CONJG(alphap(jpol,ik)%nc(ikb,2,ibnd))*& ps3_nc (ikb,2,jbnd) + & CONJG(becp1(ik)%nc (ikb,2,ibnd)) * & ps4_nc (ikb, 2, jbnd, jpol) ) ELSE aux2 (jbnd) = aux2 (jbnd) + & wgg (ibnd, jbnd, ik) * & (CONJG(alphap(jpol,ik)%k(ikb,ibnd))*& ps3 (ikb, jbnd) + & CONJG(becp1(ik)%k (ikb, ibnd) ) * & ps4 (ikb, jbnd, jpol) ) END IF enddo enddo do jbnd = startb, lastb dynwrk (nu, mu) = dynwrk (nu, mu) + & 2.d0*wk(ikk) * aux2(jbnd) * aux1(jbnd) enddo enddo ijkb0b = ijkb0b + nh (ntb) endif enddo enddo enddo enddo ijkb0 = ijkb0 + nh (nt) endif enddo enddo enddo #ifdef __MPI call mp_sum ( dynwrk, intra_pool_comm ) #endif do nu_i = 1, 3 * nat do nu_j = 1, 3 * nat ps = (0.0d0, 0.0d0) do na_jcart = 1, 3 * nat do na_icart = 1, 3 * nat ps = ps + CONJG(u (na_icart, nu_i) ) * dynwrk (na_icart, & na_jcart) * u (na_jcart, nu_j) enddo enddo wdyn (nu_i, nu_j) = wdyn (nu_i, nu_j) + ps enddo enddo ! call tra_write_matrix('nldyn wdyn',wdyn,u,nat) ! call stop_ph(.true.) IF (noncolin) THEN deallocate (ps4_nc) deallocate (ps3_nc) deallocate (ps2_nc) deallocate (ps1_nc) deallocate (deff_nc) ELSE deallocate (ps4) deallocate (ps3) deallocate (ps2) deallocate (ps1) deallocate (deff) END IF return end subroutine compute_nldyn PHonon/PH/phcom.f900000644000700200004540000003652712053145632013231 0ustar marsamoscm! ! Copyright (C) 2001-2011 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !---------------------------------------------------------------------------- ! ! ... Common variables for the phonon program ! MODULE modes USE kinds, ONLY : DP ! ! ... The variables needed to describe the modes and the small group of q ! SAVE ! INTEGER :: irgq(48), nsymq, irotmq, nirr, nmodes ! selects the operations of the small group ! the number of symmetry of the small group ! selects the symmetry sending q <-> -q+G ! number of irreducible representations contained in the dynamical matrix ! number of modes ! number of crystal sym.ops. for q=0 INTEGER, ALLOCATABLE, TARGET :: npert(:) !3 * nat ) ! the number of perturbations per IR INTEGER :: npertx ! max number of perturbations per IR REAL (DP), ALLOCATABLE :: rtau(:,:,:) !3, 48, nat) ! coordinates of direct translations REAL (DP) :: gi(3,48), gimq(3) ! the possible G associated to each symmetry ! the G associated to the symmetry q<->-q+G COMPLEX (DP), POINTER :: & u(:,:), &! 3 * nat, 3 * nat), t(:,:,:,:), &! npertx, npertx, 48,3 * nat), tmq(:,:,:) ! npertx, npertx, 3 * nat) ! the transformation modes patterns ! the mode for deltarho ! the symmetry in the base of the pattern ! the symmetry q<->-q in the base of the pa LOGICAL :: & minus_q, & ! if .TRUE. there is the symmetry sending q<->-q invsymq ! if .TRUE. the small group of q has inversion CHARACTER(15), ALLOCATABLE :: name_rap_mode(:) ! symmetry type of each mode INTEGER, ALLOCATABLE :: num_rap_mode(:) ! number of the representation for ! each mode ! END MODULE modes ! ! MODULE dynmat USE kinds, ONLY : DP ! ! ... The dynamical matrix ! SAVE ! COMPLEX (DP), ALLOCATABLE :: & dyn00(:,:), &! 3 * nat, 3 * nat), dyn(:,:), &! 3 * nat, 3 * nat) dyn_rec(:,:) ! 3 * nat, 3 * nat) ! the initial dynamical matrix ! the dynamical matrix ! the contribution of each representation to the dynamical matrix REAL (DP), ALLOCATABLE :: & w2(:) ! 3 * nat) ! omega^2 ! END MODULE dynmat ! ! MODULE qpoint USE kinds, ONLY : DP USE parameters, ONLY : npk ! ! ... The q point ! SAVE ! INTEGER, POINTER :: igkq(:) ! npwx) ! correspondence k+q+G <-> G INTEGER :: nksq, npwq ! the real number of k points ! the number of plane waves for q INTEGER, ALLOCATABLE :: ikks(:), ikqs(:) ! the index of k point in the list of k ! the index of k+q point in the list of k REAL (DP) :: xq(3) ! the coordinates of the q point COMPLEX (DP), ALLOCATABLE :: eigqts(:) ! nat) ! the phases associated to the q ! END MODULE qpoint ! ! MODULE eqv USE kinds, ONLY : DP ! ! ... The wavefunctions at point k+q ! SAVE ! COMPLEX (DP), POINTER :: evq(:,:) ! ! ... The variable describing the linear response problem ! COMPLEX (DP), ALLOCATABLE :: dvpsi(:,:), dpsi(:,:), drhoscfs (:,:,:) ! the product of dV psi ! the change of the wavefunctions REAL (DP), ALLOCATABLE :: dmuxc(:,:,:) ! nrxx, nspin, nspin), REAL (DP), ALLOCATABLE, TARGET :: vlocq(:,:) ! ngm, ntyp) ! the derivative of the xc potential ! the local potential at q+G REAL (DP), ALLOCATABLE :: eprec(:,:) ! needed for preconditioning ! END MODULE eqv ! ! MODULE efield_mod USE kinds, ONLY : DP ! ! ... the variables for the electric field perturbation ! SAVE ! REAL (DP) :: epsilon (3, 3) REAL (DP), ALLOCATABLE :: & zstareu(:,:,:), &! 3, 3, nat), zstarue(:,:,:) ! 3, nat, 3) ! the dielectric constant ! the effective charges Z(E,Us) (E=scf,Us=bare) ! the effective charges Z(Us,E) (Us=scf,E=bare) COMPLEX (DP), ALLOCATABLE :: & zstareu0(:,:), &! 3, 3 * nat), zstarue0(:,:), &! 3 * nat, 3) zstarue0_rec(:,:) ! 3 * nat, 3) ! the effective charges ! END MODULE efield_mod ! ! MODULE nlcc_ph USE kinds, ONLY : DP ! ! ... The variables needed for non-linear core correction ! SAVE ! COMPLEX (DP), ALLOCATABLE, TARGET :: drc(:,:) ! ngm, ntyp) ! contain the rhoc (without structure fac) for all atomic types LOGICAL :: nlcc_any ! .T. if any atom-type has nlcc ! END MODULE nlcc_ph ! ! MODULE gc_ph USE kinds, ONLY : DP ! ! ... The variables needed for gradient corrected calculations ! SAVE ! REAL (DP), ALLOCATABLE :: & grho(:,:,:), &! 3, nrxx, nspin), gmag(:,:,:), &! 3, nrxx, nspin), vsgga(:), &! nrxx segni(:), &! nrxx dvxc_rr(:,:,:), &! nrxx, nspin, nspin), & dvxc_sr(:,:,:), &! nrxx, nspin, nspin), dvxc_ss(:,:,:), &! nrxx, nspin, nspin), & dvxc_s(:,:,:) ! nrxx, nspin, nspin) ! ! in the noncollinear case gmag contains the gradient of the magnetization ! grho the gradient of rho+ and of rho-, the eigenvalues of the spin density ! vsgga= 0.5* (V_up-V_down) to be used in the calculation of the change ! of the exchange and correlation magnetic field. ! gradient of the unpert. density ! ! derivatives of the E_xc functiona ! r=rho and s=|grad(rho)| ! END MODULE gc_ph ! ! MODULE phus USE kinds, ONLY : DP USE becmod, ONLY : bec_type ! ! ... These are additional variables needed for the linear response ! ... program with the US pseudopotentials ! SAVE ! REAL (DP), ALLOCATABLE :: & alphasum(:,:,:,:), &! nhm*(nhm+1)/2,3,nat,nspin) ! used to compute modes dpqq(:,:,:,:) ! (nhm, nhm, 3, ntyp) ! alphasum contains \sum_i + (m-n) ! dipole moment of each Q COMPLEX (DP), ALLOCATABLE :: & int1(:,:,:,:,:), &! nhm, nhm, 3, nat, nspin),& int2(:,:,:,:,:), &! nhm, nhm, 3,nat, nat),& int3(:,:,:,:,:), &! nhm, nhm, npert, nat, nspin),& int3_paw(:,:,:,:,:), &! nhm, nhm, npert, nat, nspin),& int4(:,:,:,:,:), &! nhm*(nhm+1)/2, 3, 3, nat, nspin),& int5(:,:,:,:,:), &! nhm*(nhm+1)/2, 3, 3, nat, nat),& int1_nc(:,:,:,:,:), &! nhm, nhm, 3, nat, nspin),& int2_so(:,:,:,:,:,:), &! nhm, nhm, 3, nat,nat,nspin),& int3_nc(:,:,:,:,:), &! nhm, nhm, npert, nat, nspin),& int4_nc(:,:,:,:,:,:), &! nhm, nhm, 3, 3, nat, nspin),& int5_so(:,:,:,:,:,:,:), &! nhm*(nhm+1)/2, 3, 3, nat, nat, nspin),& ! ! These variables contains the five integrals defined in PRB 64, 35118 (2001) ! int1 -> \int V_eff d/du (Q) d^3r ! int2 -> \int d/du (V_loc) Q d^3r ! int3 -> \int d\du (V_Hxc) Q d^3r ! int4 -> \int V_eff d^2/dudu (Q) d^3r ! int5 -> \int d/du (V_loc) d/du (Q) d^3r ! ! int3_paw contains d/du (D^1-\tilde D^1) ! ! becsum_nc(:,:,:,:), &! nhm*(nhm+1)/2,nat,npol,npol) becsumort(:,:,:,:), &! nhm*(nhm+1)/2,nat,nspin,3*nat) alphasum_nc(:,:,:,:,:), &! nhm*(nhm+1)/2,3,nat,npol,npol) dpqq_so(:,:,:,:,:) ! nhm, nhm, nspin, 3, ntyp ! ! becsum contains \sum_i <\psi_i | \beta_n><\beta_m| \psi_i > + (m-n) ! besumort contains alphasum+\sum_i <\psi_i | \beta_n><\beta_m| \delta \psi_i > ! dpqq_so dipole moment of each Q multiplied by the fcoef factors ! type (bec_type), ALLOCATABLE, TARGET :: & becp1(:) ! (nksq); (nkbtot, nbnd) ! ! becp1 contains < beta_n | \psi_i > ! type (bec_type), ALLOCATABLE, TARGET :: & alphap(:,:) ! nkbtot, nbnd, 3, nksq) ! ! alphap contains < d\du (\beta_n) | psi_i> ! END MODULE phus ! ! MODULE partial USE kinds, ONLY : DP ! ! ... the variables needed for partial computation of dynamical matrix ! SAVE ! INTEGER, ALLOCATABLE :: & comp_irr(:), &! (3*nat) : 1 if this irr.rep. has to be computed done_irr(:), &! (3*nat) : 1 if this irr.rep. has been done atomo(:) ! (nat) : list of the atoms that moves INTEGER :: nat_todo, & ! number of atoms to compute nat_todo_input ! nat_todo given in input LOGICAL :: all_comp ! if .TRUE. all representation have been computed ! END MODULE partial ! MODULE gamma_gamma INTEGER, ALLOCATABLE :: & has_equivalent(:), & ! 0 if the atom has to be calculated with_symmetry(:), & ! calculated by symmetry n_equiv_atoms(:), & ! number of equivalent atoms equiv_atoms(:,:) ! which atoms are equivalent INTEGER :: n_diff_sites, & ! Number of different sites nasr ! atom calculated with asr ! LOGICAL :: asr ! if true apply the asr END MODULE gamma_gamma ! MODULE control_ph USE kinds, ONLY : DP USE parameters, ONLY: npk ! ! ... the variable controlling the phonon run ! SAVE ! INTEGER, PARAMETER :: maxter = 100 ! maximum number of iterations INTEGER :: niter_ph, & ! maximum number of iterations (read from input) nmix_ph, & ! mixing type nbnd_occ(npk), & ! occupated bands in metals start_irr, & ! initial representation last_irr, & ! last representation of this run current_iq, & ! current q point start_q, last_q ! initial q in the list, last_q in the list REAL(DP) :: tr2_ph ! threshold for phonon calculation REAL(DP) :: alpha_mix(maxter), & ! the mixing parameter time_now, & ! CPU time up to now alpha_pv ! the alpha value for shifting the bands CHARACTER(LEN=10) :: where_rec='no_recover'! where the ph run recovered CHARACTER(LEN=12) :: electron_phonon CHARACTER(LEN=256) :: flmixdpot, tmp_dir_ph, tmp_dir_phq INTEGER :: rec_code, &! code for recover rec_code_read=-1000 ! code for recover. Not changed during the run LOGICAL :: lgamma, &! if .TRUE. this is a q=0 computation lgamma_gamma,&! if .TRUE. this is a q=0 computation with k=0 only convt, &! if .TRUE. the phonon has converged epsil, &! if .TRUE. computes dielec. const and eff. charges done_epsil=.FALSE., &! .TRUE. when diel. constant is available trans, &! if .TRUE. computes phonons zue, &! if .TRUE. computes eff. charges as induced polarization done_zue=.FALSE., &! .TRUE. when the eff. charges are available zeu, &! if .TRUE. computes eff. charges as induced forces done_zeu=.FALSE., &! .TRUE. when the eff. charges are available recover, &! if .TRUE. the run restarts ext_restart, &! if .TRUE. there is a restart file ext_recover, &! if .TRUE. there is a recover file lrpa, &! if .TRUE. calculates the RPA dielectric constant lnoloc, &! if .TRUE. calculates the dielectric constant ! neglecting local field effects search_sym=.TRUE., &! if .TRUE. search the mode symmetry lnscf, &! if .TRUE. the run makes first a nscf calculation ldisp, &! if .TRUE. the run calculates full phonon dispersion reduce_io, &! if .TRUE. reduces needed I/O done_bands, &! if .TRUE. the bands have been calculated bands_computed=.FALSE., & ! if .TRUE. the bands were computed ! in this run nogg, &! if .TRUE. gamma_gamma tricks are disabled u_from_file=.FALSE., & ! if true the u are on file recover_read=.FALSE., & ! if true the recover data have been read ldiag=.FALSE., & ! if true force the diagonalization lqdir=.FALSE., & ! if true each q writes in its directory xmldyn=.FALSE., & ! if true the dynamical matrix is in xml form all_done, & ! if .TRUE. all representations have been done newgrid=.FALSE. ! if .TRUE. use new k-point grid nk1,nk2,nk3 ! END MODULE control_ph ! ! MODULE freq_ph ! USE kinds, ONLY : DP ! SAVE ! ! ... the variables for computing frequency dependent dielectric constant ! LOGICAL :: fpol ! if .TRUE. dynamic dielectric constant is computed ! INTEGER, PARAMETER :: nfsmax=50 ! # of maximum frequencies INTEGER :: nfs ! # of frequencies ! REAL (KIND=DP) :: fiu(nfsmax) ! values of frequency ! END MODULE freq_ph ! ! MODULE units_ph ! ! ... the units of the files and the record lengths ! SAVE ! INTEGER :: & iuwfc, & ! iunit with the wavefunctions lrwfc, & ! the length of wavefunction record iuvkb, & ! unit with vkb iubar, & ! unit with the part DV_{bare} lrbar, & ! length of the DV_{bare} iuebar, & ! unit with the part DV_{bare} for the electric field lrebar, & ! length of the DV_{bare} fro the electric field iudwf, & ! unit with D psi iupsir, & ! unit with evc in real space lrdwf, & ! length of D psi record iudrhous, lrdrhous, & iudyn, & ! the unit for the dynamical matrix iupdyn, & ! the unit for the partial dynamical matrix iunrec, & ! the unit with the recover data iudvscf, & ! the unit where the delta Vscf is written iudrho, & ! the unit where the delta rho is written lrdrho, & ! the length of the deltarho files iucom, & ! the unit of the bare commutator in US case lrcom, & ! the length of the bare commutator in US case iudvkb3, lrdvkb3, & iuint3paw, & ! the unit of the int3_paw coefficients lint3paw ! the lenght of the int3_paw coefficients ! the unit with the products ! the length of the products logical, ALLOCATABLE :: this_dvkb3_is_on_file(:), & this_pcxpsi_is_on_file(:,:) ! END MODULE units_ph ! ! MODULE output ! ! ... the name of the files ! SAVE ! CHARACTER (LEN=256) :: fildyn, fildvscf, fildrho ! output file for the dynamical matrix ! output file for deltavscf ! output file for deltarho ! END MODULE output ! ! MODULE disp ! USE kinds, ONLY: DP ! SAVE ! INTEGER, PARAMETER :: nqmax = 1000 ! INTEGER :: nq1, nq2, nq3 ! number of q-points in each direction INTEGER :: nqs ! number of q points to be calculated REAL(DP), ALLOCATABLE :: x_q(:,:) ! coordinates of the q points INTEGER, ALLOCATABLE :: & done_iq(:), &! if 1 this q point has been already calculated comp_iq(:), &! if 1 this q point has to be calculated rep_iq(:), &! number of irreducible representation per q point done_rep_iq(:,:),&! which representation have been already done in each q nsymq_iq(:), &! dimension of the small group of q comp_irr_iq(:,:),&! for each q, comp_irr. Used for image parallelization npert_iq(:,:) ! for each q, the number of perturbation of each irr ! END MODULE disp ! ! MODULE phcom USE modes USE dynmat USE qpoint USE eqv USE efield_mod USE nlcc_ph USE gc_ph USE phus USE partial USE control_ph USE freq_ph USE units_ph USE output USE gamma_gamma USE disp END MODULE phcom PHonon/PH/phqscf.f900000644000700200004540000001035412053145632013375 0ustar marsamoscm! ! Copyright (C) 2001-2008 Quantum_ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- SUBROUTINE phqscf !----------------------------------------------------------------------- ! ! This subroutine is the main driver of the self consistent cycle ! which gives as output the change of the wavefunctions and the ! change of the self-consistent potential due to a phonon of ! a fixed q or to an electric field. ! USE kinds, ONLY : DP USE ions_base, ONLY : nat USE lsda_mod, ONLY : nspin USE io_global, ONLY : stdout, ionode USE fft_base, ONLY : dfftp USE uspp, ONLY: okvan USE efield_mod, ONLY : zstarue0, zstarue0_rec USE control_ph, ONLY : zue, convt, rec_code USE partial, ONLY : done_irr, comp_irr USE modes, ONLY : nirr, npert, npertx USE phus, ONLY : int3, int3_nc, int3_paw USE uspp_param, ONLY : nhm USE eqv, ONLY : drhoscfs USE paw_variables, ONLY : okpaw USE noncollin_module, ONLY : noncolin, nspin_mag USE recover_mod, ONLY : write_rec USE mp_global, ONLY : inter_pool_comm, intra_pool_comm USE mp, ONLY : mp_sum IMPLICIT NONE INTEGER :: irr, irr1, imode0, npe ! counter on the representations ! counter on the representations ! counter on the modes ! npert(irr) REAL(DP) :: tcpu, get_clock ! timing variables LOGICAL :: exst ! used to test the recover file EXTERNAL get_clock ! the change of density due to perturbations CALL start_clock ('phqscf') ! ! For each irreducible representation we compute the change ! of the wavefunctions ! DO irr = 1, nirr IF ( (comp_irr (irr) == 1) .AND. (done_irr (irr) == 0) ) THEN npe=npert(irr) ALLOCATE (drhoscfs( dfftp%nnr , nspin_mag, npe)) imode0 = 0 DO irr1 = 1, irr - 1 imode0 = imode0 + npert (irr1) ENDDO IF (npe == 1) THEN WRITE( stdout, '(//,5x,"Representation #", i3," mode # ",i3)') & irr, imode0 + 1 ELSE WRITE( stdout, '(//,5x,"Representation #", i3," modes # ",8i3)') & irr, (imode0+irr1, irr1=1,npe) ENDIF ! ! then for this irreducible representation we solve the linear system ! IF (okvan) THEN ALLOCATE (int3 ( nhm, nhm, npe, nat, nspin_mag)) IF (okpaw) ALLOCATE (int3_paw (nhm, nhm, npe, nat, nspin_mag)) IF (noncolin) ALLOCATE(int3_nc( nhm, nhm, npe, nat, nspin)) ENDIF WRITE( stdout, '(/,5x,"Self-consistent Calculation")') CALL solve_linter (irr, imode0, npe, drhoscfs) WRITE( stdout, '(/,5x,"End of self-consistent calculation")') ! ! Add the contribution of this mode to the dynamical matrix ! IF (convt) THEN CALL drhodv (imode0, npe, drhoscfs) ! ! add the contribution of the modes imode0+1 -> imode+npe ! to the effective charges Z(Us,E) (Us=scf,E=bare) ! IF (zue) CALL add_zstar_ue (imode0, npe ) IF (zue.AND. okvan) CALL add_zstar_ue_us(imode0, npe ) IF (zue) THEN #ifdef __MPI call mp_sum ( zstarue0_rec, intra_pool_comm ) call mp_sum ( zstarue0_rec, inter_pool_comm ) #endif zstarue0(:,:)=zstarue0(:,:)+zstarue0_rec(:,:) END IF ! WRITE( stdout, '(/,5x,"Convergence has been achieved ")') done_irr (irr) = 1 ELSE WRITE( stdout, '(/,5x,"No convergence has been achieved ")') CALL stop_smoothly_ph (.FALSE.) ENDIF rec_code=20 CALL write_rec('done_drhod',irr,0.0_DP,-1000,.false.,npe,& drhoscfs) ! IF (okvan) THEN DEALLOCATE (int3) IF (okpaw) DEALLOCATE (int3_paw) IF (noncolin) DEALLOCATE(int3_nc) ENDIF tcpu = get_clock ('PHONON') ! DEALLOCATE (drhoscfs) ENDIF ENDDO CALL stop_clock ('phqscf') RETURN END SUBROUTINE phqscf PHonon/PH/dvqpsi_us_only.f900000644000700200004540000002255112053145632015171 0ustar marsamoscm! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !---------------------------------------------------------------------- subroutine dvqpsi_us_only (ik, uact) !---------------------------------------------------------------------- ! ! This routine calculates dV_bare/dtau * psi for one perturbation ! with a given q. The displacements are described by a vector uact. ! The result is stored in dvpsi. The routine is called for each k point ! and for each pattern u. It computes simultaneously all the bands. ! This routine implements Eq. B29 of PRB 64, 235118 (2001). ! Only the contribution of the nonlocal potential is calculated here. ! ! USE kinds, only : DP USE cell_base, ONLY : tpiba USE gvect, ONLY : g USE klist, ONLY : xk USE ions_base, ONLY : nat, ityp, ntyp => nsp USE lsda_mod, ONLY : lsda, current_spin, isk, nspin USE spin_orb, ONLY : lspinorb USE wvfct, ONLY : nbnd, npwx, et USE noncollin_module, ONLY : noncolin, npol USE uspp, ONLY: okvan, nkb, vkb USE uspp_param, ONLY: nh, nhm USE qpoint, ONLY : igkq, npwq, ikks, ikqs USE phus, ONLY : int1, int1_nc, int2, int2_so, alphap, becp1 USE eqv, ONLY : dvpsi USE control_ph, ONLY : lgamma implicit none ! ! The dummy variables ! integer :: ik ! input: the k point complex(DP) :: uact (3 * nat) ! input: the pattern of displacements ! ! And the local variables ! integer :: na, nb, mu, nu, ikk, ikq, ig, igg, nt, ibnd, ijkb0, & ikb, jkb, ih, jh, ipol, is, js, ijs ! counter on atoms ! counter on modes ! the point k ! the point k+q ! counter on G vectors ! auxiliary counter on G vectors ! counter on atomic types ! counter on bands ! auxiliary variable for counting ! counter on becp functions ! counter on becp functions ! counter on n index ! counter on m index ! counter on polarizations real(DP), parameter :: eps = 1.d-12 complex(DP), allocatable :: ps1 (:,:), ps2 (:,:,:), aux (:), deff_nc(:,:,:,:) real(DP), allocatable :: deff(:,:,:) complex(DP), allocatable :: ps1_nc (:,:,:), ps2_nc (:,:,:,:) ! work space logical :: ok call start_clock ('dvqpsi_us_on') if (noncolin) then allocate (ps1_nc(nkb , npol, nbnd)) allocate (ps2_nc(nkb , npol, nbnd , 3)) allocate (deff_nc(nhm, nhm, nat, nspin)) else allocate (ps1 ( nkb , nbnd)) allocate (ps2 ( nkb , nbnd , 3)) allocate (deff(nhm, nhm, nat)) end if allocate (aux ( npwx)) ikk = ikks(ik) ikq = ikqs(ik) if (lsda) current_spin = isk (ikk) ! ! we first compute the coefficients of the vectors ! if (noncolin) then ps1_nc(:,:,:) = (0.d0, 0.d0) ps2_nc(:,:,:,:) = (0.d0, 0.d0) else ps1(:,:) = (0.d0, 0.d0) ps2(:,:,:) = (0.d0, 0.d0) end if do ibnd = 1, nbnd IF (noncolin) THEN CALL compute_deff_nc(deff_nc,et(ibnd,ikk)) ELSE CALL compute_deff(deff,et(ibnd,ikk)) ENDIF ijkb0 = 0 do nt = 1, ntyp do na = 1, nat if (ityp (na) .eq.nt) then mu = 3 * (na - 1) do ih = 1, nh (nt) ikb = ijkb0 + ih do jh = 1, nh (nt) jkb = ijkb0 + jh do ipol = 1, 3 if ( abs (uact (mu + 1) ) + & abs (uact (mu + 2) ) + & abs (uact (mu + 3) ) > eps) then IF (noncolin) THEN ijs=0 DO is=1,npol DO js=1,npol ijs=ijs+1 ps1_nc(ikb,is,ibnd)=ps1_nc(ikb,is,ibnd) + & deff_nc(ih,jh,na,ijs) * & alphap(ipol, ik)%nc(jkb,js,ibnd)* & uact(mu + ipol) ps2_nc(ikb,is,ibnd,ipol)= & ps2_nc(ikb,is,ibnd,ipol)+ & deff_nc(ih,jh,na,ijs) * & becp1(ik)%nc(jkb,js,ibnd) * & (0.d0,-1.d0) * uact(mu+ipol) * tpiba END DO END DO ELSE ps1 (ikb, ibnd) = ps1 (ikb, ibnd) + & deff(ih, jh, na) * & alphap(ipol, ik)%k(jkb, ibnd) * uact (mu + ipol) ps2 (ikb, ibnd, ipol) = ps2 (ikb, ibnd, ipol) +& deff(ih,jh,na)*becp1(ik)%k (jkb, ibnd) * & (0.0_DP,-1.0_DP) * uact (mu + ipol) * tpiba ENDIF IF (okvan) THEN IF (noncolin) THEN ijs=0 DO is=1,npol DO js=1,npol ijs=ijs+1 ps1_nc(ikb,is,ibnd)=ps1_nc(ikb,is,ibnd)+ & int1_nc(ih,jh,ipol,na,ijs) * & becp1(ik)%nc(jkb,js,ibnd)*uact(mu+ipol) END DO END DO ELSE ps1 (ikb, ibnd) = ps1 (ikb, ibnd) + & (int1 (ih, jh, ipol,na, current_spin) * & becp1(ik)%k (jkb, ibnd) ) * uact (mu +ipol) END IF END IF END IF ! uact>0 if (okvan) then do nb = 1, nat nu = 3 * (nb - 1) IF (noncolin) THEN IF (lspinorb) THEN ijs=0 DO is=1,npol DO js=1,npol ijs=ijs+1 ps1_nc(ikb,is,ibnd)= & ps1_nc(ikb,is,ibnd)+ & int2_so(ih,jh,ipol,nb,na,ijs)* & becp1(ik)%nc(jkb,js,ibnd)*uact(nu+ipol) END DO END DO ELSE DO is=1,npol ps1_nc(ikb,is,ibnd)=ps1_nc(ikb,is,ibnd)+ & int2(ih,jh,ipol,nb,na) * & becp1(ik)%nc(jkb,is,ibnd)*uact(nu+ipol) END DO END IF ELSE ps1 (ikb, ibnd) = ps1 (ikb, ibnd) + & (int2 (ih, jh, ipol, nb, na) * & becp1(ik)%k (jkb, ibnd) ) * uact (nu + ipol) END IF enddo endif ! okvan enddo ! ipol enddo ! jh enddo ! ih ijkb0 = ijkb0 + nh (nt) endif enddo ! na enddo ! nt enddo ! nbnd ! ! This term is proportional to beta(k+q+G) ! if (nkb.gt.0) then if (noncolin) then call zgemm ('N', 'N', npwq, nbnd*npol, nkb, & (1.d0, 0.d0), vkb, npwx, ps1_nc, nkb, (1.d0, 0.d0) , dvpsi, npwx) else call zgemm ('N', 'N', npwq, nbnd, nkb, & (1.d0, 0.d0) , vkb, npwx, ps1, nkb, (1.d0, 0.d0) , dvpsi, npwx) end if end if ! ! This term is proportional to (k+q+G)_\alpha*beta(k+q+G) ! do ikb = 1, nkb do ipol = 1, 3 ok = .false. IF (noncolin) THEN do ibnd = 1, nbnd ok = ok.or.(abs (ps2_nc (ikb, 1, ibnd, ipol) ).gt.eps).or. & (abs (ps2_nc (ikb, 2, ibnd, ipol) ).gt.eps) end do ELSE do ibnd = 1, nbnd ok = ok.or. (abs (ps2 (ikb, ibnd, ipol) ) .gt.eps) enddo ENDIF if (ok) then do ig = 1, npwq igg = igkq (ig) aux (ig) = vkb(ig, ikb) * (xk(ipol, ikq) + g(ipol, igg) ) enddo do ibnd = 1, nbnd IF (noncolin) THEN call zaxpy(npwq,ps2_nc(ikb,1,ibnd,ipol),aux,1,dvpsi(1,ibnd),1) call zaxpy(npwq,ps2_nc(ikb,2,ibnd,ipol),aux,1, & dvpsi(1+npwx,ibnd),1) ELSE call zaxpy (npwq, ps2(ikb,ibnd,ipol), aux, 1, dvpsi(1,ibnd), 1) END IF enddo endif enddo enddo deallocate (aux) IF (noncolin) THEN deallocate (ps2_nc) deallocate (ps1_nc) deallocate (deff_nc) ELSE deallocate (ps2) deallocate (ps1) deallocate (deff) END IF call stop_clock ('dvqpsi_us_on') return end subroutine dvqpsi_us_only PHonon/PH/phescf.f900000644000700200004540000000712712053145632013365 0ustar marsamoscm! ! Copyright (C) 2009 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- SUBROUTINE phescf() !----------------------------------------------------------------------- ! ! ... This is the main driver for the calculation of the ! ... response to an electric field and related quantities. ! USE io_global, ONLY : stdout USE paw_variables, ONLY : okpaw USE uspp, ONLY : okvan USE uspp_param, ONLY : nhm USE ions_base, ONLY : nat USE noncollin_module,ONLY : noncolin, nspin_mag USE lsda_mod, ONLY : nspin USE control_ph, ONLY : convt, zeu, rec_code, rec_code_read, lnoloc, & lrpa, where_rec, done_epsil, done_zeu, epsil USE output, ONLY : fildrho USE ph_restart, ONLY : ph_writefile USE phus, ONLY : int3, int3_nc, int3_paw USE freq_ph USE ramanm, ONLY : ramtns, lraman, elop, done_lraman, done_elop ! IMPLICIT NONE ! INTEGER :: iu ! ! IF ( rec_code_read > 1 ) THEN IF (done_epsil) call summarize_epsilon() IF (done_zeu) call summarize_zeu() IF (done_elop) call summarize_elopt() IF (done_lraman) call write_ramtns(6,ramtns) RETURN ENDIF ! IF (okvan) THEN ALLOCATE (int3 ( nhm, nhm, 3, nat, nspin_mag)) IF (okpaw) ALLOCATE (int3_paw ( nhm, nhm, 3, nat, nspin_mag)) IF (noncolin) ALLOCATE(int3_nc( nhm, nhm, 3, nat, nspin)) ENDIF ! IF (fpol) THEN ! calculate freq. dependent polarizability ! WRITE( stdout, '(/,5X,"Frequency Dependent Polarizability Calculation",/)' ) ! iu = nfs ! freq_loop : DO WHILE ( iu .gt. 0) ! CALL solve_e_fpol( fiu(iu) ) IF ( convt ) CALL polariz ( fiu(iu) ) iu = iu - 1 ! END DO freq_loop ! WRITE( stdout, '(/,5X,"End of Frequency Dependent Polarizability Calculation")' ) ! ENDIF ! IF ((epsil.AND..NOT.done_epsil).OR.(zeu.AND..NOT.done_zeu).OR. & (lraman.AND..NOT.done_lraman).OR.(elop.AND..NOT.done_elop)) THEN WRITE( stdout, '(/,5X,"Electric Fields Calculation")' ) ! CALL solve_e() ! WRITE( stdout, '(/,5X,"End of electric fields calculation")' ) ! IF ( convt ) THEN ! ! ... calculate the dielectric tensor epsilon ! IF (.NOT. done_epsil) THEN CALL dielec() ELSE CALL summarize_epsilon() ENDIF ! ! ... calculate the effective charges Z(E,Us) (E=scf,Us=bare) ! IF (.NOT.(lrpa.OR.lnoloc).AND.(zeu.AND..NOT.done_zeu)) THEN CALL zstar_eu() ELSEIF (done_zeu) THEN CALL summarize_zeu() ENDIF ! IF ( fildrho /= ' ' ) CALL punch_plot_e() ! ELSE ! CALL stop_ph( .FALSE. ) ! END IF ! IF ( (lraman.AND..NOT.done_lraman) .OR. (elop.AND..NOT.done_elop) & .AND..NOT.noncolin) CALL raman() ! where_rec='after_diel' rec_code=2 CALL ph_writefile('data',0) ELSE IF (done_epsil) call summarize_epsilon() IF (done_zeu) call summarize_zeu() IF (done_elop) call summarize_elopt() IF (done_lraman) call write_ramtns(6,ramtns) ENDIF ! IF (okvan) THEN DEALLOCATE (int3) IF (okpaw) DEALLOCATE (int3_paw) IF (noncolin) DEALLOCATE(int3_nc) ENDIF ! RETURN ! END SUBROUTINE phescf PHonon/PH/matdyn.f900000644000700200004540000023331412053145632013410 0ustar marsamoscm! Copyright (C) 2001-2012 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! Module ifconstants ! ! All variables read from file that need dynamical allocation ! USE kinds, ONLY: DP REAL(DP), ALLOCATABLE :: frc(:,:,:,:,:,:,:), tau_blk(:,:), zeu(:,:,:), & m_loc(:,:) ! frc : interatomic force constants in real space ! tau_blk : atomic positions for the original cell ! zeu : effective charges for the original cell ! m_loc: the magnetic moments of each atom INTEGER, ALLOCATABLE :: ityp_blk(:) ! ityp_blk : atomic types for each atom of the original cell ! CHARACTER(LEN=3), ALLOCATABLE :: atm(:) end Module ifconstants ! !--------------------------------------------------------------------- PROGRAM matdyn !----------------------------------------------------------------------- ! this program calculates the phonon frequencies for a list of generic ! q vectors starting from the interatomic force constants generated ! from the dynamical matrices as written by DFPT phonon code through ! the companion program q2r ! ! matdyn can generate a supercell of the original cell for mass ! approximation calculation. If supercell data are not specified ! in input, the unit cell, lattice vectors, atom types and positions ! are read from the force constant file ! ! Input cards: namelist &input ! flfrc file produced by q2r containing force constants (needed) ! It is the same as in the input of q2r.x (+ the .xml extension ! if the dynamical matrices produced by ph.x were in xml ! format). No default value: must be specified. ! asr (character) indicates the type of Acoustic Sum Rule imposed ! - 'no': no Acoustic Sum Rules imposed (default) ! - 'simple': previous implementation of the asr used ! (3 translational asr imposed by correction of ! the diagonal elements of the force constants matrix) ! - 'crystal': 3 translational asr imposed by optimized ! correction of the force constants (projection). ! - 'one-dim': 3 translational asr + 1 rotational asr ! imposed by optimized correction of the force constants ! (the rotation axis is the direction of periodicity; ! it will work only if this axis considered is one of ! the cartesian axis). ! - 'zero-dim': 3 translational asr + 3 rotational asr ! imposed by optimized correction of the force constants ! Note that in certain cases, not all the rotational asr ! can be applied (e.g. if there are only 2 atoms in a ! molecule or if all the atoms are aligned, etc.). ! In these cases the supplementary asr are cancelled ! during the orthonormalization procedure (see below). ! dos if .true. calculate phonon Density of States (DOS) ! using tetrahedra and a uniform q-point grid (see below) ! NB: may not work properly in noncubic materials ! if .false. calculate phonon bands from the list of q-points ! supplied in input (default) ! nk1,nk2,nk3 uniform q-point grid for DOS calculation (includes q=0) ! (must be specified if dos=.true., ignored otherwise) ! deltaE energy step, in cm^(-1), for DOS calculation: from min ! to max phonon energy (default: 1 cm^(-1) if ndos, see ! below, is not specified) ! ndos number of energy steps for DOS calculations ! (default: calculated from deltaE if not specified) ! fldos output file for dos (default: 'matdyn.dos') ! the dos is in states/cm(-1) plotted vs omega in cm(-1) ! and is normalised to 3*nat, i.e. the number of phonons ! flfrq output file for frequencies (default: 'matdyn.freq') ! flvec output file for normalized phonon displacements ! (default: 'matdyn.modes'). The normalized phonon displacements ! are the eigenvectors divided by the mass and then normalized. ! As such they are not orthogonal. ! ! fleig output file for phonon eigenvectors (default: 'matdyn.eig') ! The phonon eigenvectors are the eigenvectors of the dynamical ! matrix. ! fldyn output file for dynamical matrix (default: ' ' i.e. does not write) ! at supercell lattice vectors - must form a superlattice of the ! original lattice (default: use original cell) ! l1,l2,l3 supercell lattice vectors are original cell vectors times ! l1, l2, l3 respectively (default: 1, ignored if at specified) ! ntyp number of atom types in the supercell (default: ntyp of the ! original cell) ! amass masses of atoms in the supercell (a.m.u.), one per atom type ! (default: use masses read from file flfrc) ! readtau read atomic positions of the supercell from input ! (used to specify different masses) (default: .false.) ! fltau write atomic positions of the supercell to file "fltau" ! (default: fltau=' ', do not write) ! la2F if .true. interpolates also the el-ph coefficients. ! q_in_band_form if .true. the q points are given in band form: ! Only the first and last point of one or more lines ! are given. See below. (default: .false.). ! q_in_cryst_coord if .true. input q points are in crystalline ! coordinates (default: .false.) ! eigen_similarity: use similarity of the displacements to order ! frequencies (default: .false.) ! NB: You cannot use this option with the symmetry ! analysis of the modes. ! ! if (readtau) atom types and positions in the supercell follow: ! (tau(i,na),i=1,3), ityp(na) ! IF (q_in_band_form.and..not.dos) THEN ! nq ! number of q points ! (q(i,n),i=1,3), nptq nptq is the number of points between this point ! and the next. These points are automatically ! generated. the q points are given in Cartesian ! coordinates, 2pi/a units (a=lattice parameters) ! ELSE, if (.not.dos) : ! nq number of q-points ! (q(i,n), i=1,3) nq q-points in cartesian coordinates, 2pi/a units ! If q = 0, the direction qhat (q=>0) for the non-analytic part ! is extracted from the sequence of q-points as follows: ! qhat = q(n) - q(n-1) or qhat = q(n) - q(n+1) ! depending on which one is available and nonzero. ! For low-symmetry crystals, specify twice q = 0 in the list ! if you want to have q = 0 results for two different directions ! USE kinds, ONLY : DP USE mp, ONLY : mp_bcast USE mp_global, ONLY : mp_startup, mp_global_end USE environment, ONLY : environment_start, environment_end USE io_global, ONLY : ionode, ionode_id, stdout USE io_dyn_mat, ONLY : read_dyn_mat_param, read_dyn_mat_header, & read_ifc_param, read_ifc USE cell_base, ONLY : at, bg USE constants, ONLY : RY_TO_THZ, RY_TO_CMM1, amu_ry USE symm_base, ONLY : set_sym USE rap_point_group, ONLY : code_group USE ifconstants, ONLY : frc, atm, zeu, tau_blk, ityp_blk, m_loc ! IMPLICIT NONE ! INTEGER :: gid ! ! variables *_blk refer to the original cell, other variables ! to the (super)cell (which may coincide with the original cell) ! INTEGER:: nax, nax_blk INTEGER, PARAMETER:: ntypx=10, nrwsx=200 REAL(DP), PARAMETER :: eps=1.0d-6 INTEGER :: nr1, nr2, nr3, nsc, nk1, nk2, nk3, ntetra, ibrav CHARACTER(LEN=256) :: flfrc, flfrq, flvec, fltau, fldos, filename, fldyn, fleig CHARACTER(LEN=10) :: asr LOGICAL :: dos, has_zstar, q_in_cryst_coord, eigen_similarity COMPLEX(DP), ALLOCATABLE :: dyn(:,:,:,:), dyn_blk(:,:,:,:) COMPLEX(DP), ALLOCATABLE :: z(:,:) REAL(DP), ALLOCATABLE:: tau(:,:), q(:,:), w2(:,:), freq(:,:) INTEGER, ALLOCATABLE:: tetra(:,:), ityp(:), itau_blk(:) REAL(DP) :: omega,alat, &! cell parameters and volume at_blk(3,3), bg_blk(3,3), &! original cell omega_blk, &! original cell volume epsil(3,3), &! dielectric tensor amass(ntypx), &! atomic masses amass_blk(ntypx), &! original atomic masses atws(3,3), &! lattice vector for WS initialization rws(0:3,nrwsx) ! nearest neighbor list, rws(0,*) = norm^2 ! INTEGER :: nat, nat_blk, ntyp, ntyp_blk, & l1, l2, l3, &! supercell dimensions nrws, &! number of nearest neighbor code_group_old INTEGER :: nspin_mag, nqs, ios ! LOGICAL :: readtau, la2F, xmlifc, lo_to_split ! REAL(DP) :: qhat(3), qh, DeltaE, Emin=0._dp, Emax, E, DOSofE(1) REAL(DP) :: celldm(6), delta, pathL REAL(DP), ALLOCATABLE :: xqaux(:,:) INTEGER, ALLOCATABLE :: nqb(:) INTEGER :: n, i, j, it, nq, nqx, na, nb, ndos, iout, nqtot, iout_dyn, iout_eig LOGICAL, EXTERNAL :: has_xml CHARACTER(LEN=15), ALLOCATABLE :: name_rap_mode(:) INTEGER, ALLOCATABLE :: num_rap_mode(:,:) LOGICAL, ALLOCATABLE :: high_sym(:) LOGICAL :: q_in_band_form ! .... variables for band plotting based on similarity of eigenvalues COMPLEX(DP), ALLOCATABLE :: tmp_z(:,:) REAL(DP), ALLOCATABLE :: abs_similarity(:,:), tmp_w2(:) INTEGER :: location(1) LOGICAL, ALLOCATABLE :: mask(:) ! NAMELIST /input/ flfrc, amass, asr, flfrq, flvec, fleig, at, dos, & & fldos, nk1, nk2, nk3, l1, l2, l3, ntyp, readtau, fltau, & & la2F, ndos, DeltaE, q_in_band_form, q_in_cryst_coord, fldyn ! CALL mp_startup() CALL environment_start('MATDYN') ! IF (ionode) CALL input_from_file ( ) ! ! ... all calculations are done by the first cpu ! ! set namelist default ! dos = .FALSE. deltaE = 1.0d0 ndos = 1 nk1 = 0 nk2 = 0 nk3 = 0 asr ='no' readtau=.FALSE. flfrc=' ' fldos='matdyn.dos' flfrq='matdyn.freq' flvec='matdyn.modes' fleig=' ' fldyn=' ' fltau=' ' amass(:) =0.d0 amass_blk(:) =0.d0 at(:,:) = 0.d0 ntyp = 0 l1=1 l2=1 l3=1 la2F=.false. q_in_band_form=.FALSE. eigen_similarity=.FALSE. q_in_cryst_coord = .FALSE. ! ! IF (ionode) READ (5,input,IOSTAT=ios) CALL mp_bcast(ios, ionode_id) CALL errore('matdyn', 'reading input namelist', ABS(ios)) CALL mp_bcast(dos,ionode_id) CALL mp_bcast(deltae,ionode_id) CALL mp_bcast(ndos,ionode_id) CALL mp_bcast(nk1,ionode_id) CALL mp_bcast(nk2,ionode_id) CALL mp_bcast(nk3,ionode_id) CALL mp_bcast(asr,ionode_id) CALL mp_bcast(readtau,ionode_id) CALL mp_bcast(flfrc,ionode_id) CALL mp_bcast(fldos,ionode_id) CALL mp_bcast(flfrq,ionode_id) CALL mp_bcast(flvec,ionode_id) CALL mp_bcast(fleig,ionode_id) CALL mp_bcast(fldyn,ionode_id) CALL mp_bcast(fltau,ionode_id) CALL mp_bcast(amass,ionode_id) CALL mp_bcast(amass_blk,ionode_id) CALL mp_bcast(at,ionode_id) CALL mp_bcast(ntyp,ionode_id) CALL mp_bcast(l1,ionode_id) CALL mp_bcast(l2,ionode_id) CALL mp_bcast(l3,ionode_id) CALL mp_bcast(la2f,ionode_id) CALL mp_bcast(q_in_band_form,ionode_id) CALL mp_bcast(eigen_similarity,ionode_id) CALL mp_bcast(q_in_cryst_coord,ionode_id) ! ! read force constants ! ntyp_blk = ntypx ! avoids fake out-of-bound error xmlifc=has_xml(flfrc) IF (xmlifc) THEN CALL read_dyn_mat_param(flfrc,ntyp_blk,nat_blk) ALLOCATE (m_loc(3,nat_blk)) ALLOCATE (tau_blk(3,nat_blk)) ALLOCATE (ityp_blk(nat_blk)) ALLOCATE (atm(ntyp_blk)) ALLOCATE (zeu(3,3,nat_blk)) CALL read_dyn_mat_header(ntyp_blk, nat_blk, ibrav, nspin_mag, & celldm, at_blk, bg_blk, omega_blk, atm, amass_blk, & tau_blk, ityp_blk, m_loc, nqs, has_zstar, epsil, zeu ) alat=celldm(1) call volume(alat,at_blk(1,1),at_blk(1,2),at_blk(1,3),omega_blk) CALL read_ifc_param(nr1,nr2,nr3) ALLOCATE(frc(nr1,nr2,nr3,3,3,nat_blk,nat_blk)) CALL read_ifc(nr1,nr2,nr3,nat_blk,frc) ELSE CALL readfc ( flfrc, nr1, nr2, nr3, epsil, nat_blk, & ibrav, alat, at_blk, ntyp_blk, & amass_blk, omega_blk, has_zstar) ENDIF ! CALL recips ( at_blk(1,1),at_blk(1,2),at_blk(1,3), & bg_blk(1,1),bg_blk(1,2),bg_blk(1,3) ) ! ! set up (super)cell ! if (ntyp < 0) then call errore ('matdyn','wrong ntyp ', abs(ntyp)) else if (ntyp == 0) then ntyp=ntyp_blk end if ! ! masses (for mass approximation) ! DO it=1,ntyp IF (amass(it) < 0.d0) THEN CALL errore ('matdyn','wrong mass in the namelist',it) ELSE IF (amass(it) == 0.d0) THEN IF (it.LE.ntyp_blk) THEN WRITE (stdout,'(a,i3,a,a)') ' mass for atomic type ',it, & & ' not given; uses mass from file ',flfrc amass(it) = amass_blk(it) ELSE CALL errore ('matdyn','missing mass in the namelist',it) END IF END IF END DO ! ! lattice vectors ! IF (SUM(ABS(at(:,:))) == 0.d0) THEN IF (l1.LE.0 .OR. l2.LE.0 .OR. l3.LE.0) CALL & & errore ('matdyn',' wrong l1,l2 or l3',1) at(:,1) = at_blk(:,1)*DBLE(l1) at(:,2) = at_blk(:,2)*DBLE(l2) at(:,3) = at_blk(:,3)*DBLE(l3) END IF ! CALL check_at(at,bg_blk,alat,omega) ! ! the supercell contains "nsc" times the original unit cell ! nsc = NINT(omega/omega_blk) IF (ABS(omega/omega_blk-nsc) > eps) & CALL errore ('matdyn', 'volume ratio not integer', 1) ! ! read/generate atomic positions of the (super)cell ! nat = nat_blk * nsc nax = nat nax_blk = nat_blk ! ALLOCATE ( tau (3, nat), ityp(nat), itau_blk(nat) ) ! IF (readtau) THEN CALL read_tau & (nat, nat_blk, ntyp, bg_blk, tau, tau_blk, ityp, itau_blk) ELSE CALL set_tau & (nat, nat_blk, at, at_blk, tau, tau_blk, ityp, ityp_blk, itau_blk) ENDIF ! IF (fltau.NE.' ') CALL write_tau (fltau, nat, tau, ityp) ! ! reciprocal lattice vectors ! CALL recips (at(1,1),at(1,2),at(1,3),bg(1,1),bg(1,2),bg(1,3)) ! ! build the WS cell corresponding to the force constant grid ! atws(:,1) = at_blk(:,1)*DBLE(nr1) atws(:,2) = at_blk(:,2)*DBLE(nr2) atws(:,3) = at_blk(:,3)*DBLE(nr3) ! initialize WS r-vectors CALL wsinit(rws,nrwsx,nrws,atws) ! ! end of (super)cell setup ! IF (dos) THEN IF (nk1 < 1 .OR. nk2 < 1 .OR. nk3 < 1) & CALL errore ('matdyn','specify correct q-point grid!',1) ntetra = 6 * nk1 * nk2 * nk3 nqx = nk1*nk2*nk3 ALLOCATE ( tetra(4,ntetra), q(3,nqx) ) CALL gen_qpoints (ibrav, at, bg, nat, tau, ityp, nk1, nk2, nk3, & ntetra, nqx, nq, q, tetra) ELSE ! ! read q-point list ! IF (ionode) READ (5,*) nq CALL mp_bcast(nq, ionode_id) ALLOCATE ( q(3,nq) ) ALLOCATE( tetra(1,1) ) IF (.NOT.q_in_band_form) THEN DO n = 1,nq IF (ionode) READ (5,*) (q(i,n),i=1,3) END DO CALL mp_bcast(q, ionode_id) ELSE ALLOCATE(nqb(nq)) ALLOCATE(xqaux(3,nq)) DO n = 1,nq IF (ionode) READ (5,*) (q(i,n),i=1,3), nqb(n) END DO CALL mp_bcast(q, ionode_id) CALL mp_bcast(nqb, ionode_id) nqtot=SUM(nqb(1:nq-1))+1 DO i=1,nq-1 IF (nqb(i)==0) nqtot=nqtot+1 ENDDO xqaux(:,1:nq)=q(:,1:nq) DEALLOCATE(q) ALLOCATE(q(3,nqtot)) nqtot=0 DO i=1,nq-1 IF (nqb(i)>0) THEN delta=1.0_DP/nqb(i) DO j=0,nqb(i)-1 nqtot=nqtot+1 q(:,nqtot)=xqaux(:,i)+delta*j*(xqaux(:,i+1)-xqaux(:,i)) ENDDO ELSE nqtot=nqtot+1 q(:,nqtot) = xqaux(:,i) ENDIF ENDDO nqtot=nqtot+1 q(:,nqtot)=xqaux(:,nq) nq=nqtot DEALLOCATE(xqaux) DEALLOCATE(nqb) END IF ! IF (q_in_cryst_coord) CALL cryst_to_cart(nq,q,bg,+1) ! END IF ! IF (asr /= 'no') THEN CALL set_asr (asr, nr1, nr2, nr3, frc, zeu, & nat_blk, ibrav, tau_blk) END IF ! IF (flvec.EQ.' ') THEN iout=0 ELSE iout=4 IF (ionode) OPEN (unit=iout,file=flvec,status='unknown',form='formatted') END IF IF (fldyn.EQ.' ') THEN iout_dyn=0 ELSE iout_dyn=44 OPEN (unit=iout_dyn,file=fldyn,status='unknown',form='formatted') END IF IF (fleig.EQ.' ') THEN iout_eig=0 ELSE iout_eig=313 IF (ionode) OPEN (unit=iout_eig,file=fleig,status='unknown',form='formatted') END IF ALLOCATE ( dyn(3,3,nat,nat), dyn_blk(3,3,nat_blk,nat_blk) ) ALLOCATE ( z(3*nat,3*nat), w2(3*nat,nq) ) ALLOCATE ( tmp_w2(3*nat), abs_similarity(3*nat,3*nat), mask(3*nat) ) if(la2F.and.ionode) open(300,file='dyna2F',status='unknown') IF (xmlifc) CALL set_sym(nat, tau, ityp, nspin_mag, m_loc, 6, 6, 6 ) ALLOCATE(num_rap_mode(3*nat,nq)) ALLOCATE(high_sym(nq)) num_rap_mode=-1 high_sym=.TRUE. DO n=1, nq dyn(:,:,:,:) = (0.d0, 0.d0) lo_to_split=.FALSE. CALL setupmat (q(1,n), dyn, nat, at, bg, tau, itau_blk, nsc, alat, & dyn_blk, nat_blk, at_blk, bg_blk, tau_blk, omega_blk, & epsil, zeu, frc, nr1,nr2,nr3, has_zstar, rws, nrws) ! ! the following lines recognize as q=0 all q=G reciprocal latt. vectors ! qhat(1) = q(1,n)*at(1,1)+q(2,n)*at(2,1)+q(3,n)*at(3,1) qhat(2) = q(1,n)*at(1,2)+q(2,n)*at(2,2)+q(3,n)*at(3,2) qhat(3) = q(1,n)*at(1,3)+q(2,n)*at(2,3)+q(3,n)*at(3,3) IF ( ABS( qhat(1) - NINT (qhat(1) ) ) <= eps .AND. & ABS( qhat(2) - NINT (qhat(2) ) ) <= eps .AND. & ABS( qhat(3) - NINT (qhat(3) ) ) <= eps ) THEN ! ! q = 0 : we need the direction q => 0 for the non-analytic part ! IF ( n == 1 ) THEN ! if q is the first point in the list IF ( nq > 1 ) THEN ! one more point qhat(:) = q(:,n) - q(:,n+1) ELSE ! no more points qhat(:) = 0.d0 END IF ELSE IF ( n > 1 ) THEN ! if q is not the first point in the list IF ( q(1,n-1)==0.d0 .AND. & q(2,n-1)==0.d0 .AND. & q(3,n-1)==0.d0 .AND. n < nq ) THEN ! if the preceding q is also 0 : qhat(:) = q(:,n) - q(:,n+1) ELSE ! if the preceding q is npt 0 : qhat(:) = q(:,n) - q(:,n-1) END IF END IF qh = SQRT(qhat(1)**2+qhat(2)**2+qhat(3)**2) ! write(*,*) ' qh, has_zstar ',qh, has_zstar IF (qh /= 0.d0) qhat(:) = qhat(:) / qh IF (qh /= 0.d0 .AND. .NOT. has_zstar) THEN CALL infomsg & ('matdyn','Z* not found in file '//TRIM(flfrc)// & ', TO-LO splitting at q=0 will be absent!') ELSE lo_to_split=.TRUE. ENDIF ! CALL nonanal (nat, nat_blk, itau_blk, epsil, qhat, zeu, omega, dyn) ! END IF ! if(iout_dyn.ne.0) call write_dyn_on_file(q(1,n),dyn,nat, iout_dyn) CALL dyndiag(nat,ntyp,amass,ityp,dyn,w2(1,n),z) IF (ionode.and.iout_eig.ne.0) & & CALL write_eigenvectors(nat,ntyp,amass,ityp,q(1,n),w2(1,n),z,iout_eig) ! ! Cannot use the small group of \Gamma to analize the symmetry ! of the mode if there is an electric field. ! IF (xmlifc.AND..NOT.lo_to_split) THEN ALLOCATE(name_rap_mode(3*nat)) WRITE(stdout,'(10x,"xq=",3F8.4)') q(:,n) CALL find_representations_mode_q(nat,ntyp,q(:,n), & w2(:,n),z,tau,ityp,amass,name_rap_mode, & num_rap_mode(:,n), nspin_mag) IF (code_group==code_group_old.OR.high_sym(n-1)) high_sym(n)=.FALSE. code_group_old=code_group DEALLOCATE(name_rap_mode) ENDIF IF (eigen_similarity) THEN ! ... order phonon dispersions using similarity of eigenvalues ! ... Courtesy of Takeshi Nishimatsu, IMR, Tohoku University IF (.NOT.ALLOCATED(tmp_z)) THEN ALLOCATE(tmp_z(3*nat,3*nat)) ELSE abs_similarity = ABS ( MATMUL ( CONJG( TRANSPOSE(z)), tmp_z ) ) mask(:) = .true. DO na=1,3*nat location = maxloc( abs_similarity(:,na), mask(:) ) mask(location(1)) = .false. tmp_w2(na) = w2(location(1),n) tmp_z(:,na) = z(:,location(1)) END DO w2(:,n) = tmp_w2(:) z(:,:) = tmp_z(:,:) END IF tmp_z(:,:) = z(:,:) ENDIF ! if(la2F.and.ionode) then write(300,*) n do na=1,3*nat write(300,*) (z(na,nb),nb=1,3*nat) end do ! na endif ! IF (ionode.and.iout.ne.0) CALL writemodes(nax,nat,q(1,n),w2(1,n),z,iout) ! END DO !nq DEALLOCATE (tmp_w2, abs_similarity, mask) IF (eigen_similarity) DEALLOCATE(tmp_z) if(la2F.and.ionode) close(300) ! IF(iout .NE. 0.and.ionode) CLOSE(unit=iout) IF(iout_dyn .NE. 0) CLOSE(unit=iout_dyn) IF(iout_eig .NE. 0) CLOSE(unit=iout_eig) ! ALLOCATE (freq(3*nat, nq)) DO n=1,nq ! freq(i,n) = frequencies in cm^(-1), with negative sign if omega^2 is negative DO i=1,3*nat freq(i,n)= SQRT(ABS(w2(i,n))) * RY_TO_CMM1 IF (w2(i,n) < 0.0d0) freq(i,n) = -freq(i,n) END DO END DO ! IF(flfrq.NE.' '.and.ionode) THEN OPEN (unit=2,file=flfrq ,status='unknown',form='formatted') WRITE(2, '(" &plot nbnd=",i4,", nks=",i4," /")') 3*nat, nq DO n=1, nq WRITE(2, '(10x,3f10.6)') q(1,n), q(2,n), q(3,n) WRITE(2,'(6f10.4)') (freq(i,n), i=1,3*nat) END DO CLOSE(unit=2) OPEN (unit=2,file=trim(flfrq)//'.gp' ,status='unknown',form='formatted') pathL = 0._dp WRITE(2, '(f10.6,3x,999f10.4)') pathL, (freq(i,1), i=1,3*nat) DO n=2, nq pathL=pathL+(SQRT(SUM( (q(:,n)-q(:,n-1))**2 ))) WRITE(2, '(f10.6,3x,999f10.4)') pathL, (freq(i,n), i=1,3*nat) END DO CLOSE(unit=2) END IF ! ! If the force constants are in the xml format we write also ! the file with the representations of each mode ! IF (flfrq.NE.' '.AND.xmlifc.AND.ionode) THEN filename=TRIM(flfrq)//'.rap' OPEN (unit=2,file=filename ,status='unknown',form='formatted') WRITE(2, '(" &plot_rap nbnd_rap=",i4,", nks_rap=",i4," /")') 3*nat, nq DO n=1, nq WRITE(2,'(10x,3f10.6,l6)') q(1,n), q(2,n), q(3,n), high_sym(n) WRITE(2,'(6i10)') (num_rap_mode(i,n), i=1,3*nat) END DO CLOSE(unit=2) END IF ! IF (dos) THEN Emin = 0.0d0 Emax = 0.0d0 DO n=1,nq DO i=1, 3*nat Emin = MIN (Emin, freq(i,n)) Emax = MAX (Emax, freq(i,n)) END DO END DO ! if (ndos > 1) then DeltaE = (Emax - Emin)/(ndos-1) else ndos = NINT ( (Emax - Emin) / DeltaE + 1.51d0 ) end if IF (ionode) OPEN (unit=2,file=fldos,status='unknown',form='formatted') DO n= 1, ndos E = Emin + (n - 1) * DeltaE CALL dos_t(freq, 1, 3*nat, nq, ntetra, tetra, E, DOSofE) ! ! The factor 0.5 corrects for the factor 2 in dos_t, ! that accounts for the spin in the electron DOS. ! !WRITE (2, '(F15.10,F15.2,F15.6,F20.5)') & ! E, E*RY_TO_CMM1, E*RY_TO_THZ, 0.5d0*DOSofE(1) IF (ionode) WRITE (2, '(E12.4,E12.4)') E, 0.5d0*DOSofE(1) END DO IF (ionode) CLOSE(unit=2) END IF !dos DEALLOCATE (z, w2, dyn, dyn_blk) ! ! for a2F ! IF(la2F) THEN ! ! convert frequencies to Ry ! freq(:,:)= freq(:,:) / RY_TO_CMM1 Emin = Emin / RY_TO_CMM1 DeltaE=DeltaE/ RY_TO_CMM1 ! call a2Fdos (nat, nq, nr1, nr2, nr3, ibrav, at, bg, tau, alat, & nsc, nat_blk, at_blk, bg_blk, itau_blk, omega_blk, & rws, nrws, dos, Emin, DeltaE, ndos, & ntetra, tetra, asr, q, freq) END IF DEALLOCATE ( freq) DEALLOCATE(num_rap_mode) DEALLOCATE(high_sym) ! CALL environment_end('MATDYN') ! CALL mp_global_end() ! STOP ! END PROGRAM matdyn ! !----------------------------------------------------------------------- SUBROUTINE readfc ( flfrc, nr1, nr2, nr3, epsil, nat, & ibrav, alat, at, ntyp, amass, omega, has_zstar ) !----------------------------------------------------------------------- ! USE kinds, ONLY : DP USE ifconstants,ONLY : tau => tau_blk, ityp => ityp_blk, frc, zeu USE io_global, ONLY : ionode, ionode_id, stdout USE mp, ONLY : mp_bcast USE constants, ONLY : amu_ry ! IMPLICIT NONE ! I/O variable CHARACTER(LEN=256) flfrc INTEGER ibrav, nr1,nr2,nr3,nat, ntyp REAL(DP) alat, at(3,3), epsil(3,3) LOGICAL has_zstar ! local variables INTEGER i, j, na, nb, m1,m2,m3 INTEGER ibid, jbid, nabid, nbbid, m1bid,m2bid,m3bid REAL(DP) amass(ntyp), amass_from_file, celldm(6), omega INTEGER nt CHARACTER(LEN=3) atm ! ! IF (ionode) OPEN (unit=1,file=flfrc,status='old',form='formatted') ! ! read cell data ! IF (ionode)THEN READ(1,*) ntyp,nat,ibrav,(celldm(i),i=1,6) if (ibrav==0) then read(1,*) ((at(i,j),i=1,3),j=1,3) end if ENDIF CALL mp_bcast(ntyp, ionode_id) CALL mp_bcast(nat, ionode_id) CALL mp_bcast(ibrav, ionode_id) CALL mp_bcast(celldm, ionode_id) IF (ibrav==0) THEN CALL mp_bcast(at, ionode_id) ENDIF ! CALL latgen(ibrav,celldm,at(1,1),at(1,2),at(1,3),omega) alat = celldm(1) at = at / alat ! bring at in units of alat CALL volume(alat,at(1,1),at(1,2),at(1,3),omega) ! ! read atomic types, positions and masses ! DO nt = 1,ntyp IF (ionode) READ(1,*) i,atm,amass_from_file CALL mp_bcast(i,ionode_id) CALL mp_bcast(atm,ionode_id) CALL mp_bcast(amass_from_file,ionode_id) IF (i.NE.nt) CALL errore ('readfc','wrong data read',nt) IF (amass(nt).EQ.0.d0) THEN amass(nt) = amass_from_file/amu_ry ELSE WRITE(stdout,*) 'for atomic type',nt,' mass from file not used' END IF END DO ! ALLOCATE (tau(3,nat), ityp(nat), zeu(3,3,nat)) ! DO na=1,nat IF (ionode) READ(1,*) i,ityp(na),(tau(j,na),j=1,3) CALL mp_bcast(i,ionode_id) IF (i.NE.na) CALL errore ('readfc','wrong data read',na) END DO CALL mp_bcast(ityp,ionode_id) CALL mp_bcast(tau,ionode_id) ! ! read macroscopic variable ! IF (ionode) READ (1,*) has_zstar CALL mp_bcast(has_zstar,ionode_id) IF (has_zstar) THEN IF (ionode) READ(1,*) ((epsil(i,j),j=1,3),i=1,3) CALL mp_bcast(epsil,ionode_id) IF (ionode) THEN DO na=1,nat READ(1,*) READ(1,*) ((zeu(i,j,na),j=1,3),i=1,3) END DO ENDIF CALL mp_bcast(zeu,ionode_id) ELSE zeu (:,:,:) = 0.d0 epsil(:,:) = 0.d0 END IF ! IF (ionode) READ (1,*) nr1,nr2,nr3 CALL mp_bcast(nr1,ionode_id) CALL mp_bcast(nr2,ionode_id) CALL mp_bcast(nr3,ionode_id) ! ! read real-space interatomic force constants ! ALLOCATE ( frc(nr1,nr2,nr3,3,3,nat,nat) ) frc(:,:,:,:,:,:,:) = 0.d0 DO i=1,3 DO j=1,3 DO na=1,nat DO nb=1,nat IF (ionode) READ (1,*) ibid, jbid, nabid, nbbid CALL mp_bcast(ibid,ionode_id) CALL mp_bcast(jbid,ionode_id) CALL mp_bcast(nabid,ionode_id) CALL mp_bcast(nbbid,ionode_id) IF(i .NE.ibid .OR. j .NE.jbid .OR. & na.NE.nabid .OR. nb.NE.nbbid) & CALL errore ('readfc','error in reading',1) IF (ionode) READ (1,*) (((m1bid, m2bid, m3bid, & frc(m1,m2,m3,i,j,na,nb), & m1=1,nr1),m2=1,nr2),m3=1,nr3) CALL mp_bcast(frc(:,:,:,i,j,na,nb),ionode_id) END DO END DO END DO END DO ! IF (ionode) CLOSE(unit=1) ! RETURN END SUBROUTINE readfc ! !----------------------------------------------------------------------- SUBROUTINE frc_blk(dyn,q,tau,nat,nr1,nr2,nr3,frc,at,bg,rws,nrws) !----------------------------------------------------------------------- ! calculates the dynamical matrix at q from the (short-range part of the) ! force constants ! USE kinds, ONLY : DP USE constants, ONLY : tpi USE io_global, ONLY : stdout ! IMPLICIT NONE INTEGER nr1, nr2, nr3, nat, n1, n2, n3, & ipol, jpol, na, nb, m1, m2, m3, nint, i,j, nrws COMPLEX(DP) dyn(3,3,nat,nat) REAL(DP) frc(nr1,nr2,nr3,3,3,nat,nat), tau(3,nat), q(3), arg, & at(3,3), bg(3,3), r(3), weight, r_ws(3), & total_weight, rws(0:3,nrws) REAL(DP), EXTERNAL :: wsweight REAL(DP),SAVE,ALLOCATABLE :: wscache(:,:,:,:,:) LOGICAL,SAVE :: first=.true. ! FIRST_TIME : IF (first) THEN first=.false. ALLOCATE( wscache(-2*nr3:2*nr3, -2*nr2:2*nr2, -2*nr1:2*nr1, nat,nat) ) DO na=1, nat DO nb=1, nat total_weight=0.0d0 ! DO n1=-2*nr1,2*nr1 DO n2=-2*nr2,2*nr2 DO n3=-2*nr3,2*nr3 DO i=1, 3 r(i) = n1*at(i,1)+n2*at(i,2)+n3*at(i,3) r_ws(i) = r(i) + tau(i,na)-tau(i,nb) END DO wscache(n3,n2,n1,nb,na) = wsweight(r_ws,rws,nrws) ENDDO ENDDO ENDDO ENDDO ENDDO ENDIF FIRST_TIME ! DO na=1, nat DO nb=1, nat total_weight=0.0d0 DO n1=-2*nr1,2*nr1 DO n2=-2*nr2,2*nr2 DO n3=-2*nr3,2*nr3 ! ! SUM OVER R VECTORS IN THE SUPERCELL - VERY VERY SAFE RANGE! ! DO i=1, 3 r(i) = n1*at(i,1)+n2*at(i,2)+n3*at(i,3) END DO weight = wscache(n3,n2,n1,nb,na) IF (weight .GT. 0.0d0) THEN ! ! FIND THE VECTOR CORRESPONDING TO R IN THE ORIGINAL CELL ! m1 = MOD(n1+1,nr1) IF(m1.LE.0) m1=m1+nr1 m2 = MOD(n2+1,nr2) IF(m2.LE.0) m2=m2+nr2 m3 = MOD(n3+1,nr3) IF(m3.LE.0) m3=m3+nr3 ! ! FOURIER TRANSFORM ! arg = tpi*(q(1)*r(1) + q(2)*r(2) + q(3)*r(3)) DO ipol=1, 3 DO jpol=1, 3 dyn(ipol,jpol,na,nb) = & dyn(ipol,jpol,na,nb) + & frc(m1,m2,m3,ipol,jpol,na,nb) & *CMPLX(COS(arg),-SIN(arg),kind=DP)*weight END DO END DO END IF total_weight=total_weight + weight END DO END DO END DO IF (ABS(total_weight-nr1*nr2*nr3).GT.1.0d-8) THEN WRITE(stdout,*) total_weight CALL errore ('frc_blk','wrong total_weight',1) END IF END DO END DO ! RETURN END SUBROUTINE frc_blk ! !----------------------------------------------------------------------- SUBROUTINE setupmat (q,dyn,nat,at,bg,tau,itau_blk,nsc,alat, & & dyn_blk,nat_blk,at_blk,bg_blk,tau_blk,omega_blk, & & epsil,zeu,frc,nr1,nr2,nr3,has_zstar,rws,nrws) !----------------------------------------------------------------------- ! compute the dynamical matrix (the analytic part only) ! USE kinds, ONLY : DP USE constants, ONLY : tpi ! IMPLICIT NONE ! ! I/O variables ! INTEGER:: nr1, nr2, nr3, nat, nat_blk, nsc, nrws, itau_blk(nat) REAL(DP) :: q(3), tau(3,nat), at(3,3), bg(3,3), alat, & epsil(3,3), zeu(3,3,nat_blk), rws(0:3,nrws), & frc(nr1,nr2,nr3,3,3,nat_blk,nat_blk) REAL(DP) :: tau_blk(3,nat_blk), at_blk(3,3), bg_blk(3,3), omega_blk COMPLEX(DP) dyn_blk(3,3,nat_blk,nat_blk) COMPLEX(DP) :: dyn(3,3,nat,nat) LOGICAL has_zstar ! ! local variables ! REAL(DP) :: arg COMPLEX(DP) :: cfac(nat) INTEGER :: i,j,k, na,nb, na_blk, nb_blk, iq REAL(DP) qp(3), qbid(3,nsc) ! automatic array ! ! CALL q_gen(nsc,qbid,at_blk,bg_blk,at,bg) ! DO iq=1,nsc ! DO k=1,3 qp(k)= q(k) + qbid(k,iq) END DO ! dyn_blk(:,:,:,:) = (0.d0,0.d0) CALL frc_blk (dyn_blk,qp,tau_blk,nat_blk, & & nr1,nr2,nr3,frc,at_blk,bg_blk,rws,nrws) IF (has_zstar) & CALL rgd_blk(nr1,nr2,nr3,nat_blk,dyn_blk,qp,tau_blk, & epsil,zeu,bg_blk,omega_blk,+1.d0) ! DO na=1,nat na_blk = itau_blk(na) DO nb=1,nat nb_blk = itau_blk(nb) ! arg=tpi* ( qp(1) * ( (tau(1,na)-tau_blk(1,na_blk)) - & (tau(1,nb)-tau_blk(1,nb_blk)) ) + & qp(2) * ( (tau(2,na)-tau_blk(2,na_blk)) - & (tau(2,nb)-tau_blk(2,nb_blk)) ) + & qp(3) * ( (tau(3,na)-tau_blk(3,na_blk)) - & (tau(3,nb)-tau_blk(3,nb_blk)) ) ) ! cfac(nb) = CMPLX(COS(arg),SIN(arg),kind=DP)/nsc ! END DO ! nb ! DO i=1,3 DO j=1,3 ! DO nb=1,nat nb_blk = itau_blk(nb) dyn(i,j,na,nb) = dyn(i,j,na,nb) + cfac(nb) * & dyn_blk(i,j,na_blk,nb_blk) END DO ! nb ! END DO ! j END DO ! i END DO ! na ! END DO ! iq ! RETURN END SUBROUTINE setupmat ! ! !---------------------------------------------------------------------- SUBROUTINE set_asr (asr, nr1, nr2, nr3, frc, zeu, nat, ibrav, tau) !----------------------------------------------------------------------- ! USE kinds, ONLY : DP USE io_global, ONLY : stdout ! IMPLICIT NONE CHARACTER (LEN=10), intent(in) :: asr INTEGER, intent(in) :: nr1, nr2, nr3, nat, ibrav REAL(DP), intent(in) :: tau(3,nat) REAL(DP), intent(inout) :: frc(nr1,nr2,nr3,3,3,nat,nat), zeu(3,3,nat) ! INTEGER :: axis, n, i, j, na, nb, n1,n2,n3, m,p,k,l,q,r, i1,j1,na1 REAL(DP) :: zeu_new(3,3,nat) REAL(DP), ALLOCATABLE :: frc_new(:,:,:,:,:,:,:) type vector real(DP),pointer :: vec(:,:,:,:,:,:,:) end type vector ! type (vector) u(6*3*nat) ! These are the "vectors" associated with the sum rules on force-constants ! integer :: u_less(6*3*nat),n_less,i_less ! indices of the vectors u that are not independent to the preceding ones, ! n_less = number of such vectors, i_less = temporary parameter ! integer, allocatable :: ind_v(:,:,:) real(DP), allocatable :: v(:,:) ! These are the "vectors" associated with symmetry conditions, coded by ! indicating the positions (i.e. the seven indices) of the non-zero elements (there ! should be only 2 of them) and the value of that element. We do so in order ! to limit the amount of memory used. ! real(DP), allocatable :: w(:,:,:,:,:,:,:), x(:,:,:,:,:,:,:) ! temporary vectors and parameters real(DP) :: scal,norm2, sum ! real(DP) :: zeu_u(6*3,3,3,nat) ! These are the "vectors" associated with the sum rules on effective charges ! integer :: zeu_less(6*3),nzeu_less,izeu_less ! indices of the vectors zeu_u that are not independent to the preceding ones, ! nzeu_less = number of such vectors, izeu_less = temporary parameter ! real(DP) :: zeu_w(3,3,nat), zeu_x(3,3,nat) ! temporary vectors ! Initialization. n is the number of sum rules to be considered (if asr.ne.'simple') ! and 'axis' is the rotation axis in the case of a 1D system ! (i.e. the rotation axis is (Ox) if axis='1', (Oy) if axis='2' and (Oz) if axis='3') ! if((asr.ne.'simple').and.(asr.ne.'crystal').and.(asr.ne.'one-dim') & .and.(asr.ne.'zero-dim')) then call errore('set_asr','invalid Acoustic Sum Rule:' // asr, 1) endif ! if(asr.eq.'simple') then ! ! Simple Acoustic Sum Rule on effective charges ! do i=1,3 do j=1,3 sum=0.0d0 do na=1,nat sum = sum + zeu(i,j,na) end do do na=1,nat zeu(i,j,na) = zeu(i,j,na) - sum/nat end do end do end do ! ! Simple Acoustic Sum Rule on force constants in real space ! do i=1,3 do j=1,3 do na=1,nat sum=0.0d0 do nb=1,nat do n1=1,nr1 do n2=1,nr2 do n3=1,nr3 sum=sum+frc(n1,n2,n3,i,j,na,nb) end do end do end do end do frc(1,1,1,i,j,na,na) = frc(1,1,1,i,j,na,na) - sum ! write(6,*) ' na, i, j, sum = ',na,i,j,sum end do end do end do ! return ! end if if(asr.eq.'crystal') n=3 if(asr.eq.'one-dim') then ! the direction of periodicity is the rotation axis ! It will work only if the crystal axis considered is one of ! the cartesian axis (typically, ibrav=1, 6 or 8, or 4 along the ! z-direction) if (nr1*nr2*nr3.eq.1) axis=3 if ((nr1.ne.1).and.(nr2*nr3.eq.1)) axis=1 if ((nr2.ne.1).and.(nr1*nr3.eq.1)) axis=2 if ((nr3.ne.1).and.(nr1*nr2.eq.1)) axis=3 if (((nr1.ne.1).and.(nr2.ne.1)).or.((nr2.ne.1).and. & (nr3.ne.1)).or.((nr1.ne.1).and.(nr3.ne.1))) then call errore('set_asr','too many directions of & & periodicity in 1D system',axis) endif if ((ibrav.ne.1).and.(ibrav.ne.6).and.(ibrav.ne.8).and. & ((ibrav.ne.4).or.(axis.ne.3)) ) then write(stdout,*) 'asr: rotational axis may be wrong' endif write(stdout,'("asr rotation axis in 1D system= ",I4)') axis n=4 endif if(asr.eq.'zero-dim') n=6 ! ! Acoustic Sum Rule on effective charges ! ! generating the vectors of the orthogonal of the subspace to project ! the effective charges matrix on ! zeu_u(:,:,:,:)=0.0d0 do i=1,3 do j=1,3 do na=1,nat zeu_new(i,j,na)=zeu(i,j,na) enddo enddo enddo ! p=0 do i=1,3 do j=1,3 ! These are the 3*3 vectors associated with the ! translational acoustic sum rules p=p+1 zeu_u(p,i,j,:)=1.0d0 ! enddo enddo ! if (n.eq.4) then do i=1,3 ! These are the 3 vectors associated with the ! single rotational sum rule (1D system) p=p+1 do na=1,nat zeu_u(p,i,MOD(axis,3)+1,na)=-tau(MOD(axis+1,3)+1,na) zeu_u(p,i,MOD(axis+1,3)+1,na)=tau(MOD(axis,3)+1,na) enddo ! enddo endif ! if (n.eq.6) then do i=1,3 do j=1,3 ! These are the 3*3 vectors associated with the ! three rotational sum rules (0D system - typ. molecule) p=p+1 do na=1,nat zeu_u(p,i,MOD(j,3)+1,na)=-tau(MOD(j+1,3)+1,na) zeu_u(p,i,MOD(j+1,3)+1,na)=tau(MOD(j,3)+1,na) enddo ! enddo enddo endif ! ! Gram-Schmidt orthonormalization of the set of vectors created. ! nzeu_less=0 do k=1,p zeu_w(:,:,:)=zeu_u(k,:,:,:) zeu_x(:,:,:)=zeu_u(k,:,:,:) do q=1,k-1 r=1 do izeu_less=1,nzeu_less if (zeu_less(izeu_less).eq.q) r=0 enddo if (r.ne.0) then call sp_zeu(zeu_x,zeu_u(q,:,:,:),nat,scal) zeu_w(:,:,:) = zeu_w(:,:,:) - scal* zeu_u(q,:,:,:) endif enddo call sp_zeu(zeu_w,zeu_w,nat,norm2) if (norm2.gt.1.0d-16) then zeu_u(k,:,:,:) = zeu_w(:,:,:) / DSQRT(norm2) else nzeu_less=nzeu_less+1 zeu_less(nzeu_less)=k endif enddo ! ! Projection of the effective charge "vector" on the orthogonal of the ! subspace of the vectors verifying the sum rules ! zeu_w(:,:,:)=0.0d0 do k=1,p r=1 do izeu_less=1,nzeu_less if (zeu_less(izeu_less).eq.k) r=0 enddo if (r.ne.0) then zeu_x(:,:,:)=zeu_u(k,:,:,:) call sp_zeu(zeu_x,zeu_new,nat,scal) zeu_w(:,:,:) = zeu_w(:,:,:) + scal*zeu_u(k,:,:,:) endif enddo ! ! Final substraction of the former projection to the initial zeu, to get ! the new "projected" zeu ! zeu_new(:,:,:)=zeu_new(:,:,:) - zeu_w(:,:,:) call sp_zeu(zeu_w,zeu_w,nat,norm2) write(stdout,'("Norm of the difference between old and new effective ", & & "charges: ",F25.20)') SQRT(norm2) ! ! Check projection ! !write(6,'("Check projection of zeu")') !do k=1,p ! zeu_x(:,:,:)=zeu_u(k,:,:,:) ! call sp_zeu(zeu_x,zeu_new,nat,scal) ! if (DABS(scal).gt.1d-10) write(6,'("k= ",I8," zeu_new|zeu_u(k)= ",F15.10)') k,scal !enddo ! do i=1,3 do j=1,3 do na=1,nat zeu(i,j,na)=zeu_new(i,j,na) enddo enddo enddo ! ! Acoustic Sum Rule on force constants ! ! ! generating the vectors of the orthogonal of the subspace to project ! the force-constants matrix on ! do k=1,18*nat allocate(u(k) % vec(nr1,nr2,nr3,3,3,nat,nat)) u(k) % vec (:,:,:,:,:,:,:)=0.0d0 enddo ALLOCATE (frc_new(nr1,nr2,nr3,3,3,nat,nat)) do i=1,3 do j=1,3 do na=1,nat do nb=1,nat do n1=1,nr1 do n2=1,nr2 do n3=1,nr3 frc_new(n1,n2,n3,i,j,na,nb)=frc(n1,n2,n3,i,j,na,nb) enddo enddo enddo enddo enddo enddo enddo ! p=0 do i=1,3 do j=1,3 do na=1,nat ! These are the 3*3*nat vectors associated with the ! translational acoustic sum rules p=p+1 u(p) % vec (:,:,:,i,j,na,:)=1.0d0 ! enddo enddo enddo ! if (n.eq.4) then do i=1,3 do na=1,nat ! These are the 3*nat vectors associated with the ! single rotational sum rule (1D system) p=p+1 do nb=1,nat u(p) % vec (:,:,:,i,MOD(axis,3)+1,na,nb)=-tau(MOD(axis+1,3)+1,nb) u(p) % vec (:,:,:,i,MOD(axis+1,3)+1,na,nb)=tau(MOD(axis,3)+1,nb) enddo ! enddo enddo endif ! if (n.eq.6) then do i=1,3 do j=1,3 do na=1,nat ! These are the 3*3*nat vectors associated with the ! three rotational sum rules (0D system - typ. molecule) p=p+1 do nb=1,nat u(p) % vec (:,:,:,i,MOD(j,3)+1,na,nb)=-tau(MOD(j+1,3)+1,nb) u(p) % vec (:,:,:,i,MOD(j+1,3)+1,na,nb)=tau(MOD(j,3)+1,nb) enddo ! enddo enddo enddo endif ! allocate (ind_v(9*nat*nat*nr1*nr2*nr3,2,7), v(9*nat*nat*nr1*nr2*nr3,2) ) m=0 do i=1,3 do j=1,3 do na=1,nat do nb=1,nat do n1=1,nr1 do n2=1,nr2 do n3=1,nr3 ! These are the vectors associated with the symmetry constraints q=1 l=1 do while((l.le.m).and.(q.ne.0)) if ((ind_v(l,1,1).eq.n1).and.(ind_v(l,1,2).eq.n2).and. & (ind_v(l,1,3).eq.n3).and.(ind_v(l,1,4).eq.i).and. & (ind_v(l,1,5).eq.j).and.(ind_v(l,1,6).eq.na).and. & (ind_v(l,1,7).eq.nb)) q=0 if ((ind_v(l,2,1).eq.n1).and.(ind_v(l,2,2).eq.n2).and. & (ind_v(l,2,3).eq.n3).and.(ind_v(l,2,4).eq.i).and. & (ind_v(l,2,5).eq.j).and.(ind_v(l,2,6).eq.na).and. & (ind_v(l,2,7).eq.nb)) q=0 l=l+1 enddo if ((n1.eq.MOD(nr1+1-n1,nr1)+1).and.(n2.eq.MOD(nr2+1-n2,nr2)+1) & .and.(n3.eq.MOD(nr3+1-n3,nr3)+1).and.(i.eq.j).and.(na.eq.nb)) q=0 if (q.ne.0) then m=m+1 ind_v(m,1,1)=n1 ind_v(m,1,2)=n2 ind_v(m,1,3)=n3 ind_v(m,1,4)=i ind_v(m,1,5)=j ind_v(m,1,6)=na ind_v(m,1,7)=nb v(m,1)=1.0d0/DSQRT(2.0d0) ind_v(m,2,1)=MOD(nr1+1-n1,nr1)+1 ind_v(m,2,2)=MOD(nr2+1-n2,nr2)+1 ind_v(m,2,3)=MOD(nr3+1-n3,nr3)+1 ind_v(m,2,4)=j ind_v(m,2,5)=i ind_v(m,2,6)=nb ind_v(m,2,7)=na v(m,2)=-1.0d0/DSQRT(2.0d0) endif enddo enddo enddo enddo enddo enddo enddo ! ! Gram-Schmidt orthonormalization of the set of vectors created. ! Note that the vectors corresponding to symmetry constraints are already ! orthonormalized by construction. ! n_less=0 allocate (w(nr1,nr2,nr3,3,3,nat,nat), x(nr1,nr2,nr3,3,3,nat,nat)) do k=1,p w(:,:,:,:,:,:,:)=u(k) % vec (:,:,:,:,:,:,:) x(:,:,:,:,:,:,:)=u(k) % vec (:,:,:,:,:,:,:) do l=1,m ! call sp2(x,v(l,:),ind_v(l,:,:),nr1,nr2,nr3,nat,scal) do r=1,2 n1=ind_v(l,r,1) n2=ind_v(l,r,2) n3=ind_v(l,r,3) i=ind_v(l,r,4) j=ind_v(l,r,5) na=ind_v(l,r,6) nb=ind_v(l,r,7) w(n1,n2,n3,i,j,na,nb)=w(n1,n2,n3,i,j,na,nb)-scal*v(l,r) enddo enddo if (k.le.(9*nat)) then na1=MOD(k,nat) if (na1.eq.0) na1=nat j1=MOD((k-na1)/nat,3)+1 i1=MOD((((k-na1)/nat)-j1+1)/3,3)+1 else q=k-9*nat if (n.eq.4) then na1=MOD(q,nat) if (na1.eq.0) na1=nat i1=MOD((q-na1)/nat,3)+1 else na1=MOD(q,nat) if (na1.eq.0) na1=nat j1=MOD((q-na1)/nat,3)+1 i1=MOD((((q-na1)/nat)-j1+1)/3,3)+1 endif endif do q=1,k-1 r=1 do i_less=1,n_less if (u_less(i_less).eq.q) r=0 enddo if (r.ne.0) then call sp3(x,u(q) % vec (:,:,:,:,:,:,:), i1,na1,nr1,nr2,nr3,nat,scal) w(:,:,:,:,:,:,:) = w(:,:,:,:,:,:,:) - scal* u(q) % vec (:,:,:,:,:,:,:) endif enddo call sp1(w,w,nr1,nr2,nr3,nat,norm2) if (norm2.gt.1.0d-16) then u(k) % vec (:,:,:,:,:,:,:) = w(:,:,:,:,:,:,:) / DSQRT(norm2) else n_less=n_less+1 u_less(n_less)=k endif enddo ! ! Projection of the force-constants "vector" on the orthogonal of the ! subspace of the vectors verifying the sum rules and symmetry contraints ! w(:,:,:,:,:,:,:)=0.0d0 do l=1,m call sp2(frc_new,v(l,:),ind_v(l,:,:),nr1,nr2,nr3,nat,scal) do r=1,2 n1=ind_v(l,r,1) n2=ind_v(l,r,2) n3=ind_v(l,r,3) i=ind_v(l,r,4) j=ind_v(l,r,5) na=ind_v(l,r,6) nb=ind_v(l,r,7) w(n1,n2,n3,i,j,na,nb)=w(n1,n2,n3,i,j,na,nb)+scal*v(l,r) enddo enddo do k=1,p r=1 do i_less=1,n_less if (u_less(i_less).eq.k) r=0 enddo if (r.ne.0) then x(:,:,:,:,:,:,:)=u(k) % vec (:,:,:,:,:,:,:) call sp1(x,frc_new,nr1,nr2,nr3,nat,scal) w(:,:,:,:,:,:,:) = w(:,:,:,:,:,:,:) + scal*u(k)%vec(:,:,:,:,:,:,:) endif deallocate(u(k) % vec) enddo ! ! Final substraction of the former projection to the initial frc, to get ! the new "projected" frc ! frc_new(:,:,:,:,:,:,:)=frc_new(:,:,:,:,:,:,:) - w(:,:,:,:,:,:,:) call sp1(w,w,nr1,nr2,nr3,nat,norm2) write(stdout,'("Norm of the difference between old and new force-constants:",& & F25.20)') SQRT(norm2) ! ! Check projection ! !write(6,'("Check projection IFC")') !do l=1,m ! call sp2(frc_new,v(l,:),ind_v(l,:,:),nr1,nr2,nr3,nat,scal) ! if (DABS(scal).gt.1d-10) write(6,'("l= ",I8," frc_new|v(l)= ",F15.10)') l,scal !enddo !do k=1,p ! x(:,:,:,:,:,:,:)=u(k) % vec (:,:,:,:,:,:,:) ! call sp1(x,frc_new,nr1,nr2,nr3,nat,scal) ! if (DABS(scal).gt.1d-10) write(6,'("k= ",I8," frc_new|u(k)= ",F15.10)') k,scal ! deallocate(u(k) % vec) !enddo ! do i=1,3 do j=1,3 do na=1,nat do nb=1,nat do n1=1,nr1 do n2=1,nr2 do n3=1,nr3 frc(n1,n2,n3,i,j,na,nb)=frc_new(n1,n2,n3,i,j,na,nb) enddo enddo enddo enddo enddo enddo enddo deallocate (x, w) deallocate (v, ind_v) deallocate (frc_new) ! return end subroutine set_asr ! !---------------------------------------------------------------------- subroutine sp_zeu(zeu_u,zeu_v,nat,scal) !----------------------------------------------------------------------- ! ! does the scalar product of two effective charges matrices zeu_u and zeu_v ! (considered as vectors in the R^(3*3*nat) space, and coded in the usual way) ! USE kinds, ONLY: DP implicit none integer i,j,na,nat real(DP) zeu_u(3,3,nat) real(DP) zeu_v(3,3,nat) real(DP) scal ! ! scal=0.0d0 do i=1,3 do j=1,3 do na=1,nat scal=scal+zeu_u(i,j,na)*zeu_v(i,j,na) enddo enddo enddo ! return ! end subroutine sp_zeu ! ! !---------------------------------------------------------------------- subroutine sp1(u,v,nr1,nr2,nr3,nat,scal) !----------------------------------------------------------------------- ! ! does the scalar product of two force-constants matrices u and v (considered as ! vectors in the R^(3*3*nat*nat*nr1*nr2*nr3) space, and coded in the usual way) ! USE kinds, ONLY: DP implicit none integer nr1,nr2,nr3,i,j,na,nb,n1,n2,n3,nat real(DP) u(nr1,nr2,nr3,3,3,nat,nat) real(DP) v(nr1,nr2,nr3,3,3,nat,nat) real(DP) scal ! ! scal=0.0d0 do i=1,3 do j=1,3 do na=1,nat do nb=1,nat do n1=1,nr1 do n2=1,nr2 do n3=1,nr3 scal=scal+u(n1,n2,n3,i,j,na,nb)*v(n1,n2,n3,i,j,na,nb) enddo enddo enddo enddo enddo enddo enddo ! return ! end subroutine sp1 ! !---------------------------------------------------------------------- subroutine sp2(u,v,ind_v,nr1,nr2,nr3,nat,scal) !----------------------------------------------------------------------- ! ! does the scalar product of two force-constants matrices u and v (considered as ! vectors in the R^(3*3*nat*nat*nr1*nr2*nr3) space). u is coded in the usual way ! but v is coded as explained when defining the vectors corresponding to the ! symmetry constraints ! USE kinds, ONLY: DP implicit none integer nr1,nr2,nr3,i,nat real(DP) u(nr1,nr2,nr3,3,3,nat,nat) integer ind_v(2,7) real(DP) v(2) real(DP) scal ! ! scal=0.0d0 do i=1,2 scal=scal+u(ind_v(i,1),ind_v(i,2),ind_v(i,3),ind_v(i,4),ind_v(i,5),ind_v(i,6), & ind_v(i,7))*v(i) enddo ! return ! end subroutine sp2 ! !---------------------------------------------------------------------- subroutine sp3(u,v,i,na,nr1,nr2,nr3,nat,scal) !----------------------------------------------------------------------- ! ! like sp1, but in the particular case when u is one of the u(k)%vec ! defined in set_asr (before orthonormalization). In this case most of the ! terms are zero (the ones that are not are characterized by i and na), so ! that a lot of computer time can be saved (during Gram-Schmidt). ! USE kinds, ONLY: DP implicit none integer nr1,nr2,nr3,i,j,na,nb,n1,n2,n3,nat real(DP) u(nr1,nr2,nr3,3,3,nat,nat) real(DP) v(nr1,nr2,nr3,3,3,nat,nat) real(DP) scal ! ! scal=0.0d0 do j=1,3 do nb=1,nat do n1=1,nr1 do n2=1,nr2 do n3=1,nr3 scal=scal+u(n1,n2,n3,i,j,na,nb)*v(n1,n2,n3,i,j,na,nb) enddo enddo enddo enddo enddo ! return ! end subroutine sp3 ! !----------------------------------------------------------------------- SUBROUTINE q_gen(nsc,qbid,at_blk,bg_blk,at,bg) !----------------------------------------------------------------------- ! generate list of q (qbid) that are G-vectors of the supercell ! but not of the bulk ! USE kinds, ONLY : DP ! IMPLICIT NONE INTEGER :: nsc REAL(DP) qbid(3,nsc), at_blk(3,3), bg_blk(3,3), at(3,3), bg(3,3) ! INTEGER, PARAMETER:: nr1=4, nr2=4, nr3=4, & nrm=(2*nr1+1)*(2*nr2+1)*(2*nr3+1) REAL(DP), PARAMETER:: eps=1.0d-7 INTEGER :: i, j, k,i1, i2, i3, idum(nrm), iq REAL(DP) :: qnorm(nrm), qbd(3,nrm) ,qwork(3), delta LOGICAL lbho ! i = 0 DO i1=-nr1,nr1 DO i2=-nr2,nr2 DO i3=-nr3,nr3 i = i + 1 DO j=1,3 qwork(j) = i1*bg(j,1) + i2*bg(j,2) + i3*bg(j,3) END DO ! j ! qnorm(i) = qwork(1)**2 + qwork(2)**2 + qwork(3)**2 ! DO j=1,3 ! qbd(j,i) = at_blk(1,j)*qwork(1) + & at_blk(2,j)*qwork(2) + & at_blk(3,j)*qwork(3) END DO ! j ! idum(i) = 1 ! END DO ! i3 END DO ! i2 END DO ! i1 ! DO i=1,nrm-1 IF (idum(i).EQ.1) THEN DO j=i+1,nrm IF (idum(j).EQ.1) THEN lbho=.TRUE. DO k=1,3 delta = qbd(k,i)-qbd(k,j) lbho = lbho.AND. (ABS(NINT(delta)-delta).LT.eps) END DO ! k IF (lbho) THEN IF(qnorm(i).GT.qnorm(j)) THEN qbd(1,i) = qbd(1,j) qbd(2,i) = qbd(2,j) qbd(3,i) = qbd(3,j) qnorm(i) = qnorm(j) END IF idum(j) = 0 END IF END IF END DO ! j END IF END DO ! i ! iq = 0 DO i=1,nrm IF (idum(i).EQ.1) THEN iq=iq+1 qbid(1,iq)= bg_blk(1,1)*qbd(1,i) + & bg_blk(1,2)*qbd(2,i) + & bg_blk(1,3)*qbd(3,i) qbid(2,iq)= bg_blk(2,1)*qbd(1,i) + & bg_blk(2,2)*qbd(2,i) + & bg_blk(2,3)*qbd(3,i) qbid(3,iq)= bg_blk(3,1)*qbd(1,i) + & bg_blk(3,2)*qbd(2,i) + & bg_blk(3,3)*qbd(3,i) END IF END DO ! i ! IF (iq.NE.nsc) CALL errore('q_gen',' probably nr1,nr2,nr3 too small ', iq) RETURN END SUBROUTINE q_gen ! !----------------------------------------------------------------------- SUBROUTINE check_at(at,bg_blk,alat,omega) !----------------------------------------------------------------------- ! USE kinds, ONLY : DP USE io_global, ONLY : stdout ! IMPLICIT NONE ! REAL(DP) :: at(3,3), bg_blk(3,3), alat, omega REAL(DP) :: work(3,3) INTEGER :: i,j REAL(DP), PARAMETER :: small=1.d-6 ! work(:,:) = at(:,:) CALL cryst_to_cart(3,work,bg_blk,-1) ! DO j=1,3 DO i =1,3 IF ( ABS(work(i,j)-NINT(work(i,j))) > small) THEN WRITE (stdout,'(3f9.4)') work(:,:) CALL errore ('check_at','at not multiple of at_blk',1) END IF END DO END DO ! omega =alat**3 * ABS(at(1,1)*(at(2,2)*at(3,3)-at(3,2)*at(2,3))- & at(1,2)*(at(2,1)*at(3,3)-at(2,3)*at(3,1))+ & at(1,3)*(at(2,1)*at(3,2)-at(2,2)*at(3,1))) ! RETURN END SUBROUTINE check_at ! !----------------------------------------------------------------------- SUBROUTINE set_tau (nat, nat_blk, at, at_blk, tau, tau_blk, & ityp, ityp_blk, itau_blk) !----------------------------------------------------------------------- ! USE kinds, ONLY : DP ! IMPLICIT NONE INTEGER nat, nat_blk,ityp(nat),ityp_blk(nat_blk), itau_blk(nat) REAL(DP) at(3,3),at_blk(3,3),tau(3,nat),tau_blk(3,nat_blk) ! REAL(DP) bg(3,3), r(3) ! work vectors INTEGER i,i1,i2,i3,na,na_blk REAL(DP) small INTEGER NN1,NN2,NN3 PARAMETER (NN1=8, NN2=8, NN3=8, small=1.d-8) ! CALL recips (at(1,1),at(1,2),at(1,3),bg(1,1),bg(1,2),bg(1,3)) ! na = 0 ! DO i1 = -NN1,NN1 DO i2 = -NN2,NN2 DO i3 = -NN3,NN3 r(1) = i1*at_blk(1,1) + i2*at_blk(1,2) + i3*at_blk(1,3) r(2) = i1*at_blk(2,1) + i2*at_blk(2,2) + i3*at_blk(2,3) r(3) = i1*at_blk(3,1) + i2*at_blk(3,2) + i3*at_blk(3,3) CALL cryst_to_cart(1,r,bg,-1) ! IF ( r(1).GT.-small .AND. r(1).LT.1.d0-small .AND. & r(2).GT.-small .AND. r(2).LT.1.d0-small .AND. & r(3).GT.-small .AND. r(3).LT.1.d0-small ) THEN CALL cryst_to_cart(1,r,at,+1) ! DO na_blk=1, nat_blk na = na + 1 IF (na.GT.nat) CALL errore('set_tau','too many atoms',na) tau(1,na) = tau_blk(1,na_blk) + r(1) tau(2,na) = tau_blk(2,na_blk) + r(2) tau(3,na) = tau_blk(3,na_blk) + r(3) ityp(na) = ityp_blk(na_blk) itau_blk(na) = na_blk END DO ! END IF ! END DO END DO END DO ! IF (na.NE.nat) CALL errore('set_tau','too few atoms: increase NNs',na) ! RETURN END SUBROUTINE set_tau ! !----------------------------------------------------------------------- SUBROUTINE read_tau & (nat, nat_blk, ntyp, bg_blk, tau, tau_blk, ityp, itau_blk) !--------------------------------------------------------------------- ! USE kinds, ONLY : DP USE io_global, ONLY : ionode_id, ionode USE mp, ONLY : mp_bcast ! IMPLICIT NONE ! INTEGER nat, nat_blk, ntyp, ityp(nat),itau_blk(nat) REAL(DP) bg_blk(3,3),tau(3,nat),tau_blk(3,nat_blk) ! REAL(DP) r(3) ! work vectors INTEGER i,na,na_blk ! REAL(DP) small PARAMETER ( small = 1.d-6 ) ! DO na=1,nat IF (ionode) READ(5,*) (tau(i,na),i=1,3), ityp(na) CALL mp_bcast(tau(:,na),ionode_id) CALL mp_bcast(ityp(na),ionode_id) IF (ityp(na).LE.0 .OR. ityp(na) .GT. ntyp) & CALL errore('read_tau',' wrong atomic type', na) DO na_blk=1,nat_blk r(1) = tau(1,na) - tau_blk(1,na_blk) r(2) = tau(2,na) - tau_blk(2,na_blk) r(3) = tau(3,na) - tau_blk(3,na_blk) CALL cryst_to_cart(1,r,bg_blk,-1) IF (ABS( r(1)-NINT(r(1)) ) .LT. small .AND. & ABS( r(2)-NINT(r(2)) ) .LT. small .AND. & ABS( r(3)-NINT(r(3)) ) .LT. small ) THEN itau_blk(na) = na_blk go to 999 END IF END DO CALL errore ('read_tau',' wrong atomic position ', na) 999 CONTINUE END DO ! RETURN END SUBROUTINE read_tau ! !----------------------------------------------------------------------- SUBROUTINE write_tau(fltau,nat,tau,ityp) !----------------------------------------------------------------------- ! USE kinds, ONLY : DP USE io_global, ONLY : ionode ! IMPLICIT NONE ! INTEGER nat, ityp(nat) REAL(DP) tau(3,nat) CHARACTER(LEN=*) fltau ! INTEGER i,na ! IF (.NOT.ionode) RETURN OPEN (unit=4,file=fltau, status='new') DO na=1,nat WRITE(4,'(3(f12.6),i3)') (tau(i,na),i=1,3), ityp(na) END DO CLOSE (4) ! RETURN END SUBROUTINE write_tau ! !----------------------------------------------------------------------- SUBROUTINE gen_qpoints (ibrav, at_, bg_, nat, tau, ityp, nk1, nk2, nk3, & ntetra, nqx, nq, q, tetra) !----------------------------------------------------------------------- ! USE kinds, ONLY : DP USE cell_base, ONLY : at, bg USE symm_base, ONLY : set_sym_bl, find_sym, s, irt, nsym, & nrot, t_rev, time_reversal, sname ! IMPLICIT NONE ! input INTEGER :: ibrav, nat, nk1, nk2, nk3, ntetra, ityp(*) REAL(DP) :: at_(3,3), bg_(3,3), tau(3,nat) ! output INTEGER :: nqx, nq, tetra(4,ntetra) REAL(DP) :: q(3,nqx) ! local REAL(DP) :: xqq(3), wk(nqx), mdum(3,nat) LOGICAL :: magnetic_sym=.FALSE., skip_equivalence=.FALSE. ! time_reversal = .true. t_rev(:) = 0 xqq (:) =0.d0 at = at_ bg = bg_ CALL set_sym_bl ( ) ! CALL kpoint_grid ( nrot, time_reversal, skip_equivalence, s, t_rev, bg, nqx, & 0,0,0, nk1,nk2,nk3, nq, q, wk) ! CALL find_sym ( nat, tau, ityp, 6, 6, 6, .not.time_reversal, mdum ) ! CALL irreducible_BZ (nrot, s, nsym, time_reversal, magnetic_sym, & at, bg, nqx, nq, q, wk, t_rev) ! IF (ntetra /= 6 * nk1 * nk2 * nk3) & CALL errore ('gen_qpoints','inconsistent ntetra',1) ! CALL tetrahedra (nsym, s, time_reversal, t_rev, at, bg, nqx, 0, 0, 0, & nk1, nk2, nk3, nq, q, wk, ntetra, tetra) ! RETURN END SUBROUTINE gen_qpoints ! !--------------------------------------------------------------------- SUBROUTINE a2Fdos & (nat, nq, nr1, nr2, nr3, ibrav, at, bg, tau, alat, & nsc, nat_blk, at_blk, bg_blk, itau_blk, omega_blk, rws, nrws, & dos, Emin, DeltaE, ndos, ntetra, tetra, asr, q, freq ) !----------------------------------------------------------------------- ! USE kinds, ONLY : DP USE io_global, ONLY : ionode, ionode_id USE mp, ONLY : mp_bcast USE ifconstants USE constants, ONLY : pi, RY_TO_THZ ! IMPLICIT NONE ! INTEGER, INTENT(in) :: nat, nq, nr1, nr2, nr3, ibrav, ndos, ntetra, & tetra(4, ntetra) LOGICAL, INTENT(in) :: dos CHARACTER(LEN=*), INTENT(IN) :: asr REAL(DP), INTENT(in) :: freq(3*nat,nq), q(3,nq), at(3,3), bg(3,3), & tau(3,nat), alat, Emin, DeltaE ! INTEGER, INTENT(in) :: nsc, nat_blk, itau_blk, nrws REAL(DP), INTENT(in) :: rws(0:3,nrws), at_blk(3,3), bg_blk(3,3), omega_blk ! REAL(DP), ALLOCATABLE :: gamma(:,:), frcg(:,:,:,:,:,:,:) COMPLEX(DP), ALLOCATABLE :: gam(:,:,:,:), gam_blk(:,:,:,:), z(:,:) real(DP) :: lambda, dos_a2F(50), temp, dos_ee(10), dos_tot, & deg(10), fermi(10), E real(DP), parameter :: eps_w2 = 0.0000001d0 integer :: isig, ifn, n, m, na, nb, nc, nu, nmodes, & i,j,k, ngauss, jsig, p1, p2, p3, filea2F character(len=14) :: name real(DP), external :: dos_gam CHARACTER(LEN=6) :: int_to_char ! ! nmodes = 3*nat IF (ionode) THEN do isig=1,10 filea2F = 60 + isig write(name,"(A10,I2)") 'a2Fmatdyn.',filea2F open(filea2F, file=name, STATUS = 'unknown') READ(filea2F,*) deg(isig), fermi(isig), dos_ee(isig) enddo ENDIF call mp_bcast(deg, ionode_id) call mp_bcast(fermi, ionode_id) call mp_bcast(dos_ee, ionode_id) ! IF (ionode) THEN IF(dos) then open(400,file='lambda',status='unknown') write(400,*) write(400,*) ' Electron-phonon coupling constant, lambda ' write(400,*) ELSE open (20,file='gam.lines' ,status='unknown') write(20,*) write(20,*) ' Gamma lines for all modes [THz] ' write(20,*) write(6,*) write(6,*) ' Gamma lines for all modes [Rydberg] ' write(6,*) ENDIF ENDIF ! ALLOCATE ( frcg(nr1,nr2,nr3,3,3,nat,nat) ) ALLOCATE ( gamma(3*nat,nq), gam(3,3,nat,nat), gam_blk(3,3,nat_blk,nat_blk) ) ALLOCATE ( z(3*nat,3*nat) ) ! frcg(:,:,:,:,:,:,:) = 0.d0 DO isig = 1, 10 filea2F = 60 + isig CALL readfg ( filea2F, nr1, nr2, nr3, nat, frcg ) ! if ( asr /= 'no') then CALL set_asr (asr, nr1, nr2, nr3, frcg, zeu, nat_blk, ibrav, tau_blk) endif ! IF (ionode) open(300,file='dyna2F',status='old') ! do n = 1 ,nq gam(:,:,:,:) = (0.d0, 0.d0) IF (ionode) THEN read(300,*) do na=1,nmodes read(300,*) (z(na,m),m=1,nmodes) end do ! na ENDIF CALL mp_bcast(z, ionode_id) ! CALL setgam (q(1,n), gam, nat, at, bg, tau, itau_blk, nsc, alat, & gam_blk, nat_blk, at_blk,bg_blk,tau_blk, omega_blk, & frcg, nr1,nr2,nr3, rws, nrws) ! ! here multiply dyn*gam*dyn for gamma and divide by w2 for lambda at given q ! do nc = 1, nat do k =1, 3 p1 = (nc-1)*3+k nu = p1 gamma(nu,n) = 0.0d0 do i=1,3 do na=1,nat p2 = (na-1)*3+i do j=1,3 do nb=1,nat p3 = (nb-1)*3+j gamma(nu,n) = gamma(nu,n) + DBLE(conjg(z(p2,p1)) * & gam(i,j,na,nb) * z(p3,p1)) enddo ! nb enddo ! j enddo ! na enddo !i gamma(nu,n) = gamma(nu,n) * pi / 2.0d0 enddo ! k enddo !nc ! ! EndDo !nq all points in BZ IF (ionode) close(300) ! file with dyn vectors ! ! after we know gamma(q) and lambda(q) calculate DOS(omega) for spectrum a2F ! if(dos.and.ionode) then ! name='a2F.dos'//int_to_char(isig) ifn = 200 + isig open (ifn,file=TRIM(name),status='unknown',form='formatted') write(ifn,*) write(ifn,*) '# Eliashberg function a2F (per both spin)' write(ifn,*) '# frequencies in Rydberg ' write(ifn,*) '# DOS normalized to E in Rydberg: a2F_total, a2F(mode) ' write(ifn,*) ! ! correction for small frequencies ! do n = 1, nq do i = 1, nmodes if (freq(i,n).LE.eps_w2) then gamma(i,n) = 0.0d0 endif enddo enddo ! lambda = 0.0d0 do n= 1, ndos ! E = Emin + (n-1)*DeltaE + 0.5d0*DeltaE dos_tot = 0.0d0 do j=1,nmodes ! dos_a2F(j) = dos_gam(nmodes, nq, j, ntetra, tetra, & gamma, freq, E) dos_a2F(j) = dos_a2F(j) / dos_ee(isig) / 2.d0 / pi dos_tot = dos_tot + dos_a2F(j) ! enddo lambda = lambda + 2.d0 * dos_tot/E * DeltaE write (ifn, '(3X,2F12.6)') E, dos_tot write (ifn, '(6F16.8)') (dos_a2F(j),j=1,nmodes) enddo !ndos write(ifn,*) " lambda =",lambda,' Delta = ',DeltaE close (ifn) write(400,'(" Broadening ",F8.4," lambda ",F12.4," dos(Ef)",F8.4)') & deg(isig),lambda, dos_ee(isig) ! endif !dos ! ! OUTPUT ! if(.not.dos.and.ionode) then write(20,'(" Broadening ",F8.4)') deg(isig) write( 6,'(" Broadening ",F8.4)') deg(isig) do n=1, nq write(20,'(3x,i5)') n write( 6,'(3x,i5)') n write(20,'(9F8.4)') (gamma(i,n)*RY_TO_THZ,i=1,3*nat) write( 6,'(6F12.9)') (gamma(i,n),i=1,3*nat) end do endif ! ENDDO !isig ! DEALLOCATE (z, frcg, gamma, gam, gam_blk ) ! IF (ionode) THEN close(400) !lambda close(20) ENDIF ! ! RETURN END SUBROUTINE a2Fdos ! !----------------------------------------------------------------------- subroutine setgam (q, gam, nat, at,bg,tau,itau_blk,nsc,alat, & & gam_blk, nat_blk, at_blk,bg_blk,tau_blk,omega_blk, & & frcg, nr1,nr2,nr3, rws,nrws) !----------------------------------------------------------------------- ! compute the dynamical matrix (the analytic part only) ! USE kinds, ONLY : DP USE constants, ONLY : tpi implicit none ! ! I/O variables ! integer :: nr1, nr2, nr3, nat, nat_blk, & nsc, nrws, itau_blk(nat) real(DP) :: q(3), tau(3,nat), at(3,3), bg(3,3), alat, rws(0:3,nrws) real(DP) :: tau_blk(3,nat_blk), at_blk(3,3), bg_blk(3,3), omega_blk, & frcg(nr1,nr2,nr3,3,3,nat_blk,nat_blk) COMPLEX(DP) :: gam_blk(3,3,nat_blk,nat_blk) COMPLEX(DP) :: gam(3,3,nat,nat) ! ! local variables ! real(DP) :: arg complex(DP) :: cfac(nat) integer :: i,j,k, na,nb, na_blk, nb_blk, iq real(DP) :: qp(3), qbid(3,nsc) ! automatic array ! ! call q_gen(nsc,qbid,at_blk,bg_blk,at,bg) ! do iq=1,nsc ! do k=1,3 qp(k)= q(k) + qbid(k,iq) end do ! gam_blk(:,:,:,:) = (0.d0,0.d0) CALL frc_blk (gam_blk,qp,tau_blk,nat_blk, & nr1,nr2,nr3,frcg,at_blk,bg_blk,rws,nrws) ! do na=1,nat na_blk = itau_blk(na) do nb=1,nat nb_blk = itau_blk(nb) ! arg = tpi * ( qp(1) * ( (tau(1,na)-tau_blk(1,na_blk)) - & (tau(1,nb)-tau_blk(1,nb_blk)) ) + & qp(2) * ( (tau(2,na)-tau_blk(2,na_blk)) - & (tau(2,nb)-tau_blk(2,nb_blk)) ) + & qp(3) * ( (tau(3,na)-tau_blk(3,na_blk)) - & (tau(3,nb)-tau_blk(3,nb_blk)) ) ) ! cfac(nb) = CMPLX(cos(arg),sin(arg), kind=dp)/nsc ! end do ! nb do nb=1,nat do i=1,3 do j=1,3 nb_blk = itau_blk(nb) gam(i,j,na,nb) = gam(i,j,na,nb) + cfac(nb) * & gam_blk(i,j,na_blk,nb_blk) end do ! j end do ! i end do ! nb end do ! na ! end do ! iq ! return end subroutine setgam ! !-------------------------------------------------------------------- function dos_gam (nbndx, nq, jbnd, ntetra, tetra, gamma, et, ef) !-------------------------------------------------------------------- ! calculates weights with the tetrahedron method (Bloechl version) ! this subroutine is based on tweights.f90 belonging to PW ! it calculates a2F on the surface of given frequency <=> histogram ! Band index means the frequency mode here ! and "et" means the frequency(mode,q-point) ! USE kinds, ONLY: DP use parameters ! USE ifconstants, ONLY : gamma implicit none ! integer :: nq, nbndx, ntetra, tetra(4,ntetra), jbnd real(DP) :: et(nbndx,nq), gamma(nbndx,nq), func real(DP) :: ef real(DP) :: e1, e2, e3, e4, c1, c2, c3, c4, etetra(4) integer :: ik, ibnd, nt, nk, ns, i, ik1, ik2, ik3, ik4, itetra(4) real(DP) :: f12,f13,f14,f23,f24,f34, f21,f31,f41,f42,f32,f43 real(DP) :: P1,P2,P3,P4, G, o13, Y1,Y2,Y3,Y4, eps,vol, Tint real(DP) :: dos_gam Tint = 0.0d0 o13 = 1.0_dp/3.0_dp eps = 1.0d-14 vol = 1.0d0/ntetra P1 = 0.0_dp P2 = 0.0_dp P3 = 0.0_dp P4 = 0.0_dp do nt = 1, ntetra ibnd = jbnd ! ! etetra are the energies at the vertexes of the nt-th tetrahedron ! do i = 1, 4 etetra(i) = et(ibnd, tetra(i,nt)) enddo itetra(1) = 0 call hpsort (4,etetra,itetra) ! ! ...sort in ascending order: e1 < e2 < e3 < e4 ! e1 = etetra (1) e2 = etetra (2) e3 = etetra (3) e4 = etetra (4) ! ! kp1-kp4 are the irreducible k-points corresponding to e1-e4 ! ik1 = tetra(itetra(1),nt) ik2 = tetra(itetra(2),nt) ik3 = tetra(itetra(3),nt) ik4 = tetra(itetra(4),nt) Y1 = gamma(ibnd,ik1)/et(ibnd,ik1) Y2 = gamma(ibnd,ik2)/et(ibnd,ik2) Y3 = gamma(ibnd,ik3)/et(ibnd,ik3) Y4 = gamma(ibnd,ik4)/et(ibnd,ik4) IF ( e3 < ef .and. ef < e4) THEN f14 = (ef-e4)/(e1-e4) f24 = (ef-e4)/(e2-e4) f34 = (ef-e4)/(e3-e4) G = 3.0_dp * f14 * f24 * f34 / (e4-ef) P1 = f14 * o13 P2 = f24 * o13 P3 = f34 * o13 P4 = (3.0_dp - f14 - f24 - f34 ) * o13 ELSE IF ( e2 < ef .and. ef < e3 ) THEN f13 = (ef-e3)/(e1-e3) f31 = 1.0_dp - f13 f14 = (ef-e4)/(e1-e4) f41 = 1.0_dp-f14 f23 = (ef-e3)/(e2-e3) f32 = 1.0_dp - f23 f24 = (ef-e4)/(e2-e4) f42 = 1.0_dp - f24 G = 3.0_dp * (f23*f31 + f32*f24) P1 = f14 * o13 + f13*f31*f23 / G P2 = f23 * o13 + f24*f24*f32 / G P3 = f32 * o13 + f31*f31*f23 / G P4 = f41 * o13 + f42*f24*f32 / G G = G / (e4-e1) ELSE IF ( e1 < ef .and. ef < e2 ) THEN f12 = (ef-e2)/(e1-e2) f21 = 1.0_dp - f12 f13 = (ef-e3)/(e1-e3) f31 = 1.0_dp - f13 f14 = (ef-e4)/(e1-e4) f41 = 1.0_dp - f14 G = 3.0_dp * f21 * f31 * f41 / (ef-e1) P1 = o13 * (f12 + f13 + f14) P2 = o13 * f21 P3 = o13 * f31 P4 = o13 * f41 ELSE G = 0.0_dp END IF Tint = Tint + G * (Y1*P1 + Y2*P2 + Y3*P3 + Y4*P4) * vol enddo ! ntetra dos_gam = Tint !2 because DOS_ee is per 1 spin return end function dos_gam ! ! !----------------------------------------------------------------------- subroutine readfg ( ifn, nr1, nr2, nr3, nat, frcg ) !----------------------------------------------------------------------- ! USE kinds, ONLY : DP USE io_global, ONLY : ionode, ionode_id, stdout USE mp, ONLY : mp_bcast implicit none ! I/O variable integer, intent(in) :: nr1,nr2,nr3, nat real(DP), intent(out) :: frcg(nr1,nr2,nr3,3,3,nat,nat) ! local variables integer i, j, na, nb, m1,m2,m3, ifn integer ibid, jbid, nabid, nbbid, m1bid,m2bid,m3bid ! ! IF (ionode) READ (ifn,*) m1, m2, m3 CALL mp_bcast(m1, ionode_id) CALL mp_bcast(m2, ionode_id) CALL mp_bcast(m3, ionode_id) if ( m1 /= nr1 .or. m2 /= nr2 .or. m3 /= nr3) & call errore('readfg','inconsistent nr1, nr2, nr3 read',1) do i=1,3 do j=1,3 do na=1,nat do nb=1,nat IF (ionode) read (ifn,*) ibid, jbid, nabid, nbbid CALL mp_bcast(ibid, ionode_id) CALL mp_bcast(jbid, ionode_id) CALL mp_bcast(nabid, ionode_id) CALL mp_bcast(nbbid, ionode_id) if(i.ne.ibid.or.j.ne.jbid.or.na.ne.nabid.or.nb.ne.nbbid) then write(stdout,*) i,j,na,nb,' <> ', ibid, jbid, nabid, nbbid call errore ('readfG','error in reading',1) else IF (ionode) read (ifn,*) (((m1bid, m2bid, m3bid, & frcg(m1,m2,m3,i,j,na,nb), & m1=1,nr1),m2=1,nr2),m3=1,nr3) endif CALL mp_bcast(frcg(:,:,:,i,j,na,nb), ionode_id) end do end do end do end do ! IF (ionode) close(ifn) ! return end subroutine readfg ! ! SUBROUTINE find_representations_mode_q ( nat, ntyp, xq, w2, u, tau, ityp, & amass, name_rap_mode, num_rap_mode, nspin_mag ) USE kinds, ONLY : DP USE cell_base, ONLY : at, bg USE symm_base, ONLY : find_sym, s, sr, ftau, irt, nsym, & nrot, t_rev, time_reversal, sname, copy_sym, & s_axis_to_cart IMPLICIT NONE INTEGER, INTENT(IN) :: nat, ntyp, nspin_mag REAL(DP), INTENT(IN) :: xq(3), amass(ntyp), tau(3,nat) REAL(DP), INTENT(IN) :: w2(3*nat) INTEGER, INTENT(IN) :: ityp(nat) COMPLEX(DP), INTENT(IN) :: u(3*nat,3*nat) CHARACTER(15), INTENT(OUT) :: name_rap_mode(3*nat) INTEGER, INTENT(OUT) :: num_rap_mode(3*nat) REAL(DP) :: gi (3, 48), gimq (3), sr_is(3,3,48), rtau(3,48,nat) INTEGER :: irotmq, nsymq, nsym_is, isym, i LOGICAL :: minus_q, search_sym, sym(48), magnetic_sym ! ! find the small group of q ! IF (.NOT.time_reversal) minus_q=.FALSE. sym(1:nsym)=.true. call smallg_q (xq, 0, at, bg, nsym, s, ftau, sym, minus_q) nsymq=copy_sym(nsym,sym ) call s_axis_to_cart () CALL set_giq (xq,s,nsymq,nsym,irotmq,minus_q,gi,gimq) ! ! if the small group of q is non symmorphic, ! search the symmetries only if there are no G such that Sq -> q+G ! search_sym=.TRUE. IF ( ANY ( ftau(:,1:nsymq) /= 0 ) ) THEN DO isym=1,nsymq search_sym=( search_sym.and.(abs(gi(1,isym))<1.d-8).and. & (abs(gi(2,isym))<1.d-8).and. & (abs(gi(3,isym))<1.d-8) ) END DO END IF ! ! Set the representations tables of the small group of q and ! find the mode symmetry ! IF (search_sym) THEN magnetic_sym=(nspin_mag==4) CALL prepare_sym_analysis(nsymq,sr,t_rev,magnetic_sym) sym (1:nsym) = .TRUE. CALL sgam_ph_new (at, bg, nsym, s, irt, tau, rtau, nat) CALL find_mode_sym (u, w2, at, bg, tau, nat, nsymq, sr, irt, xq, rtau, & amass, ntyp, ityp, 1, .FALSE., .FALSE., & nspin_mag, name_rap_mode, num_rap_mode) ENDIF RETURN END SUBROUTINE find_representations_mode_q PHonon/PH/polariz.f900000644000700200004540000000664312053145632013577 0ustar marsamoscm! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine polariz ( iw ) !----------------------------------------------------------------------- ! ! calculates the frequency dependent polarizability ! USE io_global, ONLY : stdout USE io_files, ONLY : iunigk USE constants, ONLY : fpi USE cell_base, ONLY : at, bg, omega USE klist, ONLY : wk USE symme, ONLY : symmatrix, crys_to_cart USE wvfct, ONLY : npw, npwx, igk USE kinds, ONLY : DP USE efield_mod, ONLY : epsilon USE control_ph, ONLY : nbnd_occ USE units_ph, ONLY : lrdwf, iudwf, lrebar, iuebar USE eqv, ONLY : dpsi, dvpsi USE qpoint, ONLY : nksq USE cell_base, ONLY : omega USE mp_global, ONLY : inter_pool_comm, intra_pool_comm USE mp, ONLY : mp_sum ! IMPLICIT NONE ! ! I/O variables ! real(kind=DP) :: iw ! ! local variables ! integer :: ibnd, ipol, jpol, nrec, ik ! counter on polarizations ! counter on records ! counter on k points real(kind=DP) :: w, weight complex(kind=DP), EXTERNAL :: zdotc call start_clock ('polariz') epsilon(:,:) = 0.d0 if (nksq > 1) rewind (unit = iunigk) do ik = 1, nksq if (nksq > 1) read (iunigk) npw, igk weight = wk (ik) w = fpi * weight / omega do ipol = 1, 3 nrec = (ipol - 1) * nksq + ik call davcio (dvpsi, lrebar, iuebar, nrec, - 1) do jpol = 1, 3 nrec = (jpol - 1) * nksq + ik call davcio (dpsi, lrdwf, iudwf, nrec, - 1) do ibnd = 1, nbnd_occ (ik) ! ! this is the real part of ! epsilon(ipol,jpol)=epsilon(ipol,jpol)-4.d0*w*REAL( & zdotc (npw, dvpsi (1, ibnd), 1, dpsi (1, ibnd), 1) ) enddo enddo enddo enddo #ifdef __MPI call mp_sum ( epsilon, intra_pool_comm ) call mp_sum ( epsilon, inter_pool_comm ) #endif ! ! symmetrize ! ! WRITE( stdout,'(/,10x,"Unsymmetrized in crystal axis ",/)') ! WRITE( stdout,'(10x,"(",3f15.5," )")') ((epsilon(ipol,jpol), ! + ipol=1,3),jpol=1,3) call crys_to_cart ( epsilon ) call symmatrix ( epsilon ) ! ! pass to cartesian axis ! ! WRITE( stdout,'(/,10x,"Symmetrized in cartesian axis ",/)') ! WRITE( stdout,'(10x,"(",3f15.5," )")') ((epsilon(ipol,jpol), ! + ipol=1,3),jpol=1,3) ! ! add the diagonal part ! do ipol = 1, 3 epsilon (ipol, ipol) = epsilon (ipol, ipol) + 1.d0 enddo ! ! compute the polarization ! do ipol = 1, 3 do jpol = 1, 3 if ( epsilon (ipol, jpol) .gt. 1.d-4 ) & epsilon (ipol, jpol) = (3.d0*omega/fpi) * ( epsilon (ipol, jpol) - 1.d0 ) / & ( epsilon (ipol, jpol) + 2.d0 ) enddo enddo ! ! and print the result ! WRITE( stdout, '(/,10x,"Polarizability in cartesian axis at frequency ",f5.2,/)') iw WRITE( stdout, '(10x,"(",3f18.9," )")') ((epsilon(ipol,jpol), ipol=1,3), jpol=1,3) call stop_clock ('polariz') return end subroutine polariz PHonon/PH/set_irr_nosym.f900000644000700200004540000000255712053145632015013 0ustar marsamoscm! ! Copyright (C) 2001-2012 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !--------------------------------------------------------------------- subroutine set_irr_nosym_new (u, npert, nirr) !--------------------------------------------------------------------- ! ! This routine substitutes set_irr when there are no symmetries. ! The irreducible representations are all one dimensional and ! we set them to the displacement of a single atom in one direction ! USE kinds, only : DP USE ions_base, ONLY : nat USE modes, ONLY : num_rap_mode, name_rap_mode USE control_ph, ONLY : search_sym IMPLICIT NONE ! INTEGER, INTENT(OUT) :: npert (3 * nat), nirr ! output: the dimension of each representation ! output: the number of representation COMPLEX(DP), INTENT(OUT) :: u( 3 * nat, 3 * nat ) ! integer :: imode, irr ! counter on modes ! counter on representations ! ! nirr = 3 * nat npert = 1 u = (0.d0, 0.d0) do imode = 1, 3 * nat u (imode, imode) = (1.d0, 0.d0) enddo IF (search_sym) THEN DO imode = 1, 3 * nat num_rap_mode(imode)=1 name_rap_mode(imode)='A' END DO ENDIF return end subroutine set_irr_nosym_new PHonon/PH/check_restart_recover.f900000644000700200004540000000151612053145632016457 0ustar marsamoscm! ! Copyright (C) 2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! SUBROUTINE check_restart_recover(exst_recover, exst_restart) USE io_files, ONLY : seqopn IMPLICIT NONE INTEGER :: iunrec, iunres LOGICAL :: exst_recover, exst_restart iunrec = 99 iunres = 98 CALL seqopn (iunrec, 'recover', 'unformatted', exst_recover) CALL seqopn( iunres, 'restart', 'UNFORMATTED', exst_restart ) IF (exst_recover) THEN close (unit = iunrec, status = 'keep') ELSE close (unit = iunrec, status = 'delete') ENDIF IF (exst_restart) THEN close (unit = iunres, status = 'keep') ELSE close (unit = iunres, status = 'delete') ENDIF RETURN END SUBROUTINE check_restart_recover PHonon/examples/0000755000700200004540000000000012053440276013077 5ustar marsamoscmPHonon/examples/clean_all0000755000700200004540000000005512053145633014736 0ustar marsamoscm#!/bin/bash \rm -rf */results* >& /dev/null PHonon/examples/example07/0000755000700200004540000000000012053440301014666 5ustar marsamoscmPHonon/examples/example07/reference/0000755000700200004540000000000012053440303016626 5ustar marsamoscmPHonon/examples/example07/reference/ni.phG.out0000644000700200004540000003253112053145633020516 0ustar marsamoscm Program PHONON v.4.1a starts ... Today is 10Jul2009 at 17:31:47 Parallel version (MPI) Number of processors in use: 1 Ultrasoft (Vanderbilt) Pseudopotentials file Ni.pbe-nd-rrkjus.UPF: wavefunction(s) 4S renormalized Planes per process (thick) : nr3 = 27 npp = 27 ncplane = 729 Planes per process (smooth): nr3s= 15 npps= 15 ncplanes= 225 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 27 451 6423 15 163 1411 61 331 Check: negative/imaginary core charge= -0.000020 0.000000 it, count: 1 0 0 1.000000 2.000000 3.000000 Fixed quantization axis for GGA: 0.000000 1.000000 0.000000 it, count: 1 0 0 1.000000 2.000000 3.000000 bravais-lattice index = 2 lattice parameter (a_0) = 6.6500 a.u. unit-cell volume = 73.5199 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 27.0000 Ry charge density cut-off = 300.0000 Ry convergence threshold = 1.0E-16 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PW PBE PBE (1434) Noncollinear calculation without spin-orbit celldm(1)= 6.65000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Ni 58.6934 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 16 Sym.Ops. (no q -> -q+G ) G cutoff = 336.0507 ( 6423 G-vectors) FFT grid: ( 27, 27, 27) G cutoff = 120.9783 ( 1411 G-vectors) smooth grid: ( 15, 15, 15) number of k points= 20 gaussian broad. (Ry)= 0.0200 ngauss = 1 cart. coord. in units 2pi/a_0 k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500 k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0625000 k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0625000 k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0625000 k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0312500 k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0625000 k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0625000 k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0312500 k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500 k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0625000 k( 11) = ( 0.3750000 -0.1250000 -0.3750000), wk = 0.0312500 k( 12) = ( -0.3750000 0.6250000 0.3750000), wk = 0.0312500 k( 13) = ( -0.1250000 0.3750000 0.1250000), wk = 0.0312500 k( 14) = ( 0.6250000 0.1250000 -0.1250000), wk = 0.0625000 k( 15) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0625000 k( 16) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.0625000 k( 17) = ( 0.1250000 0.6250000 0.3750000), wk = 0.0625000 k( 18) = ( 0.6250000 0.3750000 0.1250000), wk = 0.0625000 k( 19) = ( -0.8750000 0.1250000 -0.1250000), wk = 0.0625000 k( 20) = ( -0.3750000 1.1250000 0.3750000), wk = 0.0312500 PseudoPot. # 1 for Ni read from file Ni.pbe-nd-rrkjus.UPF Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1203 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients Atomic displacements: There are 2 irreducible representations Representation 1 2 modes -E_u X_5' M_5' To be done Representation 2 1 modes -A_2u X_4' M_4' To be done PHONON : 4.14s CPU time, 4.19s wall time Alpha used in Ewald sum = 2.8000 it, count: 1 0 0 1.000000 2.000000 3.000000 Representation # 1 modes # 1 2 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.8078E-27 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = -0.4039E-27 0.0000E+00 iter # 1 total cpu time : 7.2 secs av.it.: 3.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.714E-06 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 2 total cpu time : 10.0 secs av.it.: 8.4 thresh= 0.845E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.318E-08 Pert. # 1: Fermi energy shift (Ry) = -0.4039E-27 -0.8272E-24 Pert. # 2: Fermi energy shift (Ry) = 0.0000E+00 0.1241E-23 iter # 3 total cpu time : 12.7 secs av.it.: 7.5 thresh= 0.564E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.295E-09 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = 0.0000E+00 0.1034E-24 iter # 4 total cpu time : 15.3 secs av.it.: 7.5 thresh= 0.172E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.448E-12 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 5 total cpu time : 18.1 secs av.it.: 8.0 thresh= 0.669E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.568E-14 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 6 total cpu time : 20.9 secs av.it.: 8.3 thresh= 0.754E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.353E-15 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = 0.2019E-27 0.8078E-27 iter # 7 total cpu time : 23.8 secs av.it.: 8.4 thresh= 0.188E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.344E-17 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 3 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 1 total cpu time : 25.2 secs av.it.: 3.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.286E-05 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 2 total cpu time : 26.5 secs av.it.: 7.3 thresh= 0.169E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.127E-07 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 3 total cpu time : 27.7 secs av.it.: 6.7 thresh= 0.113E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.118E-08 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 4 total cpu time : 29.0 secs av.it.: 6.5 thresh= 0.343E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.180E-11 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 5 total cpu time : 30.3 secs av.it.: 7.0 thresh= 0.134E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.228E-13 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 6 total cpu time : 31.6 secs av.it.: 7.2 thresh= 0.151E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.141E-14 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 7 total cpu time : 32.9 secs av.it.: 7.5 thresh= 0.376E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.138E-16 End of self-consistent calculation Convergence has been achieved Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** omega( 1) = -0.391825 [THz] = -13.069976 [cm-1] omega( 2) = -0.391825 [THz] = -13.069976 [cm-1] omega( 3) = -0.391820 [THz] = -13.069795 [cm-1] ************************************************************************** Mode symmetry, D_4h(4/mmm) [C_4h (4/m) ] magnetic point group: omega( 1 - 3) = -13.1 [cm-1] --> A_2u X_4' M_4' I omega( 1 - 3) = -13.1 [cm-1] --> E_u X_5' M_5' I ************************************************************************** PWSCF : 31.30s CPU Called by init_run: Called by electrons: v_of_rho : 0.07s CPU newd : 0.04s CPU Called by c_bands: init_us_2 : 0.06s CPU ( 420 calls, 0.000 s avg) Called by *egterg: s_psi : 0.95s CPU ( 7710 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.48s CPU ( 3645 calls, 0.000 s avg) General routines calbec : 0.94s CPU ( 8670 calls, 0.000 s avg) cft3s : 15.15s CPU ( 179352 calls, 0.000 s avg) interpolate : 0.01s CPU ( 4 calls, 0.002 s avg) davcio : 0.01s CPU ( 1930 calls, 0.000 s avg) Parallel routines PHONON : 33.08s CPU time, 35.31s wall time INITIALIZATION: phq_setup : 0.37s CPU phq_init : 1.97s CPU phq_init : 1.97s CPU set_drhoc : 0.94s CPU ( 3 calls, 0.315 s avg) init_vloc : 0.00s CPU init_us_1 : 1.07s CPU newd : 0.04s CPU dvanqq : 0.34s CPU drho : 1.17s CPU DYNAMICAL MATRIX: dynmat0 : 0.86s CPU phqscf : 28.08s CPU dynmatrix : 0.00s CPU phqscf : 28.08s CPU solve_linter : 27.98s CPU ( 2 calls, 13.991 s avg) drhodv : 0.09s CPU ( 2 calls, 0.046 s avg) dynmat0 : 0.86s CPU dynmat_us : 0.15s CPU d2ionq : 0.00s CPU dynmatcc : 0.71s CPU dynmat_us : 0.15s CPU addusdynmat : 0.00s CPU phqscf : 28.08s CPU solve_linter : 27.98s CPU ( 2 calls, 13.991 s avg) solve_linter : 27.98s CPU ( 2 calls, 13.991 s avg) dvqpsi_us : 0.54s CPU ( 60 calls, 0.009 s avg) ortho : 0.29s CPU ( 420 calls, 0.001 s avg) cgsolve : 17.57s CPU ( 420 calls, 0.042 s avg) incdrhoscf : 1.88s CPU ( 420 calls, 0.004 s avg) addusddens : 1.00s CPU ( 16 calls, 0.063 s avg) vpsifft : 1.49s CPU ( 360 calls, 0.004 s avg) dv_of_drho : 1.80s CPU ( 21 calls, 0.086 s avg) mix_pot : 0.24s CPU ( 14 calls, 0.017 s avg) ef_shift : 0.06s CPU ( 16 calls, 0.004 s avg) localdos : 0.32s CPU ( 2 calls, 0.158 s avg) psymdvscf : 0.29s CPU ( 14 calls, 0.021 s avg) newdq : 0.96s CPU ( 14 calls, 0.068 s avg) adddvscf : 0.12s CPU ( 360 calls, 0.000 s avg) drhodvus : 0.01s CPU ( 2 calls, 0.003 s avg) dvqpsi_us : 0.54s CPU ( 60 calls, 0.009 s avg) dvqpsi_us_on : 0.15s CPU ( 60 calls, 0.003 s avg) cgsolve : 17.57s CPU ( 420 calls, 0.042 s avg) ch_psi : 17.25s CPU ( 3645 calls, 0.005 s avg) ch_psi : 17.25s CPU ( 3645 calls, 0.005 s avg) h_psiq : 15.70s CPU ( 3645 calls, 0.004 s avg) last : 1.49s CPU ( 3645 calls, 0.000 s avg) h_psiq : 15.70s CPU ( 3645 calls, 0.004 s avg) firstfft : 6.89s CPU ( 34259 calls, 0.000 s avg) secondfft : 6.35s CPU ( 34259 calls, 0.000 s avg) add_vuspsi : 0.48s CPU ( 3645 calls, 0.000 s avg) incdrhoscf : 1.88s CPU ( 420 calls, 0.004 s avg) drhodvus : 0.01s CPU ( 2 calls, 0.003 s avg) General routines calbec : 0.94s CPU ( 8670 calls, 0.000 s avg) cft3s : 15.15s CPU ( 179352 calls, 0.000 s avg) cinterpolate : 0.27s CPU ( 188 calls, 0.001 s avg) davcio : 0.01s CPU ( 1930 calls, 0.000 s avg) write_rec : 0.05s CPU ( 16 calls, 0.003 s avg) PHonon/examples/example07/reference/ni_so.scf.out0000644000700200004540000006272312053145633021262 0ustar marsamoscm Program PWSCF v.4.1a starts ... Today is 10Jul2009 at 17:33:36 Parallel version (MPI) Number of processors in use: 1 For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW Current dimensions of program pwscf are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Waiting for input... Fixed quantization axis for GGA: 1.000000 0.000000 0.000000 Subspace diagonalization in iterative solution of the eigenvalue problem: Too few procs for parallel algorithm we need at least 4 procs per pool a serial algorithm will be used Planes per process (thick) : nr3 = 27 npp = 27 ncplane = 729 Planes per process (smooth): nr3s= 15 npps= 15 ncplanes= 225 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 27 451 6423 15 163 1411 61 331 Generating pointlists ... new r_m : 0.2917 bravais-lattice index = 2 lattice parameter (a_0) = 6.6500 a.u. unit-cell volume = 73.5199 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 27.0000 Ry charge density cutoff = 300.0000 Ry convergence threshold = 1.0E-12 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBX PBC (1434) Noncollinear calculation with spin-orbit celldm(1)= 6.650000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Ni read from file Ni.rel-pbe-nd-rrkjus.UPF Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1195 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ni 10.00 58.69340 Ni( 1.00) 16 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 20 gaussian broad. (Ry)= 0.0200 ngauss = 1 cart. coord. in units 2pi/a_0 k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500 k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0625000 k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0625000 k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0625000 k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0625000 k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0625000 k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0625000 k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0625000 k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500 k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0625000 k( 11) = ( -0.1250000 -0.3750000 0.3750000), wk = 0.0312500 k( 12) = ( 0.6250000 0.3750000 -0.3750000), wk = 0.0312500 k( 13) = ( 0.3750000 0.1250000 -0.1250000), wk = 0.0312500 k( 14) = ( 0.6250000 0.1250000 -0.1250000), wk = 0.0312500 k( 15) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0625000 k( 16) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.0625000 k( 17) = ( 0.1250000 0.6250000 0.3750000), wk = 0.0625000 k( 18) = ( 0.6250000 0.3750000 0.1250000), wk = 0.0625000 k( 19) = ( -0.8750000 0.1250000 -0.1250000), wk = 0.0312500 k( 20) = ( 1.1250000 0.3750000 -0.3750000), wk = 0.0312500 G cutoff = 336.0507 ( 6423 G-vectors) FFT grid: ( 27, 27, 27) G cutoff = 120.9783 ( 1411 G-vectors) smooth grid: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 358, 18) NL pseudopotentials 0.09 Mb ( 179, 34) Each V/rho on FFT grid 0.30 Mb ( 19683) Each G-vector array 0.05 Mb ( 6423) G-vector shells 0.00 Mb ( 115) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.39 Mb ( 358, 72) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.02 Mb ( 34, 2, 18) Arrays for rho mixing 2.40 Mb ( 19683, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 9.99954, renormalised to 10.00000 it, count: 1 0 0 1.000000 2.000000 3.000000 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 8.914207 magnetization : 4.457103 0.000000 0.000000 magnetization/charge: 0.500000 0.000000 0.000000 polar coord.: r, theta, phi [deg] : 4.457103 90.000000 0.000000 ============================================================================== Starting wfc are 12 atomic + 6 random wfc total cpu time spent up to now is 2.52 secs per-process dynamical memory: 19.4 Mb Self-consistent Calculation iteration # 1 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.4 it, count: 1 0 0 1.000000 2.000000 3.000000 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 8.524829 magnetization : 2.472442 0.000000 0.000000 magnetization/charge: 0.290028 0.000000 0.000000 polar coord.: r, theta, phi [deg] : 2.472442 90.000000 0.000000 ============================================================================== total cpu time spent up to now is 4.28 secs total energy = -90.41700749 Ry Harris-Foulkes estimate = -90.58665964 Ry estimated scf accuracy < 0.60337032 Ry total magnetization = 1.62 0.00 0.00 Bohr mag/cell absolute magnetization = 1.63 Bohr mag/cell iteration # 2 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.03E-03, avg # of iterations = 2.0 it, count: 1 0 0 1.000000 2.000000 3.000000 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 8.727714 magnetization : 1.914406 0.000000 0.000000 magnetization/charge: 0.219348 0.000000 0.000000 polar coord.: r, theta, phi [deg] : 1.914406 90.000000 0.000000 ============================================================================== total cpu time spent up to now is 5.69 secs total energy = -90.54628337 Ry Harris-Foulkes estimate = -90.84925075 Ry estimated scf accuracy < 0.82501173 Ry total magnetization = 0.69 0.00 0.00 Bohr mag/cell absolute magnetization = 0.74 Bohr mag/cell iteration # 3 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.03E-03, avg # of iterations = 1.1 it, count: 1 0 0 1.000000 2.000000 3.000000 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 8.735981 magnetization : 0.625160 0.000000 0.000000 magnetization/charge: 0.071562 0.000000 0.000000 polar coord.: r, theta, phi [deg] : 0.625160 90.000000 0.000000 ============================================================================== total cpu time spent up to now is 6.95 secs total energy = -90.68988027 Ry Harris-Foulkes estimate = -90.67048691 Ry estimated scf accuracy < 0.02632144 Ry total magnetization = 0.83 0.00 0.00 Bohr mag/cell absolute magnetization = 0.98 Bohr mag/cell iteration # 4 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-04, avg # of iterations = 1.4 it, count: 1 0 0 1.000000 2.000000 3.000000 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 8.734344 magnetization : 0.751209 0.000000 0.000000 magnetization/charge: 0.086006 0.000000 0.000000 polar coord.: r, theta, phi [deg] : 0.751209 90.000000 0.000000 ============================================================================== total cpu time spent up to now is 8.24 secs total energy = -90.69738241 Ry Harris-Foulkes estimate = -90.69722485 Ry estimated scf accuracy < 0.00103592 Ry total magnetization = 0.69 0.00 0.00 Bohr mag/cell absolute magnetization = 0.81 Bohr mag/cell iteration # 5 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-05, avg # of iterations = 3.4 it, count: 1 0 0 1.000000 2.000000 3.000000 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 8.739350 magnetization : 0.719234 0.000000 0.000000 magnetization/charge: 0.082298 0.000000 0.000000 polar coord.: r, theta, phi [deg] : 0.719234 90.000000 0.000000 ============================================================================== total cpu time spent up to now is 9.65 secs total energy = -90.69765933 Ry Harris-Foulkes estimate = -90.69766370 Ry estimated scf accuracy < 0.00009722 Ry total magnetization = 0.69 0.00 0.00 Bohr mag/cell absolute magnetization = 0.79 Bohr mag/cell iteration # 6 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.72E-07, avg # of iterations = 2.0 it, count: 1 0 0 1.000000 2.000000 3.000000 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 8.738353 magnetization : 0.724867 0.000000 0.000000 magnetization/charge: 0.082952 0.000000 0.000000 polar coord.: r, theta, phi [deg] : 0.724867 90.000000 0.000000 ============================================================================== total cpu time spent up to now is 11.01 secs total energy = -90.69769881 Ry Harris-Foulkes estimate = -90.69769551 Ry estimated scf accuracy < 0.00001344 Ry total magnetization = 0.69 0.00 0.00 Bohr mag/cell absolute magnetization = 0.78 Bohr mag/cell iteration # 7 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-07, avg # of iterations = 1.2 it, count: 1 0 0 1.000000 2.000000 3.000000 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 8.738096 magnetization : 0.728712 0.000000 0.000000 magnetization/charge: 0.083395 0.000000 0.000000 polar coord.: r, theta, phi [deg] : 0.728712 90.000000 0.000000 ============================================================================== total cpu time spent up to now is 12.28 secs total energy = -90.69770003 Ry Harris-Foulkes estimate = -90.69769901 Ry estimated scf accuracy < 0.00000230 Ry total magnetization = 0.69 0.00 0.00 Bohr mag/cell absolute magnetization = 0.78 Bohr mag/cell iteration # 8 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-08, avg # of iterations = 1.9 it, count: 1 0 0 1.000000 2.000000 3.000000 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 8.738091 magnetization : 0.729342 0.000000 0.000000 magnetization/charge: 0.083467 0.000000 0.000000 polar coord.: r, theta, phi [deg] : 0.729342 90.000000 0.000000 ============================================================================== total cpu time spent up to now is 13.59 secs total energy = -90.69770142 Ry Harris-Foulkes estimate = -90.69770133 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 0.69 0.00 0.00 Bohr mag/cell absolute magnetization = 0.78 Bohr mag/cell iteration # 9 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-10, avg # of iterations = 2.3 it, count: 1 0 0 1.000000 2.000000 3.000000 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 8.738094 magnetization : 0.729315 0.000000 0.000000 magnetization/charge: 0.083464 0.000000 0.000000 polar coord.: r, theta, phi [deg] : 0.729315 90.000000 0.000000 ============================================================================== total cpu time spent up to now is 14.97 secs total energy = -90.69770159 Ry Harris-Foulkes estimate = -90.69770158 Ry estimated scf accuracy < 1.6E-10 Ry total magnetization = 0.69 0.00 0.00 Bohr mag/cell absolute magnetization = 0.78 Bohr mag/cell iteration # 10 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-12, avg # of iterations = 2.3 it, count: 1 0 0 1.000000 2.000000 3.000000 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 8.738095 magnetization : 0.729300 0.000000 0.000000 magnetization/charge: 0.083462 0.000000 0.000000 polar coord.: r, theta, phi [deg] : 0.729300 90.000000 0.000000 ============================================================================== total cpu time spent up to now is 16.43 secs total energy = -90.69770167 Ry Harris-Foulkes estimate = -90.69770167 Ry estimated scf accuracy < 8.4E-11 Ry total magnetization = 0.69 0.00 0.00 Bohr mag/cell absolute magnetization = 0.78 Bohr mag/cell iteration # 11 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.36E-13, avg # of iterations = 1.9 it, count: 1 0 0 1.000000 2.000000 3.000000 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 8.738097 magnetization : 0.729299 0.000000 0.000000 magnetization/charge: 0.083462 0.000000 0.000000 polar coord.: r, theta, phi [deg] : 0.729299 90.000000 0.000000 ============================================================================== total cpu time spent up to now is 17.76 secs total energy = -90.69770167 Ry Harris-Foulkes estimate = -90.69770167 Ry estimated scf accuracy < 1.6E-11 Ry total magnetization = 0.69 0.00 0.00 Bohr mag/cell absolute magnetization = 0.78 Bohr mag/cell iteration # 12 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-13, avg # of iterations = 2.0 it, count: 1 0 0 1.000000 2.000000 3.000000 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 8.738097 magnetization : 0.729297 0.000000 0.000000 magnetization/charge: 0.083462 0.000000 0.000000 polar coord.: r, theta, phi [deg] : 0.729297 90.000000 0.000000 ============================================================================== total cpu time spent up to now is 19.11 secs End of self-consistent calculation k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev): 5.8323 5.8729 11.5982 11.8247 11.8946 12.4177 12.6612 12.7476 12.9094 12.9418 13.5967 13.6200 35.2134 35.2379 38.9927 39.1152 41.0034 41.0254 k =-0.3750 0.3750-0.1250 ( 171 PWs) bands (ev): 8.5814 8.6280 11.2753 11.8474 11.9784 12.1582 12.5833 12.8003 12.9379 13.5830 13.7286 14.4999 27.1135 27.2800 32.6486 32.7158 39.6127 39.6736 k = 0.3750-0.3750 0.6250 ( 172 PWs) bands (ev): 9.6835 10.1793 11.5342 11.9965 12.1409 12.2292 12.7435 12.8073 13.5962 14.4650 15.5043 15.8936 20.5193 20.9038 33.7437 33.7518 36.0312 36.1014 k = 0.1250-0.1250 0.3750 ( 169 PWs) bands (ev): 7.3413 7.3666 11.2034 11.9714 12.0394 12.1829 12.7044 12.8448 13.0269 13.1833 13.4940 13.9257 31.2736 31.3753 36.2547 36.3334 36.7629 36.8199 k =-0.1250 0.6250 0.1250 ( 178 PWs) bands (ev): 9.3951 9.5451 10.6079 11.3310 12.0688 12.6597 12.7891 13.5004 13.5840 13.8257 14.3261 14.5245 28.1627 28.2800 31.5040 31.5738 32.3433 32.3982 k = 0.6250-0.1250 0.8750 ( 179 PWs) bands (ev): 10.4044 10.6647 10.8803 11.3124 11.6548 12.3334 12.9546 13.5577 13.6511 14.5059 19.0542 19.3254 22.3394 22.5392 26.0191 26.1741 28.3202 28.4164 k = 0.3750 0.1250 0.6250 ( 174 PWs) bands (ev): 10.0297 10.3509 11.0778 11.4490 11.6720 12.1385 12.5390 13.2327 13.2995 14.1288 15.3390 15.9197 24.1053 24.3122 29.7610 29.8515 32.9031 32.9746 k =-0.1250-0.8750 0.1250 ( 176 PWs) bands (ev): 9.7937 10.1911 10.2093 10.8862 12.8998 13.3326 13.6226 13.6923 14.1141 14.5808 16.8017 17.0436 24.9881 25.1852 26.3846 26.4794 30.0972 30.1144 k =-0.3750 0.3750 0.3750 ( 174 PWs) bands (ev): 9.0595 9.3334 11.7983 11.8983 12.3472 12.5510 12.6464 12.6732 13.3572 13.4110 14.2020 14.2515 23.0170 23.2907 36.9062 37.0619 39.1987 39.2491 k = 0.3750-0.3750 1.1250 ( 176 PWs) bands (ev): 10.3886 10.9612 11.0351 11.4995 11.5970 12.2623 12.5476 13.2341 13.3268 14.2139 17.7735 18.1098 21.2530 21.5428 27.2453 27.3741 34.3382 34.4027 k =-0.1250-0.3750 0.3750 ( 171 PWs) bands (ev): 8.5813 8.6281 11.2756 11.8482 11.9781 12.1578 12.5816 12.7942 12.9456 13.5897 13.7211 14.5003 27.1135 27.2801 32.6487 32.7157 39.6132 39.6730 k = 0.6250 0.3750-0.3750 ( 172 PWs) bands (ev): 9.6833 10.1795 11.5371 11.9745 12.1583 12.2407 12.7079 12.8333 13.5960 14.4649 15.5051 15.8932 20.5191 20.9038 33.7439 33.7517 36.0315 36.1012 k = 0.3750 0.1250-0.1250 ( 169 PWs) bands (ev): 7.3413 7.3665 11.2027 11.9741 12.0391 12.1833 12.6878 12.8719 13.0153 13.1782 13.4993 13.9245 31.2735 31.3754 36.2549 36.3331 36.7632 36.8197 k = 0.6250 0.1250-0.1250 ( 178 PWs) bands (ev): 9.3952 9.5451 10.6071 11.3319 12.0705 12.6489 12.7994 13.4883 13.6000 13.8173 14.3338 14.5201 28.1626 28.2801 31.5045 31.5735 32.3436 32.3979 k =-0.1250 0.8750 0.6250 ( 179 PWs) bands (ev): 10.4047 10.6650 10.8795 11.3120 11.6558 12.3339 12.9530 13.5516 13.6575 14.5059 19.0547 19.3251 22.3393 22.5393 26.0192 26.1742 28.3206 28.4161 k = 0.8750 0.6250-0.1250 ( 179 PWs) bands (ev): 10.4044 10.6647 10.8810 11.3111 11.6548 12.3356 12.9521 13.5539 13.6557 14.5059 19.0546 19.3250 22.3395 22.5392 26.0189 26.1743 28.3205 28.4163 k = 0.1250 0.6250 0.3750 ( 174 PWs) bands (ev): 10.0298 10.3508 11.0774 11.4510 11.6704 12.1391 12.5373 13.2390 13.2942 14.1288 15.3391 15.9196 24.1055 24.3122 29.7612 29.8515 32.9033 32.9744 k = 0.6250 0.3750 0.1250 ( 174 PWs) bands (ev): 10.0299 10.3506 11.0772 11.4509 11.6709 12.1396 12.5364 13.2473 13.2856 14.1290 15.3397 15.9194 24.1055 24.3121 29.7608 29.8517 32.9036 32.9743 k =-0.8750 0.1250-0.1250 ( 176 PWs) bands (ev): 9.7943 10.1902 10.2092 10.8868 12.8993 13.3334 13.6450 13.6651 14.1191 14.5799 16.8021 17.0434 24.9885 25.1850 26.3846 26.4794 30.0973 30.1144 k = 1.1250 0.3750-0.3750 ( 176 PWs) bands (ev): 10.3883 10.9597 11.0391 11.4902 11.6038 12.2657 12.5444 13.2249 13.3362 14.2136 17.7734 18.1098 21.2532 21.5427 27.2455 27.3741 34.3383 34.4026 the Fermi energy is 14.2816 ev ! total energy = -90.69770167 Ry Harris-Foulkes estimate = -90.69770167 Ry estimated scf accuracy < 1.5E-13 Ry The total energy is the sum of the following terms: one-electron contribution = -1.63691433 Ry hartree contribution = 15.23264531 Ry xc contribution = -35.34793707 Ry ewald contribution = -68.94529435 Ry smearing contrib. (-TS) = -0.00020123 Ry total magnetization = 0.69 0.00 0.00 Bohr mag/cell absolute magnetization = 0.78 Bohr mag/cell convergence has been achieved in 12 iterations Forces acting on atoms (Ry/au): it, count: 1 0 0 1.000000 2.000000 3.000000 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 Writing output data file ni_so.save PWSCF : 19.95s CPU time, 20.80s wall time init_run : 2.37s CPU electrons : 16.59s CPU forces : 0.64s CPU Called by init_run: wfcinit : 0.21s CPU potinit : 0.09s CPU Called by electrons: c_bands : 7.67s CPU ( 12 calls, 0.639 s avg) sum_band : 4.76s CPU ( 12 calls, 0.397 s avg) v_of_rho : 0.97s CPU ( 13 calls, 0.074 s avg) newd : 3.12s CPU ( 13 calls, 0.240 s avg) mix_rho : 0.12s CPU ( 12 calls, 0.010 s avg) Called by c_bands: init_us_2 : 0.10s CPU ( 520 calls, 0.000 s avg) cegterg : 6.88s CPU ( 240 calls, 0.029 s avg) Called by *egterg: h_psi : 4.85s CPU ( 781 calls, 0.006 s avg) s_psi : 0.39s CPU ( 781 calls, 0.000 s avg) g_psi : 0.11s CPU ( 521 calls, 0.000 s avg) cdiaghg : 0.96s CPU ( 761 calls, 0.001 s avg) Called by h_psi: add_vuspsi : 0.33s CPU ( 781 calls, 0.000 s avg) General routines calbec : 0.27s CPU ( 1041 calls, 0.000 s avg) cft3s : 4.54s CPU ( 50662 calls, 0.000 s avg) interpolate : 0.14s CPU ( 100 calls, 0.001 s avg) davcio : 0.01s CPU ( 760 calls, 0.000 s avg) Parallel routines PHonon/examples/example07/reference/pt.phG.out0000644000700200004540000002347112053145633020536 0ustar marsamoscm Program PHONON v.4.1a starts ... Today is 10Jul2009 at 17:30:31 Parallel version (MPI) Number of processors in use: 1 Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 30 npp = 30 ncplane = 900 Planes per process (smooth): nr3s= 20 npps= 20 ncplanes= 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 30 583 9409 20 241 2421 73 411 bravais-lattice index = 2 lattice parameter (a_0) = 7.5500 a.u. unit-cell volume = 107.5922 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 30.0000 Ry charge density cut-off = 300.0000 Ry convergence threshold = 1.0E-16 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PW PBX PBC (1434) Non magnetic calculation with spin-orbit celldm(1)= 7.55000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Pt 195.0780 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 49 Sym.Ops. (with q -> -q+G ) G cutoff = 433.1671 ( 9409 G-vectors) FFT grid: ( 30, 30, 30) G cutoff = 173.2668 ( 2421 G-vectors) smooth grid: ( 20, 20, 20) number of k points= 2 gaussian broad. (Ry)= 0.0200 ngauss = 1 cart. coord. in units 2pi/a_0 k( 1) = ( -0.2500000 0.2500000 0.2500000), wk = 0.2500000 k( 2) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.7500000 PseudoPot. # 1 for Pt read from file Pt.rel-pbe-n-rrkjus.UPF Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1277 points, 6 beta functions with: l(1) = 2 l(2) = 2 l(3) = 2 l(4) = 2 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients Atomic displacements: There are 1 irreducible representations Representation 1 3 modes -T_1u G_15 G_4- To be done PHONON : 4.26s CPU time, 4.34s wall time Alpha used in Ewald sum = 2.8000 Representation # 1 modes # 1 2 3 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -0.1616E-26 0.6269E-37 Pert. # 2: Fermi energy shift (Ry) = -0.1346E-27 -0.7837E-38 Pert. # 3: Fermi energy shift (Ry) = 0.0000E+00 0.3135E-37 iter # 1 total cpu time : 7.3 secs av.it.: 6.2 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.277E-07 Pert. # 1: Fermi energy shift (Ry) = 0.5385E-27 0.3061E-40 Pert. # 2: Fermi energy shift (Ry) = 0.2962E-26 -0.3826E-41 Pert. # 3: Fermi energy shift (Ry) = 0.0000E+00 0.3367E-39 iter # 2 total cpu time : 9.7 secs av.it.: 14.3 thresh= 0.166E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.139E-08 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 -0.7653E-41 Pert. # 2: Fermi energy shift (Ry) = -0.1212E-26 -0.4783E-41 Pert. # 3: Fermi energy shift (Ry) = 0.2154E-26 0.0000E+00 iter # 3 total cpu time : 12.0 secs av.it.: 13.0 thresh= 0.372E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.901E-10 Pert. # 1: Fermi energy shift (Ry) = -0.5385E-27 0.3826E-41 Pert. # 2: Fermi energy shift (Ry) = -0.1212E-26 0.1435E-41 Pert. # 3: Fermi energy shift (Ry) = 0.3231E-26 -0.3826E-41 iter # 4 total cpu time : 14.2 secs av.it.: 13.2 thresh= 0.949E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.109E-12 Pert. # 1: Fermi energy shift (Ry) = -0.1616E-26 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = 0.5385E-27 0.5680E-42 Pert. # 3: Fermi energy shift (Ry) = 0.2154E-26 0.2392E-42 iter # 5 total cpu time : 16.6 secs av.it.: 13.2 thresh= 0.330E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.518E-15 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 -0.1196E-42 Pert. # 2: Fermi energy shift (Ry) = 0.1346E-27 0.1495E-42 Pert. # 3: Fermi energy shift (Ry) = 0.1077E-26 0.1196E-42 iter # 6 total cpu time : 18.8 secs av.it.: 13.7 thresh= 0.228E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.644E-17 End of self-consistent calculation Convergence has been achieved Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** omega( 1) = 0.031093 [THz] = 1.037167 [cm-1] omega( 2) = 0.031093 [THz] = 1.037167 [cm-1] omega( 3) = 0.031093 [THz] = 1.037167 [cm-1] ************************************************************************** Mode symmetry, O_h (m-3m) point group: omega( 1 - 3) = 1.0 [cm-1] --> T_1u G_15 G_4- I ************************************************************************** PWSCF : 16.64s CPU Called by init_run: Called by electrons: v_of_rho : 0.04s CPU newd : 0.11s CPU Called by c_bands: init_us_2 : 0.00s CPU ( 22 calls, 0.000 s avg) Called by *egterg: s_psi : 0.35s CPU ( 1234 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.17s CPU ( 599 calls, 0.000 s avg) General routines calbec : 0.28s CPU ( 1322 calls, 0.000 s avg) cft3s : 7.09s CPU ( 24401 calls, 0.000 s avg) interpolate : 0.01s CPU ( 4 calls, 0.002 s avg) davcio : 0.00s CPU ( 204 calls, 0.000 s avg) Parallel routines PHONON : 18.92s CPU time, 21.70s wall time INITIALIZATION: phq_setup : 0.11s CPU phq_init : 1.85s CPU phq_init : 1.85s CPU set_drhoc : 1.53s CPU ( 3 calls, 0.510 s avg) init_vloc : 0.00s CPU init_us_1 : 1.63s CPU newd : 0.11s CPU dvanqq : 0.50s CPU drho : 0.65s CPU DYNAMICAL MATRIX: dynmat0 : 1.11s CPU phqscf : 13.55s CPU dynmatrix : 0.00s CPU phqscf : 13.55s CPU solve_linter : 13.52s CPU drhodv : 0.02s CPU dynmat0 : 1.11s CPU dynmat_us : 0.05s CPU d2ionq : 0.00s CPU dynmatcc : 1.06s CPU dynmat_us : 0.05s CPU addusdynmat : 0.02s CPU phqscf : 13.55s CPU solve_linter : 13.52s CPU solve_linter : 13.52s CPU dvqpsi_us : 0.17s CPU ( 6 calls, 0.029 s avg) ortho : 0.06s CPU ( 36 calls, 0.002 s avg) cgsolve : 7.02s CPU ( 36 calls, 0.195 s avg) incdrhoscf : 0.48s CPU ( 36 calls, 0.013 s avg) addusddens : 1.01s CPU ( 7 calls, 0.144 s avg) vpsifft : 0.40s CPU ( 30 calls, 0.013 s avg) dv_of_drho : 0.63s CPU ( 18 calls, 0.035 s avg) mix_pot : 0.24s CPU ( 6 calls, 0.040 s avg) ef_shift : 0.07s CPU ( 7 calls, 0.009 s avg) localdos : 0.27s CPU psymdvscf : 0.94s CPU ( 6 calls, 0.156 s avg) newdq : 1.92s CPU ( 6 calls, 0.319 s avg) adddvscf : 0.02s CPU ( 30 calls, 0.001 s avg) drhodvus : 0.00s CPU dvqpsi_us : 0.17s CPU ( 6 calls, 0.029 s avg) dvqpsi_us_on : 0.04s CPU ( 6 calls, 0.007 s avg) cgsolve : 7.02s CPU ( 36 calls, 0.195 s avg) ch_psi : 6.95s CPU ( 599 calls, 0.012 s avg) ch_psi : 6.95s CPU ( 599 calls, 0.012 s avg) h_psiq : 6.49s CPU ( 599 calls, 0.011 s avg) last : 0.45s CPU ( 599 calls, 0.001 s avg) h_psiq : 6.49s CPU ( 599 calls, 0.011 s avg) firstfft : 2.99s CPU ( 5034 calls, 0.001 s avg) secondfft : 2.82s CPU ( 5034 calls, 0.001 s avg) add_vuspsi : 0.17s CPU ( 599 calls, 0.000 s avg) incdrhoscf : 0.48s CPU ( 36 calls, 0.013 s avg) drhodvus : 0.00s CPU General routines calbec : 0.28s CPU ( 1322 calls, 0.000 s avg) cft3s : 7.09s CPU ( 24401 calls, 0.000 s avg) cinterpolate : 0.32s CPU ( 151 calls, 0.002 s avg) davcio : 0.00s CPU ( 204 calls, 0.000 s avg) write_rec : 0.02s CPU ( 7 calls, 0.004 s avg) PHonon/examples/example07/reference/ni.phX.out0000644000700200004540000012036012053145633020535 0ustar marsamoscm Program PHONON v.4.1a starts ... Today is 10Jul2009 at 17:32:22 Parallel version (MPI) Number of processors in use: 1 Ultrasoft (Vanderbilt) Pseudopotentials file Ni.pbe-nd-rrkjus.UPF: wavefunction(s) 4S renormalized Planes per process (thick) : nr3 = 27 npp = 27 ncplane = 729 Planes per process (smooth): nr3s= 15 npps= 15 ncplanes= 225 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 27 451 6423 15 163 1411 61 331 Check: negative/imaginary core charge= -0.000020 0.000000 it, count: 1 0 0 1.000000 2.000000 3.000000 Calculation of q = 0.0000000 0.0000000 1.0000000 Planes per process (thick) : nr3 = 27 npp = 27 ncplane = 729 Planes per process (smooth): nr3s= 15 npps= 15 ncplanes= 225 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 27 451 6423 15 163 1411 85 531 bravais-lattice index = 2 lattice parameter (a_0) = 6.6500 a.u. unit-cell volume = 73.5199 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 27.0000 Ry charge density cutoff = 300.0000 Ry Exchange-correlation = SLA PW PBE PBE (1434) Noncollinear calculation without spin-orbit celldm(1)= 6.650000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Ni read from file Ni.pbe-nd-rrkjus.UPF Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1203 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ni 10.00 58.69340 Ni( 1.00) 16 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 64 gaussian broad. (Ry)= 0.0200 ngauss = 1 cart. coord. in units 2pi/a_0 k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500 k( 2) = ( -0.1250000 0.1250000 1.1250000), wk = 0.0000000 k( 3) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0312500 k( 4) = ( -0.3750000 0.3750000 0.8750000), wk = 0.0000000 k( 5) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0312500 k( 6) = ( 0.3750000 -0.3750000 1.6250000), wk = 0.0000000 k( 7) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0312500 k( 8) = ( 0.1250000 -0.1250000 1.3750000), wk = 0.0000000 k( 9) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0312500 k( 10) = ( -0.1250000 0.6250000 1.1250000), wk = 0.0000000 k( 11) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0312500 k( 12) = ( 0.6250000 -0.1250000 1.8750000), wk = 0.0000000 k( 13) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0312500 k( 14) = ( 0.3750000 0.1250000 1.6250000), wk = 0.0000000 k( 15) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0312500 k( 16) = ( -0.1250000 -0.8750000 1.1250000), wk = 0.0000000 k( 17) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500 k( 18) = ( -0.3750000 0.3750000 1.3750000), wk = 0.0000000 k( 19) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0312500 k( 20) = ( 0.3750000 -0.3750000 2.1250000), wk = 0.0000000 k( 21) = ( -0.1250000 -0.3750000 -0.3750000), wk = 0.0312500 k( 22) = ( -0.1250000 -0.3750000 0.6250000), wk = 0.0000000 k( 23) = ( 0.3750000 -0.1250000 -0.3750000), wk = 0.0312500 k( 24) = ( 0.3750000 -0.1250000 0.6250000), wk = 0.0000000 k( 25) = ( 0.6250000 0.3750000 0.3750000), wk = 0.0312500 k( 26) = ( 0.6250000 0.3750000 1.3750000), wk = 0.0000000 k( 27) = ( -0.3750000 0.6250000 0.3750000), wk = 0.0312500 k( 28) = ( -0.3750000 0.6250000 1.3750000), wk = 0.0000000 k( 29) = ( 0.3750000 0.1250000 0.1250000), wk = 0.0312500 k( 30) = ( 0.3750000 0.1250000 1.1250000), wk = 0.0000000 k( 31) = ( -0.1250000 0.3750000 0.1250000), wk = 0.0312500 k( 32) = ( -0.1250000 0.3750000 1.1250000), wk = 0.0000000 k( 33) = ( 0.6250000 0.1250000 -0.1250000), wk = 0.0312500 k( 34) = ( 0.6250000 0.1250000 0.8750000), wk = 0.0000000 k( 35) = ( 0.1250000 -0.1250000 0.6250000), wk = 0.0312500 k( 36) = ( 0.1250000 -0.1250000 1.6250000), wk = 0.0000000 k( 37) = ( 0.8750000 0.1250000 0.6250000), wk = 0.0312500 k( 38) = ( 0.8750000 0.1250000 1.6250000), wk = 0.0000000 k( 39) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0312500 k( 40) = ( -0.1250000 0.8750000 1.6250000), wk = 0.0000000 k( 41) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.0312500 k( 42) = ( 0.8750000 0.6250000 0.8750000), wk = 0.0000000 k( 43) = ( -0.1250000 0.6250000 -0.8750000), wk = 0.0312500 k( 44) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0000000 k( 45) = ( -0.6250000 0.8750000 -0.1250000), wk = 0.0312500 k( 46) = ( -0.6250000 0.8750000 0.8750000), wk = 0.0000000 k( 47) = ( 0.6250000 -0.1250000 0.3750000), wk = 0.0312500 k( 48) = ( 0.6250000 -0.1250000 1.3750000), wk = 0.0000000 k( 49) = ( 0.1250000 0.6250000 0.3750000), wk = 0.0312500 k( 50) = ( 0.1250000 0.6250000 1.3750000), wk = 0.0000000 k( 51) = ( 0.6250000 0.3750000 0.1250000), wk = 0.0312500 k( 52) = ( 0.6250000 0.3750000 1.1250000), wk = 0.0000000 k( 53) = ( 0.1250000 0.3750000 -0.6250000), wk = 0.0312500 k( 54) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0000000 k( 55) = ( -0.3750000 0.6250000 0.1250000), wk = 0.0312500 k( 56) = ( -0.3750000 0.6250000 1.1250000), wk = 0.0000000 k( 57) = ( -0.8750000 0.1250000 -0.1250000), wk = 0.0312500 k( 58) = ( -0.8750000 0.1250000 0.8750000), wk = 0.0000000 k( 59) = ( 0.1250000 -0.1250000 -0.8750000), wk = 0.0312500 k( 60) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0000000 k( 61) = ( 1.1250000 0.3750000 0.3750000), wk = 0.0312500 k( 62) = ( 1.1250000 0.3750000 1.3750000), wk = 0.0000000 k( 63) = ( -0.3750000 1.1250000 0.3750000), wk = 0.0312500 k( 64) = ( -0.3750000 1.1250000 1.3750000), wk = 0.0000000 G cutoff = 336.0507 ( 6423 G-vectors) FFT grid: ( 27, 27, 27) G cutoff = 120.9783 ( 1411 G-vectors) smooth grid: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 358, 18) NL pseudopotentials 0.05 Mb ( 179, 18) Each V/rho on FFT grid 0.30 Mb ( 19683) Each G-vector array 0.05 Mb ( 6423) G-vector shells 0.00 Mb ( 115) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.39 Mb ( 358, 72) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.01 Mb ( 18, 2, 18) Check: negative/imaginary core charge= -0.000020 0.000000 The potential is recalculated from file : /home/dalcorso/tmp/_phni.save/charge-density.dat it, count: 1 0 0 1.000000 2.000000 3.000000 Starting wfc are 12 atomic + 6 random wfc total cpu time spent up to now is 1.36 secs per-process dynamical memory: 16.1 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.00E-10, avg # of iterations = 14.6 total cpu time spent up to now is 11.59 secs End of band structure calculation k =-0.1250 0.1250 0.1250 band energies (ev): 5.8245 5.8691 11.5861 11.8445 11.8445 12.4414 12.7266 12.7266 12.8767 12.8767 13.5943 13.5943 35.2154 35.2396 38.9858 39.1149 41.0571 41.0571 k =-0.1250 0.1250 1.1250 band energies (ev): 9.7868 10.1746 10.2063 10.8927 12.8808 13.3187 13.6373 13.6496 14.1046 14.5799 16.7912 17.0376 24.9832 25.1826 26.3768 26.4723 30.0889 30.1026 k =-0.3750 0.3750-0.1250 band energies (ev): 8.5760 8.6214 11.2604 11.8472 11.9888 12.1422 12.5911 12.7665 12.9254 13.5913 13.6868 14.4941 27.1066 27.2783 32.6468 32.7147 39.6089 39.6745 k =-0.3750 0.3750 0.8750 band energies (ev): 10.3742 10.9676 11.0277 11.5077 11.5679 12.2770 12.5161 13.2421 13.2830 14.2140 17.7603 18.1048 21.2405 21.5392 27.2399 27.3701 34.3340 34.3960 k = 0.3750-0.3750 0.6250 band energies (ev): 9.6700 10.1807 11.5294 11.9963 12.1361 12.2060 12.7457 12.7903 13.5684 14.4652 15.4905 15.8884 20.5037 20.9014 33.7471 33.7528 36.0292 36.0975 k = 0.3750-0.3750 1.6250 band energies (ev): 9.0495 9.3301 11.8388 11.8388 12.3406 12.5970 12.5970 12.6754 13.3545 13.3545 14.2216 14.2216 23.0055 23.2883 36.9017 37.0640 39.2803 39.2803 k = 0.1250-0.1250 0.3750 band energies (ev): 7.3337 7.3627 11.1872 11.9947 12.0404 12.1506 12.7075 12.8314 13.0158 13.1524 13.4830 13.9135 31.2713 31.3758 36.2547 36.3334 36.7659 36.8252 k = 0.1250-0.1250 1.3750 band energies (ev): 9.3897 9.5393 10.5910 11.3395 12.0588 12.7030 12.7242 13.4952 13.5714 13.7975 14.3251 14.5126 28.1586 28.2786 31.5089 31.5783 32.3303 32.3843 k =-0.1250 0.6250 0.1250 band energies (ev): 9.3897 9.5393 10.5910 11.3395 12.0588 12.7030 12.7242 13.4952 13.5714 13.7975 14.3251 14.5126 28.1586 28.2786 31.5089 31.5783 32.3303 32.3843 k =-0.1250 0.6250 1.1250 band energies (ev): 10.3963 10.6511 10.8787 11.3192 11.6342 12.3413 12.9296 13.5295 13.6405 14.5087 19.0430 19.3202 22.3295 22.5344 26.0132 26.1700 28.3127 28.4085 k = 0.6250-0.1250 0.8750 band energies (ev): 10.3963 10.6511 10.8787 11.3192 11.6342 12.3413 12.9296 13.5295 13.6405 14.5087 19.0430 19.3202 22.3295 22.5344 26.0132 26.1700 28.3127 28.4085 k = 0.6250-0.1250 1.8750 band energies (ev): 9.3897 9.5393 10.5910 11.3395 12.0588 12.7030 12.7242 13.4952 13.5714 13.7975 14.3251 14.5126 28.1586 28.2786 31.5089 31.5783 32.3303 32.3843 k = 0.3750 0.1250 0.6250 band energies (ev): 10.0199 10.3483 11.0650 11.4389 11.6736 12.1542 12.5045 13.2468 13.2529 14.1294 15.3183 15.9155 24.0962 24.3089 29.7577 29.8492 32.8995 32.9695 k = 0.3750 0.1250 1.6250 band energies (ev): 8.5760 8.6214 11.2604 11.8472 11.9888 12.1422 12.5911 12.7665 12.9254 13.5913 13.6868 14.4941 27.1066 27.2783 32.6468 32.7147 39.6089 39.6745 k =-0.1250-0.8750 0.1250 band energies (ev): 9.7868 10.1746 10.2063 10.8927 12.8808 13.3187 13.6373 13.6496 14.1046 14.5799 16.7912 17.0376 24.9832 25.1826 26.3768 26.4723 30.0889 30.1026 k =-0.1250-0.8750 1.1250 band energies (ev): 9.7868 10.1746 10.2063 10.8927 12.8808 13.3187 13.6373 13.6496 14.1046 14.5799 16.7912 17.0376 24.9832 25.1826 26.3768 26.4723 30.0889 30.1026 k =-0.3750 0.3750 0.3750 band energies (ev): 9.0495 9.3301 11.8388 11.8388 12.3406 12.5970 12.5970 12.6754 13.3545 13.3545 14.2216 14.2216 23.0055 23.2883 36.9017 37.0640 39.2803 39.2803 k =-0.3750 0.3750 1.3750 band energies (ev): 9.6700 10.1807 11.5294 11.9963 12.1361 12.2060 12.7457 12.7903 13.5684 14.4652 15.4905 15.8884 20.5037 20.9014 33.7471 33.7528 36.0292 36.0975 k = 0.3750-0.3750 1.1250 band energies (ev): 10.3742 10.9676 11.0277 11.5077 11.5679 12.2770 12.5161 13.2421 13.2830 14.2140 17.7603 18.1048 21.2405 21.5392 27.2399 27.3701 34.3340 34.3960 k = 0.3750-0.3750 2.1250 band energies (ev): 8.5760 8.6214 11.2604 11.8472 11.9888 12.1422 12.5911 12.7665 12.9254 13.5913 13.6868 14.4941 27.1066 27.2783 32.6468 32.7147 39.6089 39.6745 k =-0.1250-0.3750-0.3750 band energies (ev): 8.5760 8.6214 11.2604 11.8472 11.9888 12.1422 12.5911 12.7665 12.9254 13.5913 13.6868 14.4941 27.1066 27.2783 32.6468 32.7147 39.6089 39.6745 k =-0.1250-0.3750 0.6250 band energies (ev): 10.0199 10.3483 11.0650 11.4389 11.6736 12.1542 12.5045 13.2468 13.2529 14.1294 15.3183 15.9155 24.0962 24.3089 29.7577 29.8492 32.8995 32.9695 k = 0.3750-0.1250-0.3750 band energies (ev): 8.5760 8.6214 11.2604 11.8472 11.9888 12.1422 12.5911 12.7665 12.9254 13.5913 13.6868 14.4941 27.1066 27.2783 32.6468 32.7147 39.6089 39.6745 k = 0.3750-0.1250 0.6250 band energies (ev): 10.0199 10.3483 11.0650 11.4389 11.6736 12.1542 12.5045 13.2468 13.2529 14.1294 15.3183 15.9155 24.0962 24.3089 29.7577 29.8492 32.8995 32.9695 k = 0.6250 0.3750 0.3750 band energies (ev): 9.6700 10.1807 11.5294 11.9963 12.1361 12.2060 12.7457 12.7903 13.5684 14.4652 15.4905 15.8884 20.5037 20.9014 33.7471 33.7528 36.0292 36.0975 k = 0.6250 0.3750 1.3750 band energies (ev): 9.6700 10.1807 11.5294 11.9963 12.1361 12.2060 12.7457 12.7903 13.5684 14.4652 15.4905 15.8884 20.5037 20.9014 33.7471 33.7528 36.0292 36.0975 k =-0.3750 0.6250 0.3750 band energies (ev): 9.6700 10.1807 11.5294 11.9963 12.1361 12.2060 12.7457 12.7903 13.5684 14.4652 15.4905 15.8884 20.5037 20.9014 33.7471 33.7528 36.0292 36.0975 k =-0.3750 0.6250 1.3750 band energies (ev): 9.6700 10.1807 11.5294 11.9963 12.1361 12.2060 12.7457 12.7903 13.5684 14.4652 15.4905 15.8884 20.5037 20.9014 33.7471 33.7528 36.0292 36.0975 k = 0.3750 0.1250 0.1250 band energies (ev): 7.3337 7.3627 11.1872 11.9947 12.0404 12.1506 12.7075 12.8314 13.0158 13.1524 13.4830 13.9135 31.2713 31.3758 36.2547 36.3334 36.7659 36.8252 k = 0.3750 0.1250 1.1250 band energies (ev): 10.3963 10.6511 10.8787 11.3192 11.6342 12.3413 12.9296 13.5295 13.6405 14.5087 19.0430 19.3202 22.3295 22.5344 26.0132 26.1700 28.3127 28.4085 k =-0.1250 0.3750 0.1250 band energies (ev): 7.3337 7.3627 11.1872 11.9947 12.0404 12.1506 12.7075 12.8314 13.0158 13.1524 13.4830 13.9135 31.2713 31.3758 36.2547 36.3334 36.7659 36.8252 k =-0.1250 0.3750 1.1250 band energies (ev): 10.3963 10.6511 10.8787 11.3192 11.6342 12.3413 12.9296 13.5295 13.6405 14.5087 19.0430 19.3202 22.3295 22.5344 26.0132 26.1700 28.3127 28.4085 k = 0.6250 0.1250-0.1250 band energies (ev): 9.3897 9.5393 10.5910 11.3395 12.0588 12.7030 12.7242 13.4952 13.5714 13.7975 14.3251 14.5126 28.1586 28.2786 31.5089 31.5783 32.3303 32.3843 k = 0.6250 0.1250 0.8750 band energies (ev): 10.3963 10.6511 10.8787 11.3192 11.6342 12.3413 12.9296 13.5295 13.6405 14.5087 19.0430 19.3202 22.3295 22.5344 26.0132 26.1700 28.3127 28.4085 k = 0.1250-0.1250 0.6250 band energies (ev): 9.3897 9.5393 10.5910 11.3395 12.0588 12.7030 12.7242 13.4952 13.5714 13.7975 14.3251 14.5126 28.1586 28.2786 31.5089 31.5783 32.3303 32.3843 k = 0.1250-0.1250 1.6250 band energies (ev): 7.3337 7.3627 11.1872 11.9947 12.0404 12.1506 12.7075 12.8314 13.0158 13.1524 13.4830 13.9135 31.2713 31.3758 36.2547 36.3334 36.7659 36.8252 k = 0.8750 0.1250 0.6250 band energies (ev): 10.3963 10.6511 10.8787 11.3192 11.6342 12.3413 12.9296 13.5295 13.6405 14.5087 19.0430 19.3202 22.3295 22.5344 26.0132 26.1700 28.3127 28.4085 k = 0.8750 0.1250 1.6250 band energies (ev): 10.3963 10.6511 10.8787 11.3192 11.6342 12.3413 12.9296 13.5295 13.6405 14.5087 19.0430 19.3202 22.3295 22.5344 26.0132 26.1700 28.3127 28.4085 k =-0.1250 0.8750 0.6250 band energies (ev): 10.3963 10.6511 10.8787 11.3192 11.6342 12.3413 12.9296 13.5295 13.6405 14.5087 19.0430 19.3202 22.3295 22.5344 26.0132 26.1700 28.3127 28.4085 k =-0.1250 0.8750 1.6250 band energies (ev): 10.3963 10.6511 10.8787 11.3192 11.6342 12.3413 12.9296 13.5295 13.6405 14.5087 19.0430 19.3202 22.3295 22.5344 26.0132 26.1700 28.3127 28.4085 k = 0.8750 0.6250-0.1250 band energies (ev): 10.3963 10.6511 10.8787 11.3192 11.6342 12.3413 12.9296 13.5295 13.6405 14.5087 19.0430 19.3202 22.3295 22.5344 26.0132 26.1700 28.3127 28.4085 k = 0.8750 0.6250 0.8750 band energies (ev): 7.3337 7.3627 11.1872 11.9947 12.0404 12.1506 12.7075 12.8314 13.0158 13.1524 13.4830 13.9135 31.2713 31.3758 36.2547 36.3334 36.7659 36.8252 k =-0.1250 0.6250-0.8750 band energies (ev): 10.3963 10.6511 10.8787 11.3192 11.6342 12.3413 12.9296 13.5295 13.6405 14.5087 19.0430 19.3202 22.3295 22.5344 26.0132 26.1700 28.3127 28.4085 k =-0.1250 0.6250 0.1250 band energies (ev): 9.3897 9.5393 10.5910 11.3395 12.0588 12.7030 12.7242 13.4952 13.5714 13.7975 14.3251 14.5126 28.1586 28.2786 31.5089 31.5783 32.3303 32.3843 k =-0.6250 0.8750-0.1250 band energies (ev): 10.3963 10.6511 10.8787 11.3192 11.6342 12.3413 12.9296 13.5295 13.6405 14.5087 19.0430 19.3202 22.3295 22.5344 26.0132 26.1700 28.3127 28.4085 k =-0.6250 0.8750 0.8750 band energies (ev): 7.3337 7.3627 11.1872 11.9947 12.0404 12.1506 12.7075 12.8314 13.0158 13.1524 13.4830 13.9135 31.2713 31.3758 36.2547 36.3334 36.7659 36.8252 k = 0.6250-0.1250 0.3750 band energies (ev): 10.0199 10.3483 11.0650 11.4389 11.6736 12.1542 12.5045 13.2468 13.2529 14.1294 15.3183 15.9155 24.0962 24.3089 29.7577 29.8492 32.8995 32.9695 k = 0.6250-0.1250 1.3750 band energies (ev): 10.3742 10.9676 11.0277 11.5077 11.5679 12.2770 12.5161 13.2421 13.2830 14.2140 17.7603 18.1048 21.2405 21.5392 27.2399 27.3701 34.3340 34.3960 k = 0.1250 0.6250 0.3750 band energies (ev): 10.0199 10.3483 11.0650 11.4389 11.6736 12.1542 12.5045 13.2468 13.2529 14.1294 15.3183 15.9155 24.0962 24.3089 29.7577 29.8492 32.8995 32.9695 k = 0.1250 0.6250 1.3750 band energies (ev): 10.3742 10.9676 11.0277 11.5077 11.5679 12.2770 12.5161 13.2421 13.2830 14.2140 17.7603 18.1048 21.2405 21.5392 27.2399 27.3701 34.3340 34.3960 k = 0.6250 0.3750 0.1250 band energies (ev): 10.0199 10.3483 11.0650 11.4389 11.6736 12.1542 12.5045 13.2468 13.2529 14.1294 15.3183 15.9155 24.0962 24.3089 29.7577 29.8492 32.8995 32.9695 k = 0.6250 0.3750 1.1250 band energies (ev): 10.0199 10.3483 11.0650 11.4389 11.6736 12.1542 12.5045 13.2468 13.2529 14.1294 15.3183 15.9155 24.0962 24.3089 29.7577 29.8492 32.8995 32.9695 k = 0.1250 0.3750-0.6250 band energies (ev): 10.0199 10.3483 11.0650 11.4389 11.6736 12.1542 12.5045 13.2468 13.2529 14.1294 15.3183 15.9155 24.0962 24.3089 29.7577 29.8492 32.8995 32.9695 k = 0.1250 0.3750 0.3750 band energies (ev): 8.5760 8.6214 11.2604 11.8472 11.9888 12.1422 12.5911 12.7665 12.9254 13.5913 13.6868 14.4941 27.1066 27.2783 32.6468 32.7147 39.6089 39.6745 k =-0.3750 0.6250 0.1250 band energies (ev): 10.0199 10.3483 11.0650 11.4389 11.6736 12.1542 12.5045 13.2468 13.2529 14.1294 15.3183 15.9155 24.0962 24.3089 29.7577 29.8492 32.8995 32.9695 k =-0.3750 0.6250 1.1250 band energies (ev): 10.0199 10.3483 11.0650 11.4389 11.6736 12.1542 12.5045 13.2468 13.2529 14.1294 15.3183 15.9155 24.0962 24.3089 29.7577 29.8492 32.8995 32.9695 k =-0.8750 0.1250-0.1250 band energies (ev): 9.7868 10.1746 10.2063 10.8927 12.8808 13.3187 13.6373 13.6496 14.1046 14.5799 16.7912 17.0376 24.9832 25.1826 26.3768 26.4723 30.0889 30.1026 k =-0.8750 0.1250 0.8750 band energies (ev): 9.7868 10.1746 10.2063 10.8927 12.8808 13.3187 13.6373 13.6496 14.1046 14.5799 16.7912 17.0376 24.9832 25.1826 26.3768 26.4723 30.0889 30.1026 k = 0.1250-0.1250-0.8750 band energies (ev): 9.7868 10.1746 10.2063 10.8927 12.8808 13.3187 13.6373 13.6496 14.1046 14.5799 16.7912 17.0376 24.9832 25.1826 26.3768 26.4723 30.0889 30.1026 k = 0.1250-0.1250 0.1250 band energies (ev): 5.8245 5.8691 11.5861 11.8445 11.8445 12.4414 12.7266 12.7266 12.8767 12.8767 13.5943 13.5943 35.2154 35.2396 38.9858 39.1149 41.0571 41.0571 k = 1.1250 0.3750 0.3750 band energies (ev): 10.3742 10.9676 11.0277 11.5077 11.5679 12.2770 12.5161 13.2421 13.2830 14.2140 17.7603 18.1048 21.2405 21.5392 27.2399 27.3701 34.3340 34.3960 k = 1.1250 0.3750 1.3750 band energies (ev): 10.0199 10.3483 11.0650 11.4389 11.6736 12.1542 12.5045 13.2468 13.2529 14.1294 15.3183 15.9155 24.0962 24.3089 29.7577 29.8492 32.8995 32.9695 k =-0.3750 1.1250 0.3750 band energies (ev): 10.3742 10.9676 11.0277 11.5077 11.5679 12.2770 12.5161 13.2421 13.2830 14.2140 17.7603 18.1048 21.2405 21.5392 27.2399 27.3701 34.3340 34.3960 k =-0.3750 1.1250 1.3750 band energies (ev): 10.0199 10.3483 11.0650 11.4389 11.6736 12.1542 12.5045 13.2468 13.2529 14.1294 15.3183 15.9155 24.0962 24.3089 29.7577 29.8492 32.8995 32.9695 the Fermi energy is 14.2797 ev Writing output data file ni.save Fixed quantization axis for GGA: 0.000000 1.000000 0.000000 it, count: 1 0 0 1.000000 2.000000 3.000000 bravais-lattice index = 2 lattice parameter (a_0) = 6.6500 a.u. unit-cell volume = 73.5199 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 27.0000 Ry charge density cut-off = 300.0000 Ry convergence threshold = 1.0E-16 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PW PBE PBE (1434) Noncollinear calculation without spin-orbit celldm(1)= 6.65000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Ni 58.6934 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 1.0000000 ) 8 Sym.Ops. (no q -> -q+G ) G cutoff = 336.0507 ( 6423 G-vectors) FFT grid: ( 27, 27, 27) G cutoff = 120.9783 ( 1411 G-vectors) smooth grid: ( 15, 15, 15) number of k points= 64 gaussian broad. (Ry)= 0.0200 ngauss = 1 cart. coord. in units 2pi/a_0 k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500 k( 2) = ( -0.1250000 0.1250000 1.1250000), wk = 0.0000000 k( 3) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0312500 k( 4) = ( -0.3750000 0.3750000 0.8750000), wk = 0.0000000 k( 5) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0312500 k( 6) = ( 0.3750000 -0.3750000 1.6250000), wk = 0.0000000 k( 7) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0312500 k( 8) = ( 0.1250000 -0.1250000 1.3750000), wk = 0.0000000 k( 9) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0312500 k( 10) = ( -0.1250000 0.6250000 1.1250000), wk = 0.0000000 k( 11) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0312500 k( 12) = ( 0.6250000 -0.1250000 1.8750000), wk = 0.0000000 k( 13) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0312500 k( 14) = ( 0.3750000 0.1250000 1.6250000), wk = 0.0000000 k( 15) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0312500 k( 16) = ( -0.1250000 -0.8750000 1.1250000), wk = 0.0000000 k( 17) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500 k( 18) = ( -0.3750000 0.3750000 1.3750000), wk = 0.0000000 k( 19) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0312500 k( 20) = ( 0.3750000 -0.3750000 2.1250000), wk = 0.0000000 k( 21) = ( -0.1250000 -0.3750000 -0.3750000), wk = 0.0312500 k( 22) = ( -0.1250000 -0.3750000 0.6250000), wk = 0.0000000 k( 23) = ( 0.3750000 -0.1250000 -0.3750000), wk = 0.0312500 k( 24) = ( 0.3750000 -0.1250000 0.6250000), wk = 0.0000000 k( 25) = ( 0.6250000 0.3750000 0.3750000), wk = 0.0312500 k( 26) = ( 0.6250000 0.3750000 1.3750000), wk = 0.0000000 k( 27) = ( -0.3750000 0.6250000 0.3750000), wk = 0.0312500 k( 28) = ( -0.3750000 0.6250000 1.3750000), wk = 0.0000000 k( 29) = ( 0.3750000 0.1250000 0.1250000), wk = 0.0312500 k( 30) = ( 0.3750000 0.1250000 1.1250000), wk = 0.0000000 k( 31) = ( -0.1250000 0.3750000 0.1250000), wk = 0.0312500 k( 32) = ( -0.1250000 0.3750000 1.1250000), wk = 0.0000000 k( 33) = ( 0.6250000 0.1250000 -0.1250000), wk = 0.0312500 k( 34) = ( 0.6250000 0.1250000 0.8750000), wk = 0.0000000 k( 35) = ( 0.1250000 -0.1250000 0.6250000), wk = 0.0312500 k( 36) = ( 0.1250000 -0.1250000 1.6250000), wk = 0.0000000 k( 37) = ( 0.8750000 0.1250000 0.6250000), wk = 0.0312500 k( 38) = ( 0.8750000 0.1250000 1.6250000), wk = 0.0000000 k( 39) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0312500 k( 40) = ( -0.1250000 0.8750000 1.6250000), wk = 0.0000000 k( 41) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.0312500 k( 42) = ( 0.8750000 0.6250000 0.8750000), wk = 0.0000000 k( 43) = ( -0.1250000 0.6250000 -0.8750000), wk = 0.0312500 k( 44) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0000000 k( 45) = ( -0.6250000 0.8750000 -0.1250000), wk = 0.0312500 k( 46) = ( -0.6250000 0.8750000 0.8750000), wk = 0.0000000 k( 47) = ( 0.6250000 -0.1250000 0.3750000), wk = 0.0312500 k( 48) = ( 0.6250000 -0.1250000 1.3750000), wk = 0.0000000 k( 49) = ( 0.1250000 0.6250000 0.3750000), wk = 0.0312500 k( 50) = ( 0.1250000 0.6250000 1.3750000), wk = 0.0000000 k( 51) = ( 0.6250000 0.3750000 0.1250000), wk = 0.0312500 k( 52) = ( 0.6250000 0.3750000 1.1250000), wk = 0.0000000 k( 53) = ( 0.1250000 0.3750000 -0.6250000), wk = 0.0312500 k( 54) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0000000 k( 55) = ( -0.3750000 0.6250000 0.1250000), wk = 0.0312500 k( 56) = ( -0.3750000 0.6250000 1.1250000), wk = 0.0000000 k( 57) = ( -0.8750000 0.1250000 -0.1250000), wk = 0.0312500 k( 58) = ( -0.8750000 0.1250000 0.8750000), wk = 0.0000000 k( 59) = ( 0.1250000 -0.1250000 -0.8750000), wk = 0.0312500 k( 60) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0000000 k( 61) = ( 1.1250000 0.3750000 0.3750000), wk = 0.0312500 k( 62) = ( 1.1250000 0.3750000 1.3750000), wk = 0.0000000 k( 63) = ( -0.3750000 1.1250000 0.3750000), wk = 0.0312500 k( 64) = ( -0.3750000 1.1250000 1.3750000), wk = 0.0000000 PseudoPot. # 1 for Ni read from file Ni.pbe-nd-rrkjus.UPF Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1203 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients Atomic displacements: There are 3 irreducible representations Representation 1 1 modes -B_1u To be done Representation 2 1 modes -B_2u To be done Representation 3 1 modes -B_3u To be done PHONON : 16.74s CPU time, 17.08s wall time Alpha used in Ewald sum = 2.8000 it, count: 1 0 0 1.000000 2.000000 3.000000 Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 19.5 secs av.it.: 4.9 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.587E-04 iter # 2 total cpu time : 21.7 secs av.it.: 7.6 thresh= 0.766E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.338E-04 iter # 3 total cpu time : 23.8 secs av.it.: 7.1 thresh= 0.581E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.440E-08 iter # 4 total cpu time : 26.0 secs av.it.: 7.2 thresh= 0.663E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.390E-10 iter # 5 total cpu time : 28.0 secs av.it.: 6.7 thresh= 0.625E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.128E-11 iter # 6 total cpu time : 30.2 secs av.it.: 7.1 thresh= 0.113E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.827E-14 iter # 7 total cpu time : 32.4 secs av.it.: 7.7 thresh= 0.910E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.152E-15 iter # 8 total cpu time : 34.6 secs av.it.: 7.7 thresh= 0.123E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.202E-16 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 36.5 secs av.it.: 4.3 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.711E-05 iter # 2 total cpu time : 38.8 secs av.it.: 7.9 thresh= 0.267E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.270E-06 iter # 3 total cpu time : 41.0 secs av.it.: 7.7 thresh= 0.520E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.160E-08 iter # 4 total cpu time : 43.1 secs av.it.: 7.2 thresh= 0.401E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.290E-11 iter # 5 total cpu time : 45.3 secs av.it.: 7.3 thresh= 0.170E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.779E-13 iter # 6 total cpu time : 47.5 secs av.it.: 7.6 thresh= 0.279E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.494E-14 iter # 7 total cpu time : 49.8 secs av.it.: 8.1 thresh= 0.703E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.877E-16 iter # 8 total cpu time : 52.1 secs av.it.: 7.8 thresh= 0.936E-09 alpha_mix = 0.700 |ddv_scf|^2 = 0.162E-17 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 54.0 secs av.it.: 4.3 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.711E-05 iter # 2 total cpu time : 56.2 secs av.it.: 7.9 thresh= 0.267E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.270E-06 iter # 3 total cpu time : 58.5 secs av.it.: 7.7 thresh= 0.520E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.160E-08 iter # 4 total cpu time : 60.7 secs av.it.: 7.3 thresh= 0.401E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.290E-11 iter # 5 total cpu time : 62.9 secs av.it.: 7.3 thresh= 0.170E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.779E-13 iter # 6 total cpu time : 65.1 secs av.it.: 7.6 thresh= 0.279E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.493E-14 iter # 7 total cpu time : 67.4 secs av.it.: 8.1 thresh= 0.702E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.876E-16 iter # 8 total cpu time : 69.7 secs av.it.: 7.8 thresh= 0.936E-09 alpha_mix = 0.700 |ddv_scf|^2 = 0.140E-17 End of self-consistent calculation Convergence has been achieved Number of q in the star = 2 List of q in the star: 1 0.000000000 0.000000000 1.000000000 2 1.000000000 0.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 1.000000000 ) ************************************************************************** omega( 1) = 6.612133 [THz] = 220.558469 [cm-1] omega( 2) = 6.612162 [THz] = 220.559453 [cm-1] omega( 3) = 8.924855 [THz] = 297.703096 [cm-1] ************************************************************************** Mode symmetry, D_2h (mmm) [C_2h (2/m) ] magnetic point group: omega( 1 - 2) = 220.6 [cm-1] --> B_2u omega( 1 - 2) = 220.6 [cm-1] --> B_3u omega( 3 - 3) = 297.7 [cm-1] --> B_1u ************************************************************************** PWSCF : 68.04s CPU init_run : 1.35s CPU electrons : 10.23s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.10s CPU Called by electrons: c_bands : 10.23s CPU v_of_rho : 0.15s CPU ( 2 calls, 0.074 s avg) newd : 0.09s CPU ( 2 calls, 0.045 s avg) Called by c_bands: init_us_2 : 0.14s CPU ( 1056 calls, 0.000 s avg) cegterg : 9.48s CPU ( 69 calls, 0.137 s avg) Called by *egterg: h_psi : 6.03s CPU ( 1066 calls, 0.006 s avg) s_psi : 1.89s CPU ( 15230 calls, 0.000 s avg) g_psi : 0.21s CPU ( 933 calls, 0.000 s avg) cdiaghg : 2.26s CPU ( 997 calls, 0.002 s avg) Called by h_psi: add_vuspsi : 0.94s CPU ( 7764 calls, 0.000 s avg) General routines calbec : 1.87s CPU ( 16926 calls, 0.000 s avg) cft3s : 35.24s CPU ( 372416 calls, 0.000 s avg) interpolate : 0.01s CPU ( 8 calls, 0.001 s avg) davcio : 0.03s CPU ( 4318 calls, 0.000 s avg) Parallel routines PHONON : 1m 9.83s CPU time, 1m13.62s wall time INITIALIZATION: phq_setup : 0.37s CPU phq_init : 2.77s CPU phq_init : 2.77s CPU set_drhoc : 0.95s CPU ( 3 calls, 0.316 s avg) init_vloc : 0.00s CPU ( 2 calls, 0.002 s avg) init_us_1 : 2.17s CPU ( 2 calls, 1.087 s avg) newd : 0.09s CPU ( 2 calls, 0.045 s avg) dvanqq : 0.40s CPU drho : 1.90s CPU DYNAMICAL MATRIX: dynmat0 : 0.94s CPU phqscf : 52.16s CPU dynmatrix : 0.00s CPU phqscf : 52.16s CPU solve_linter : 51.96s CPU ( 3 calls, 17.320 s avg) drhodv : 0.18s CPU ( 3 calls, 0.061 s avg) dynmat0 : 0.94s CPU dynmat_us : 0.23s CPU d2ionq : 0.00s CPU dynmatcc : 0.70s CPU dynmat_us : 0.23s CPU addusdynmat : 0.00s CPU phqscf : 52.16s CPU solve_linter : 51.96s CPU ( 3 calls, 17.320 s avg) solve_linter : 51.96s CPU ( 3 calls, 17.320 s avg) dvqpsi_us : 0.96s CPU ( 96 calls, 0.010 s avg) ortho : 0.60s CPU ( 768 calls, 0.001 s avg) cgsolve : 35.80s CPU ( 768 calls, 0.047 s avg) incdrhoscf : 3.73s CPU ( 768 calls, 0.005 s avg) addusddens : 2.12s CPU ( 27 calls, 0.079 s avg) vpsifft : 3.16s CPU ( 672 calls, 0.005 s avg) dv_of_drho : 2.06s CPU ( 24 calls, 0.086 s avg) mix_pot : 0.26s CPU ( 24 calls, 0.011 s avg) psymdvscf : 0.19s CPU ( 24 calls, 0.008 s avg) newdq : 1.75s CPU ( 24 calls, 0.073 s avg) adddvscf : 0.18s CPU ( 672 calls, 0.000 s avg) drhodvus : 0.00s CPU ( 3 calls, 0.000 s avg) dvqpsi_us : 0.96s CPU ( 96 calls, 0.010 s avg) dvqpsi_us_on : 0.22s CPU ( 96 calls, 0.002 s avg) cgsolve : 35.80s CPU ( 768 calls, 0.047 s avg) ch_psi : 35.33s CPU ( 6698 calls, 0.005 s avg) ch_psi : 35.33s CPU ( 6698 calls, 0.005 s avg) h_psiq : 32.38s CPU ( 6698 calls, 0.005 s avg) last : 2.84s CPU ( 6698 calls, 0.000 s avg) h_psiq : 32.38s CPU ( 6698 calls, 0.005 s avg) firstfft : 13.92s CPU ( 62832 calls, 0.000 s avg) secondfft : 13.98s CPU ( 62832 calls, 0.000 s avg) add_vuspsi : 0.94s CPU ( 7764 calls, 0.000 s avg) incdrhoscf : 3.73s CPU ( 768 calls, 0.005 s avg) drhodvus : 0.00s CPU ( 3 calls, 0.000 s avg) General routines calbec : 1.87s CPU ( 16926 calls, 0.000 s avg) cft3s : 35.24s CPU ( 372416 calls, 0.000 s avg) cinterpolate : 0.30s CPU ( 204 calls, 0.001 s avg) davcio : 0.03s CPU ( 4318 calls, 0.000 s avg) write_rec : 0.11s CPU ( 27 calls, 0.004 s avg) PHonon/examples/example07/reference/ni_so.phX.out0000644000700200004540000012000312053145633021230 0ustar marsamoscm Program PHONON v.4.1a starts ... Today is 10Jul2009 at 17:34:51 Parallel version (MPI) Number of processors in use: 1 Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 27 npp = 27 ncplane = 729 Planes per process (smooth): nr3s= 15 npps= 15 ncplanes= 225 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 27 451 6423 15 163 1411 61 331 Check: negative/imaginary core charge= -0.000003 0.000000 it, count: 1 0 0 1.000000 2.000000 3.000000 Calculation of q = 0.0000000 0.0000000 1.0000000 Planes per process (thick) : nr3 = 27 npp = 27 ncplane = 729 Planes per process (smooth): nr3s= 15 npps= 15 ncplanes= 225 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 27 451 6423 15 163 1411 85 531 bravais-lattice index = 2 lattice parameter (a_0) = 6.6500 a.u. unit-cell volume = 73.5199 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 27.0000 Ry charge density cutoff = 300.0000 Ry Exchange-correlation = SLA PW PBX PBC (1434) Noncollinear calculation with spin-orbit celldm(1)= 6.650000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Ni read from file Ni.rel-pbe-nd-rrkjus.UPF Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1195 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ni 10.00 58.69340 Ni( 1.00) 16 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 64 gaussian broad. (Ry)= 0.0200 ngauss = 1 cart. coord. in units 2pi/a_0 k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500 k( 2) = ( -0.1250000 0.1250000 1.1250000), wk = 0.0000000 k( 3) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0312500 k( 4) = ( -0.3750000 0.3750000 0.8750000), wk = 0.0000000 k( 5) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0312500 k( 6) = ( 0.3750000 -0.3750000 1.6250000), wk = 0.0000000 k( 7) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0312500 k( 8) = ( 0.1250000 -0.1250000 1.3750000), wk = 0.0000000 k( 9) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0312500 k( 10) = ( -0.1250000 0.6250000 1.1250000), wk = 0.0000000 k( 11) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0312500 k( 12) = ( 0.6250000 -0.1250000 1.8750000), wk = 0.0000000 k( 13) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0312500 k( 14) = ( 0.3750000 0.1250000 1.6250000), wk = 0.0000000 k( 15) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0312500 k( 16) = ( -0.1250000 -0.8750000 1.1250000), wk = 0.0000000 k( 17) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500 k( 18) = ( -0.3750000 0.3750000 1.3750000), wk = 0.0000000 k( 19) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0312500 k( 20) = ( 0.3750000 -0.3750000 2.1250000), wk = 0.0000000 k( 21) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0312500 k( 22) = ( 0.3750000 -0.1250000 1.3750000), wk = 0.0000000 k( 23) = ( -0.1250000 -0.3750000 0.3750000), wk = 0.0312500 k( 24) = ( -0.1250000 -0.3750000 1.3750000), wk = 0.0000000 k( 25) = ( -0.3750000 0.6250000 -0.3750000), wk = 0.0312500 k( 26) = ( -0.3750000 0.6250000 0.6250000), wk = 0.0000000 k( 27) = ( 0.6250000 0.3750000 -0.3750000), wk = 0.0312500 k( 28) = ( 0.6250000 0.3750000 0.6250000), wk = 0.0000000 k( 29) = ( -0.1250000 0.3750000 -0.1250000), wk = 0.0312500 k( 30) = ( -0.1250000 0.3750000 0.8750000), wk = 0.0000000 k( 31) = ( 0.3750000 0.1250000 -0.1250000), wk = 0.0312500 k( 32) = ( 0.3750000 0.1250000 0.8750000), wk = 0.0000000 k( 33) = ( 0.1250000 0.1250000 0.6250000), wk = 0.0312500 k( 34) = ( 0.1250000 0.1250000 1.6250000), wk = 0.0000000 k( 35) = ( 0.6250000 0.1250000 -0.1250000), wk = 0.0312500 k( 36) = ( 0.6250000 0.1250000 0.8750000), wk = 0.0000000 k( 37) = ( -0.6250000 0.8750000 -0.1250000), wk = 0.0312500 k( 38) = ( -0.6250000 0.8750000 0.8750000), wk = 0.0000000 k( 39) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0312500 k( 40) = ( -0.1250000 0.8750000 1.6250000), wk = 0.0000000 k( 41) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.0312500 k( 42) = ( 0.8750000 0.6250000 0.8750000), wk = 0.0000000 k( 43) = ( 0.8750000 0.1250000 0.6250000), wk = 0.0312500 k( 44) = ( 0.8750000 0.1250000 1.6250000), wk = 0.0000000 k( 45) = ( 0.1250000 -0.6250000 0.8750000), wk = 0.0312500 k( 46) = ( 0.1250000 -0.6250000 1.8750000), wk = 0.0000000 k( 47) = ( -0.3750000 0.6250000 0.1250000), wk = 0.0312500 k( 48) = ( -0.3750000 0.6250000 1.1250000), wk = 0.0000000 k( 49) = ( 0.1250000 0.6250000 0.3750000), wk = 0.0312500 k( 50) = ( 0.1250000 0.6250000 1.3750000), wk = 0.0000000 k( 51) = ( 0.6250000 0.3750000 0.1250000), wk = 0.0312500 k( 52) = ( 0.6250000 0.3750000 1.1250000), wk = 0.0000000 k( 53) = ( 0.6250000 -0.1250000 0.3750000), wk = 0.0312500 k( 54) = ( 0.6250000 -0.1250000 1.3750000), wk = 0.0000000 k( 55) = ( -0.1250000 -0.3750000 0.6250000), wk = 0.0312500 k( 56) = ( -0.1250000 -0.3750000 1.6250000), wk = 0.0000000 k( 57) = ( 0.1250000 0.1250000 -0.8750000), wk = 0.0312500 k( 58) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0000000 k( 59) = ( -0.8750000 0.1250000 -0.1250000), wk = 0.0312500 k( 60) = ( -0.8750000 0.1250000 0.8750000), wk = 0.0000000 k( 61) = ( -0.3750000 1.1250000 -0.3750000), wk = 0.0312500 k( 62) = ( -0.3750000 1.1250000 0.6250000), wk = 0.0000000 k( 63) = ( 1.1250000 0.3750000 -0.3750000), wk = 0.0312500 k( 64) = ( 1.1250000 0.3750000 0.6250000), wk = 0.0000000 G cutoff = 336.0507 ( 6423 G-vectors) FFT grid: ( 27, 27, 27) G cutoff = 120.9783 ( 1411 G-vectors) smooth grid: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 358, 18) NL pseudopotentials 0.09 Mb ( 179, 34) Each V/rho on FFT grid 0.30 Mb ( 19683) Each G-vector array 0.05 Mb ( 6423) G-vector shells 0.00 Mb ( 115) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.39 Mb ( 358, 72) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.02 Mb ( 34, 2, 18) Check: negative/imaginary core charge= -0.000003 0.000000 The potential is recalculated from file : /home/dalcorso/tmp/_phni_so.save/charge-density.dat it, count: 1 0 0 1.000000 2.000000 3.000000 Starting wfc are 12 atomic + 6 random wfc total cpu time spent up to now is 2.21 secs per-process dynamical memory: 19.4 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.00E-10, avg # of iterations = 14.1 total cpu time spent up to now is 13.17 secs End of band structure calculation k =-0.1250 0.1250 0.1250 band energies (ev): 5.8323 5.8729 11.5982 11.8247 11.8946 12.4177 12.6612 12.7476 12.9094 12.9418 13.5967 13.6200 35.2134 35.2379 38.9927 39.1152 41.0015 41.0228 k =-0.1250 0.1250 1.1250 band energies (ev): 9.7937 10.1909 10.2094 10.8864 12.8999 13.3325 13.6225 13.6923 14.1142 14.5808 16.8019 17.0434 24.9879 25.1854 26.3846 26.4794 30.0971 30.1146 k =-0.3750 0.3750-0.1250 band energies (ev): 8.5814 8.6280 11.2753 11.8474 11.9784 12.1582 12.5833 12.8003 12.9379 13.5830 13.7286 14.4999 27.1135 27.2800 32.6486 32.7158 39.6127 39.6736 k =-0.3750 0.3750 0.8750 band energies (ev): 10.3886 10.9612 11.0351 11.4995 11.5970 12.2623 12.5476 13.2341 13.3268 14.2139 17.7735 18.1098 21.2530 21.5428 27.2453 27.3741 34.3382 34.4027 k = 0.3750-0.3750 0.6250 band energies (ev): 9.6835 10.1793 11.5342 11.9965 12.1409 12.2292 12.7435 12.8073 13.5962 14.4650 15.5043 15.8936 20.5193 20.9038 33.7437 33.7518 36.0312 36.1014 k = 0.3750-0.3750 1.6250 band energies (ev): 9.0595 9.3334 11.7983 11.8983 12.3472 12.5510 12.6464 12.6732 13.3572 13.4110 14.2020 14.2515 23.0170 23.2907 36.9062 37.0619 39.1983 39.2476 k = 0.1250-0.1250 0.3750 band energies (ev): 7.3413 7.3666 11.2034 11.9714 12.0394 12.1829 12.7044 12.8448 13.0269 13.1833 13.4940 13.9257 31.2736 31.3753 36.2547 36.3334 36.7629 36.8199 k = 0.1250-0.1250 1.3750 band energies (ev): 9.3950 9.5452 10.6077 11.3311 12.0688 12.6597 12.7891 13.5004 13.5840 13.8259 14.3261 14.5243 28.1627 28.2800 31.5040 31.5739 32.3431 32.3984 k =-0.1250 0.6250 0.1250 band energies (ev): 9.3951 9.5451 10.6079 11.3310 12.0688 12.6597 12.7891 13.5004 13.5840 13.8257 14.3261 14.5245 28.1627 28.2800 31.5040 31.5738 32.3433 32.3982 k =-0.1250 0.6250 1.1250 band energies (ev): 10.4048 10.6650 10.8794 11.3120 11.6558 12.3340 12.9529 13.5516 13.6576 14.5059 19.0547 19.3251 22.3395 22.5391 26.0192 26.1742 28.3203 28.4163 k = 0.6250-0.1250 0.8750 band energies (ev): 10.4044 10.6647 10.8803 11.3124 11.6548 12.3334 12.9546 13.5577 13.6511 14.5059 19.0542 19.3254 22.3394 22.5392 26.0191 26.1741 28.3203 28.4164 k = 0.6250-0.1250 1.8750 band energies (ev): 9.3951 9.5451 10.6071 11.3319 12.0706 12.6488 12.7994 13.4883 13.6000 13.8173 14.3338 14.5202 28.1626 28.2801 31.5044 31.5735 32.3435 32.3980 k = 0.3750 0.1250 0.6250 band energies (ev): 10.0297 10.3509 11.0778 11.4490 11.6720 12.1385 12.5390 13.2327 13.2995 14.1288 15.3390 15.9197 24.1053 24.3122 29.7610 29.8515 32.9031 32.9746 k = 0.3750 0.1250 1.6250 band energies (ev): 8.5813 8.6281 11.2754 11.8473 11.9784 12.1582 12.5834 12.8003 12.9379 13.5831 13.7287 14.4997 27.1134 27.2801 32.6488 32.7156 39.6128 39.6735 k =-0.1250-0.8750 0.1250 band energies (ev): 9.7937 10.1911 10.2093 10.8862 12.8998 13.3326 13.6226 13.6923 14.1141 14.5808 16.8017 17.0436 24.9881 25.1852 26.3846 26.4794 30.0972 30.1144 k =-0.1250-0.8750 1.1250 band energies (ev): 9.7944 10.1902 10.2092 10.8868 12.8993 13.3334 13.6450 13.6651 14.1191 14.5799 16.8021 17.0434 24.9885 25.1851 26.3847 26.4793 30.0972 30.1145 k =-0.3750 0.3750 0.3750 band energies (ev): 9.0595 9.3334 11.7983 11.8983 12.3472 12.5510 12.6464 12.6732 13.3572 13.4110 14.2020 14.2515 23.0170 23.2907 36.9062 37.0619 39.1983 39.2476 k =-0.3750 0.3750 1.3750 band energies (ev): 9.6835 10.1793 11.5342 11.9965 12.1409 12.2292 12.7435 12.8073 13.5962 14.4650 15.5043 15.8936 20.5193 20.9038 33.7437 33.7518 36.0312 36.1014 k = 0.3750-0.3750 1.1250 band energies (ev): 10.3886 10.9612 11.0351 11.4995 11.5970 12.2623 12.5476 13.2341 13.3268 14.2139 17.7735 18.1098 21.2530 21.5428 27.2453 27.3741 34.3382 34.4027 k = 0.3750-0.3750 2.1250 band energies (ev): 8.5814 8.6280 11.2753 11.8474 11.9784 12.1582 12.5833 12.8003 12.9379 13.5830 13.7286 14.4999 27.1135 27.2800 32.6486 32.7158 39.6127 39.6736 k = 0.3750-0.1250 0.3750 band energies (ev): 8.5814 8.6280 11.2753 11.8474 11.9784 12.1582 12.5834 12.8003 12.9378 13.5831 13.7286 14.4998 27.1134 27.2801 32.6488 32.7156 39.6128 39.6734 k = 0.3750-0.1250 1.3750 band energies (ev): 10.0298 10.3508 11.0777 11.4488 11.6721 12.1387 12.5390 13.2326 13.2994 14.1289 15.3391 15.9196 24.1053 24.3122 29.7611 29.8515 32.9034 32.9744 k =-0.1250-0.3750 0.3750 band energies (ev): 8.5813 8.6281 11.2756 11.8482 11.9781 12.1578 12.5816 12.7942 12.9456 13.5897 13.7211 14.5003 27.1135 27.2801 32.6487 32.7157 39.6132 39.6730 k =-0.1250-0.3750 1.3750 band energies (ev): 10.0297 10.3509 11.0775 11.4511 11.6703 12.1391 12.5373 13.2390 13.2941 14.1288 15.3392 15.9195 24.1055 24.3122 29.7611 29.8515 32.9032 32.9746 k =-0.3750 0.6250-0.3750 band energies (ev): 9.6835 10.1793 11.5341 11.9966 12.1410 12.2293 12.7434 12.8072 13.5962 14.4650 15.5043 15.8936 20.5193 20.9037 33.7439 33.7516 36.0312 36.1015 k =-0.3750 0.6250 0.6250 band energies (ev): 9.6833 10.1794 11.5371 11.9744 12.1582 12.2407 12.7079 12.8333 13.5959 14.4649 15.5050 15.8933 20.5192 20.9038 33.7439 33.7517 36.0314 36.1012 k = 0.6250 0.3750-0.3750 band energies (ev): 9.6833 10.1795 11.5371 11.9745 12.1583 12.2407 12.7079 12.8333 13.5960 14.4649 15.5051 15.8932 20.5191 20.9038 33.7439 33.7517 36.0314 36.1012 k = 0.6250 0.3750 0.6250 band energies (ev): 9.6834 10.1794 11.5342 11.9965 12.1409 12.2293 12.7435 12.8072 13.5962 14.4650 15.5044 15.8935 20.5192 20.9038 33.7438 33.7517 36.0313 36.1013 k =-0.1250 0.3750-0.1250 band energies (ev): 7.3412 7.3667 11.2035 11.9712 12.0393 12.1828 12.7045 12.8449 13.0269 13.1834 13.4940 13.9257 31.2736 31.3753 36.2548 36.3333 36.7630 36.8198 k =-0.1250 0.3750 0.8750 band energies (ev): 10.4045 10.6646 10.8810 11.3111 11.6547 12.3357 12.9521 13.5539 13.6557 14.5059 19.0546 19.3250 22.3395 22.5392 26.0189 26.1742 28.3204 28.4164 k = 0.3750 0.1250-0.1250 band energies (ev): 7.3413 7.3665 11.2027 11.9741 12.0391 12.1833 12.6878 12.8719 13.0153 13.1782 13.4993 13.9245 31.2735 31.3754 36.2549 36.3331 36.7632 36.8197 k = 0.3750 0.1250 0.8750 band energies (ev): 10.4041 10.6647 10.8804 11.3125 11.6549 12.3332 12.9546 13.5577 13.6511 14.5059 19.0545 19.3252 22.3393 22.5393 26.0188 26.1744 28.3205 28.4162 k = 0.1250 0.1250 0.6250 band energies (ev): 9.3950 9.5452 10.6078 11.3311 12.0691 12.6596 12.7889 13.5004 13.5841 13.8258 14.3261 14.5244 28.1626 28.2801 31.5038 31.5740 32.3433 32.3983 k = 0.1250 0.1250 1.6250 band energies (ev): 7.3413 7.3666 11.2034 11.9713 12.0393 12.1829 12.7046 12.8450 13.0269 13.1833 13.4938 13.9257 31.2735 31.3753 36.2548 36.3333 36.7631 36.8197 k = 0.6250 0.1250-0.1250 band energies (ev): 9.3952 9.5451 10.6071 11.3319 12.0705 12.6489 12.7994 13.4883 13.6000 13.8173 14.3338 14.5201 28.1626 28.2801 31.5045 31.5735 32.3436 32.3979 k = 0.6250 0.1250 0.8750 band energies (ev): 10.4044 10.6647 10.8803 11.3124 11.6547 12.3334 12.9546 13.5577 13.6510 14.5059 19.0543 19.3253 22.3393 22.5392 26.0190 26.1741 28.3203 28.4164 k =-0.6250 0.8750-0.1250 band energies (ev): 10.4042 10.6647 10.8804 11.3125 11.6549 12.3332 12.9546 13.5577 13.6511 14.5059 19.0545 19.3252 22.3393 22.5393 26.0188 26.1744 28.3205 28.4162 k =-0.6250 0.8750 0.8750 band energies (ev): 7.3413 7.3666 11.2027 11.9741 12.0392 12.1833 12.6877 12.8718 13.0153 13.1782 13.4993 13.9245 31.2735 31.3754 36.2548 36.3332 36.7630 36.8198 k =-0.1250 0.8750 0.6250 band energies (ev): 10.4047 10.6650 10.8795 11.3120 11.6558 12.3339 12.9530 13.5516 13.6575 14.5059 19.0548 19.3251 22.3393 22.5393 26.0192 26.1742 28.3206 28.4161 k =-0.1250 0.8750 1.6250 band energies (ev): 10.4045 10.6647 10.8810 11.3110 11.6547 12.3357 12.9522 13.5538 13.6556 14.5059 19.0543 19.3253 22.3395 22.5392 26.0191 26.1741 28.3205 28.4162 k = 0.8750 0.6250-0.1250 band energies (ev): 10.4044 10.6647 10.8810 11.3111 11.6548 12.3356 12.9521 13.5539 13.6557 14.5059 19.0546 19.3250 22.3395 22.5392 26.0189 26.1743 28.3205 28.4163 k = 0.8750 0.6250 0.8750 band energies (ev): 7.3413 7.3666 11.2035 11.9712 12.0393 12.1828 12.7044 12.8450 13.0270 13.1834 13.4940 13.9257 31.2736 31.3753 36.2548 36.3332 36.7631 36.8197 k = 0.8750 0.1250 0.6250 band energies (ev): 10.4045 10.6648 10.8810 11.3110 11.6547 12.3357 12.9521 13.5538 13.6557 14.5059 19.0544 19.3252 22.3394 22.5393 26.0191 26.1740 28.3205 28.4162 k = 0.8750 0.1250 1.6250 band energies (ev): 10.4047 10.6650 10.8795 11.3120 11.6558 12.3339 12.9530 13.5516 13.6575 14.5059 19.0548 19.3250 22.3392 22.5393 26.0192 26.1741 28.3206 28.4161 k = 0.1250-0.6250 0.8750 band energies (ev): 10.4048 10.6650 10.8794 11.3120 11.6558 12.3340 12.9529 13.5516 13.6576 14.5059 19.0547 19.3251 22.3395 22.5391 26.0192 26.1742 28.3203 28.4163 k = 0.1250-0.6250 1.8750 band energies (ev): 9.3951 9.5451 10.6079 11.3310 12.0688 12.6597 12.7891 13.5004 13.5840 13.8257 14.3261 14.5245 28.1627 28.2800 31.5040 31.5738 32.3433 32.3982 k =-0.3750 0.6250 0.1250 band energies (ev): 10.0298 10.3508 11.0779 11.4488 11.6719 12.1387 12.5390 13.2326 13.2994 14.1289 15.3389 15.9198 24.1054 24.3122 29.7610 29.8515 32.9034 32.9744 k =-0.3750 0.6250 1.1250 band energies (ev): 10.0299 10.3506 11.0771 11.4510 11.6709 12.1395 12.5364 13.2474 13.2856 14.1290 15.3396 15.9195 24.1055 24.3121 29.7609 29.8517 32.9035 32.9744 k = 0.1250 0.6250 0.3750 band energies (ev): 10.0298 10.3508 11.0774 11.4510 11.6704 12.1391 12.5373 13.2390 13.2942 14.1288 15.3391 15.9196 24.1055 24.3122 29.7612 29.8515 32.9033 32.9744 k = 0.1250 0.6250 1.3750 band energies (ev): 10.3882 10.9598 11.0392 11.4902 11.6039 12.2657 12.5443 13.2250 13.3363 14.2135 17.7736 18.1097 21.2531 21.5428 27.2454 27.3741 34.3384 34.4025 k = 0.6250 0.3750 0.1250 band energies (ev): 10.0299 10.3506 11.0772 11.4509 11.6709 12.1396 12.5364 13.2473 13.2856 14.1290 15.3397 15.9194 24.1055 24.3121 29.7608 29.8517 32.9036 32.9743 k = 0.6250 0.3750 1.1250 band energies (ev): 10.0297 10.3509 11.0780 11.4487 11.6719 12.1388 12.5391 13.2326 13.2994 14.1289 15.3390 15.9197 24.1054 24.3122 29.7610 29.8516 32.9034 32.9744 k = 0.6250-0.1250 0.3750 band energies (ev): 10.0299 10.3506 11.0771 11.4510 11.6709 12.1395 12.5364 13.2473 13.2856 14.1290 15.3396 15.9195 24.1054 24.3122 29.7611 29.8514 32.9035 32.9744 k = 0.6250-0.1250 1.3750 band energies (ev): 10.3886 10.9611 11.0350 11.4995 11.5970 12.2624 12.5477 13.2340 13.3268 14.2140 17.7735 18.1098 21.2529 21.5429 27.2454 27.3740 34.3382 34.4026 k =-0.1250-0.3750 0.6250 band energies (ev): 10.0297 10.3509 11.0774 11.4511 11.6704 12.1390 12.5372 13.2391 13.2942 14.1287 15.3392 15.9195 24.1055 24.3122 29.7610 29.8516 32.9032 32.9745 k =-0.1250-0.3750 1.6250 band energies (ev): 8.5814 8.6281 11.2756 11.8482 11.9781 12.1580 12.5816 12.7941 12.9455 13.5898 13.7211 14.5003 27.1134 27.2801 32.6488 32.7156 39.6132 39.6730 k = 0.1250 0.1250-0.8750 band energies (ev): 9.7937 10.1909 10.2094 10.8863 12.8999 13.3326 13.6225 13.6923 14.1142 14.5808 16.8019 17.0433 24.9880 25.1853 26.3846 26.4795 30.0972 30.1145 k = 0.1250 0.1250 0.1250 band energies (ev): 5.8323 5.8729 11.5983 11.8247 11.8946 12.4177 12.6611 12.7476 12.9093 12.9418 13.5967 13.6200 35.2134 35.2379 38.9927 39.1151 41.0010 41.0235 k =-0.8750 0.1250-0.1250 band energies (ev): 9.7943 10.1902 10.2092 10.8868 12.8993 13.3334 13.6450 13.6651 14.1191 14.5799 16.8021 17.0434 24.9885 25.1850 26.3846 26.4794 30.0973 30.1144 k =-0.8750 0.1250 0.8750 band energies (ev): 9.7937 10.1911 10.2093 10.8862 12.8998 13.3326 13.6226 13.6923 14.1141 14.5809 16.8016 17.0436 24.9882 25.1851 26.3846 26.4795 30.0972 30.1145 k =-0.3750 1.1250-0.3750 band energies (ev): 10.3887 10.9610 11.0350 11.4995 11.5970 12.2624 12.5476 13.2341 13.3269 14.2139 17.7735 18.1098 21.2529 21.5429 27.2454 27.3740 34.3382 34.4027 k =-0.3750 1.1250 0.6250 band energies (ev): 10.0298 10.3507 11.0772 11.4510 11.6709 12.1395 12.5363 13.2475 13.2857 14.1290 15.3398 15.9194 24.1053 24.3122 29.7611 29.8515 32.9035 32.9744 k = 1.1250 0.3750-0.3750 band energies (ev): 10.3883 10.9597 11.0391 11.4902 11.6038 12.2657 12.5444 13.2249 13.3362 14.2136 17.7734 18.1098 21.2532 21.5427 27.2455 27.3741 34.3383 34.4026 k = 1.1250 0.3750 0.6250 band energies (ev): 10.0298 10.3508 11.0775 11.4511 11.6704 12.1390 12.5373 13.2391 13.2941 14.1288 15.3391 15.9196 24.1055 24.3121 29.7610 29.8516 32.9034 32.9744 the Fermi energy is 14.2816 ev Writing output data file ni_so.save Fixed quantization axis for GGA: 1.000000 0.000000 0.000000 it, count: 1 0 0 1.000000 2.000000 3.000000 bravais-lattice index = 2 lattice parameter (a_0) = 6.6500 a.u. unit-cell volume = 73.5199 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 27.0000 Ry charge density cut-off = 300.0000 Ry convergence threshold = 1.0E-14 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PW PBX PBC (1434) Noncollinear calculation with spin-orbit celldm(1)= 6.65000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Ni 58.6934 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 1.0000000 ) 8 Sym.Ops. (no q -> -q+G ) G cutoff = 336.0507 ( 6423 G-vectors) FFT grid: ( 27, 27, 27) G cutoff = 120.9783 ( 1411 G-vectors) smooth grid: ( 15, 15, 15) number of k points= 64 gaussian broad. (Ry)= 0.0200 ngauss = 1 cart. coord. in units 2pi/a_0 k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500 k( 2) = ( -0.1250000 0.1250000 1.1250000), wk = 0.0000000 k( 3) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0312500 k( 4) = ( -0.3750000 0.3750000 0.8750000), wk = 0.0000000 k( 5) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0312500 k( 6) = ( 0.3750000 -0.3750000 1.6250000), wk = 0.0000000 k( 7) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0312500 k( 8) = ( 0.1250000 -0.1250000 1.3750000), wk = 0.0000000 k( 9) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0312500 k( 10) = ( -0.1250000 0.6250000 1.1250000), wk = 0.0000000 k( 11) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0312500 k( 12) = ( 0.6250000 -0.1250000 1.8750000), wk = 0.0000000 k( 13) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0312500 k( 14) = ( 0.3750000 0.1250000 1.6250000), wk = 0.0000000 k( 15) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0312500 k( 16) = ( -0.1250000 -0.8750000 1.1250000), wk = 0.0000000 k( 17) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500 k( 18) = ( -0.3750000 0.3750000 1.3750000), wk = 0.0000000 k( 19) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0312500 k( 20) = ( 0.3750000 -0.3750000 2.1250000), wk = 0.0000000 k( 21) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0312500 k( 22) = ( 0.3750000 -0.1250000 1.3750000), wk = 0.0000000 k( 23) = ( -0.1250000 -0.3750000 0.3750000), wk = 0.0312500 k( 24) = ( -0.1250000 -0.3750000 1.3750000), wk = 0.0000000 k( 25) = ( -0.3750000 0.6250000 -0.3750000), wk = 0.0312500 k( 26) = ( -0.3750000 0.6250000 0.6250000), wk = 0.0000000 k( 27) = ( 0.6250000 0.3750000 -0.3750000), wk = 0.0312500 k( 28) = ( 0.6250000 0.3750000 0.6250000), wk = 0.0000000 k( 29) = ( -0.1250000 0.3750000 -0.1250000), wk = 0.0312500 k( 30) = ( -0.1250000 0.3750000 0.8750000), wk = 0.0000000 k( 31) = ( 0.3750000 0.1250000 -0.1250000), wk = 0.0312500 k( 32) = ( 0.3750000 0.1250000 0.8750000), wk = 0.0000000 k( 33) = ( 0.1250000 0.1250000 0.6250000), wk = 0.0312500 k( 34) = ( 0.1250000 0.1250000 1.6250000), wk = 0.0000000 k( 35) = ( 0.6250000 0.1250000 -0.1250000), wk = 0.0312500 k( 36) = ( 0.6250000 0.1250000 0.8750000), wk = 0.0000000 k( 37) = ( -0.6250000 0.8750000 -0.1250000), wk = 0.0312500 k( 38) = ( -0.6250000 0.8750000 0.8750000), wk = 0.0000000 k( 39) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0312500 k( 40) = ( -0.1250000 0.8750000 1.6250000), wk = 0.0000000 k( 41) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.0312500 k( 42) = ( 0.8750000 0.6250000 0.8750000), wk = 0.0000000 k( 43) = ( 0.8750000 0.1250000 0.6250000), wk = 0.0312500 k( 44) = ( 0.8750000 0.1250000 1.6250000), wk = 0.0000000 k( 45) = ( 0.1250000 -0.6250000 0.8750000), wk = 0.0312500 k( 46) = ( 0.1250000 -0.6250000 1.8750000), wk = 0.0000000 k( 47) = ( -0.3750000 0.6250000 0.1250000), wk = 0.0312500 k( 48) = ( -0.3750000 0.6250000 1.1250000), wk = 0.0000000 k( 49) = ( 0.1250000 0.6250000 0.3750000), wk = 0.0312500 k( 50) = ( 0.1250000 0.6250000 1.3750000), wk = 0.0000000 k( 51) = ( 0.6250000 0.3750000 0.1250000), wk = 0.0312500 k( 52) = ( 0.6250000 0.3750000 1.1250000), wk = 0.0000000 k( 53) = ( 0.6250000 -0.1250000 0.3750000), wk = 0.0312500 k( 54) = ( 0.6250000 -0.1250000 1.3750000), wk = 0.0000000 k( 55) = ( -0.1250000 -0.3750000 0.6250000), wk = 0.0312500 k( 56) = ( -0.1250000 -0.3750000 1.6250000), wk = 0.0000000 k( 57) = ( 0.1250000 0.1250000 -0.8750000), wk = 0.0312500 k( 58) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0000000 k( 59) = ( -0.8750000 0.1250000 -0.1250000), wk = 0.0312500 k( 60) = ( -0.8750000 0.1250000 0.8750000), wk = 0.0000000 k( 61) = ( -0.3750000 1.1250000 -0.3750000), wk = 0.0312500 k( 62) = ( -0.3750000 1.1250000 0.6250000), wk = 0.0000000 k( 63) = ( 1.1250000 0.3750000 -0.3750000), wk = 0.0312500 k( 64) = ( 1.1250000 0.3750000 0.6250000), wk = 0.0000000 PseudoPot. # 1 for Ni read from file Ni.rel-pbe-nd-rrkjus.UPF Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1195 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients Atomic displacements: There are 3 irreducible representations Representation 1 1 modes -B_1u To be done Representation 2 1 modes -B_2u To be done Representation 3 1 modes -B_3u To be done PHONON : 29.30s CPU time, 29.56s wall time Alpha used in Ewald sum = 2.8000 it, count: 1 0 0 1.000000 2.000000 3.000000 Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 33.3 secs av.it.: 5.2 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.581E-04 iter # 2 total cpu time : 36.3 secs av.it.: 8.6 thresh= 0.762E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.334E-04 iter # 3 total cpu time : 39.3 secs av.it.: 7.9 thresh= 0.578E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.331E-08 iter # 4 total cpu time : 42.2 secs av.it.: 8.2 thresh= 0.576E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.428E-10 iter # 5 total cpu time : 45.1 secs av.it.: 7.7 thresh= 0.655E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.133E-11 iter # 6 total cpu time : 48.0 secs av.it.: 7.9 thresh= 0.115E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.248E-13 iter # 7 total cpu time : 51.0 secs av.it.: 8.2 thresh= 0.157E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.454E-15 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 53.8 secs av.it.: 4.6 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.688E-05 iter # 2 total cpu time : 56.8 secs av.it.: 8.6 thresh= 0.262E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.255E-06 iter # 3 total cpu time : 59.9 secs av.it.: 8.6 thresh= 0.505E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.106E-08 iter # 4 total cpu time : 62.8 secs av.it.: 8.1 thresh= 0.326E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.404E-11 iter # 5 total cpu time : 65.7 secs av.it.: 7.8 thresh= 0.201E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.241E-12 iter # 6 total cpu time : 68.7 secs av.it.: 8.1 thresh= 0.491E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.146E-13 iter # 7 total cpu time : 71.7 secs av.it.: 8.2 thresh= 0.121E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.114E-15 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 74.5 secs av.it.: 4.5 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.688E-05 iter # 2 total cpu time : 77.5 secs av.it.: 8.6 thresh= 0.262E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.255E-06 iter # 3 total cpu time : 80.6 secs av.it.: 8.5 thresh= 0.505E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.107E-08 iter # 4 total cpu time : 83.5 secs av.it.: 8.1 thresh= 0.328E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.486E-11 iter # 5 total cpu time : 86.4 secs av.it.: 7.8 thresh= 0.220E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.311E-12 iter # 6 total cpu time : 89.4 secs av.it.: 8.1 thresh= 0.558E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.180E-13 iter # 7 total cpu time : 92.4 secs av.it.: 8.2 thresh= 0.134E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.186E-15 End of self-consistent calculation Convergence has been achieved Number of q in the star = 2 List of q in the star: 1 0.000000000 0.000000000 1.000000000 2 0.000000000 1.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 1.000000000 ) ************************************************************************** omega( 1) = 6.423592 [THz] = 214.269380 [cm-1] omega( 2) = 6.424947 [THz] = 214.314572 [cm-1] omega( 3) = 8.501805 [THz] = 283.591568 [cm-1] ************************************************************************** Mode symmetry, D_2h (mmm) [C_2h (2/m) ] magnetic point group: omega( 1 - 2) = 214.3 [cm-1] --> B_2u omega( 1 - 2) = 214.3 [cm-1] --> B_3u omega( 3 - 3) = 283.6 [cm-1] --> B_1u ************************************************************************** PWSCF : 90.02s CPU init_run : 2.20s CPU electrons : 10.97s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.10s CPU Called by electrons: c_bands : 10.96s CPU v_of_rho : 0.15s CPU ( 2 calls, 0.075 s avg) newd : 0.48s CPU ( 2 calls, 0.238 s avg) Called by c_bands: init_us_2 : 0.18s CPU ( 960 calls, 0.000 s avg) cegterg : 10.02s CPU ( 67 calls, 0.150 s avg) Called by *egterg: h_psi : 6.35s CPU ( 1036 calls, 0.006 s avg) s_psi : 5.22s CPU ( 14276 calls, 0.000 s avg) g_psi : 0.23s CPU ( 905 calls, 0.000 s avg) cdiaghg : 2.23s CPU ( 969 calls, 0.002 s avg) Called by h_psi: add_vuspsi : 2.23s CPU ( 7320 calls, 0.000 s avg) General routines calbec : 2.88s CPU ( 15876 calls, 0.000 s avg) cft3s : 32.99s CPU ( 347436 calls, 0.000 s avg) interpolate : 0.01s CPU ( 8 calls, 0.002 s avg) davcio : 0.02s CPU ( 3799 calls, 0.000 s avg) Parallel routines PHONON : 1m32.68s CPU time, 1m36.91s wall time INITIALIZATION: phq_setup : 0.37s CPU phq_init : 12.83s CPU phq_init : 12.83s CPU set_drhoc : 0.91s CPU ( 3 calls, 0.302 s avg) init_vloc : 0.01s CPU ( 2 calls, 0.003 s avg) init_us_1 : 3.38s CPU ( 2 calls, 1.689 s avg) newd : 0.48s CPU ( 2 calls, 0.238 s avg) dvanqq : 1.41s CPU drho : 10.94s CPU DYNAMICAL MATRIX: dynmat0 : 1.32s CPU phqscf : 62.06s CPU dynmatrix : 0.00s CPU phqscf : 62.06s CPU solve_linter : 61.49s CPU ( 3 calls, 20.497 s avg) drhodv : 0.55s CPU ( 3 calls, 0.184 s avg) dynmat0 : 1.32s CPU dynmat_us : 0.64s CPU d2ionq : 0.00s CPU dynmatcc : 0.68s CPU dynmat_us : 0.64s CPU addusdynmat : 0.04s CPU phqscf : 62.06s CPU solve_linter : 61.49s CPU ( 3 calls, 20.497 s avg) solve_linter : 61.49s CPU ( 3 calls, 20.497 s avg) dvqpsi_us : 1.59s CPU ( 96 calls, 0.017 s avg) ortho : 0.85s CPU ( 672 calls, 0.001 s avg) cgsolve : 38.33s CPU ( 672 calls, 0.057 s avg) incdrhoscf : 3.56s CPU ( 672 calls, 0.005 s avg) addusddens : 6.24s CPU ( 24 calls, 0.260 s avg) vpsifft : 2.72s CPU ( 576 calls, 0.005 s avg) dv_of_drho : 1.82s CPU ( 21 calls, 0.087 s avg) mix_pot : 0.22s CPU ( 21 calls, 0.010 s avg) psymdvscf : 0.17s CPU ( 21 calls, 0.008 s avg) newdq : 5.11s CPU ( 21 calls, 0.243 s avg) adddvscf : 0.45s CPU ( 576 calls, 0.001 s avg) drhodvus : 0.00s CPU ( 3 calls, 0.001 s avg) dvqpsi_us : 1.59s CPU ( 96 calls, 0.017 s avg) dvqpsi_us_on : 0.86s CPU ( 96 calls, 0.009 s avg) cgsolve : 38.33s CPU ( 672 calls, 0.057 s avg) ch_psi : 37.75s CPU ( 6284 calls, 0.006 s avg) ch_psi : 37.75s CPU ( 6284 calls, 0.006 s avg) h_psiq : 33.36s CPU ( 6284 calls, 0.005 s avg) last : 4.26s CPU ( 6284 calls, 0.001 s avg) h_psiq : 33.36s CPU ( 6284 calls, 0.005 s avg) firstfft : 13.03s CPU ( 58653 calls, 0.000 s avg) secondfft : 13.07s CPU ( 58653 calls, 0.000 s avg) add_vuspsi : 2.23s CPU ( 7320 calls, 0.000 s avg) incdrhoscf : 3.56s CPU ( 672 calls, 0.005 s avg) drhodvus : 0.00s CPU ( 3 calls, 0.001 s avg) General routines calbec : 2.88s CPU ( 15876 calls, 0.000 s avg) cft3s : 32.99s CPU ( 347436 calls, 0.000 s avg) cinterpolate : 0.27s CPU ( 180 calls, 0.002 s avg) davcio : 0.02s CPU ( 3799 calls, 0.000 s avg) write_rec : 0.10s CPU ( 24 calls, 0.004 s avg) PHonon/examples/example07/reference/pt.phX.out0000644000700200004540000004066512053145633020563 0ustar marsamoscm Program PHONON v.4.1a starts ... Today is 10Jul2009 at 17:30:53 Parallel version (MPI) Number of processors in use: 1 Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 30 npp = 30 ncplane = 900 Planes per process (smooth): nr3s= 20 npps= 20 ncplanes= 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 30 583 9409 20 241 2421 73 411 Calculation of q = 1.0000000 0.0000000 0.0000000 Planes per process (thick) : nr3 = 30 npp = 30 ncplane = 900 Planes per process (smooth): nr3s= 20 npps= 20 ncplanes= 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 30 583 9409 20 241 2421 91 609 bravais-lattice index = 2 lattice parameter (a_0) = 7.5500 a.u. unit-cell volume = 107.5922 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 30.0000 Ry charge density cutoff = 300.0000 Ry Exchange-correlation = SLA PW PBX PBC (1434) Non magnetic calculation with spin-orbit celldm(1)= 7.550000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Pt read from file Pt.rel-pbe-n-rrkjus.UPF Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1277 points, 6 beta functions with: l(1) = 2 l(2) = 2 l(3) = 2 l(4) = 2 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Pt 10.00 195.07800 Pt( 1.00) 48 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 Pt tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 6 gaussian broad. (Ry)= 0.0200 ngauss = 1 cart. coord. in units 2pi/a_0 k( 1) = ( -0.2500000 0.2500000 0.2500000), wk = 0.2500000 k( 2) = ( 0.7500000 0.2500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.5000000 k( 4) = ( 1.2500000 -0.2500000 0.7500000), wk = 0.0000000 k( 5) = ( 0.7500000 0.2500000 -0.2500000), wk = 0.2500000 k( 6) = ( 1.7500000 0.2500000 -0.2500000), wk = 0.0000000 G cutoff = 433.1671 ( 9409 G-vectors) FFT grid: ( 30, 30, 30) G cutoff = 173.2668 ( 2421 G-vectors) smooth grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 604, 18) NL pseudopotentials 0.12 Mb ( 302, 26) Each V/rho on FFT grid 0.41 Mb ( 27000) Each G-vector array 0.07 Mb ( 9409) G-vector shells 0.00 Mb ( 147) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.66 Mb ( 604, 72) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.01 Mb ( 26, 2, 18) The potential is recalculated from file : /home/dalcorso/tmp/_phPt_pbe.save/charge-density.dat Starting wfc are 12 atomic + 6 random wfc total cpu time spent up to now is 1.89 secs per-process dynamical memory: 19.0 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.00E-10, avg # of iterations = 15.3 total cpu time spent up to now is 4.02 secs End of band structure calculation k =-0.2500 0.2500 0.2500 band energies (ev): 8.9305 8.9305 12.7054 12.7054 12.9119 12.9119 14.1045 14.1045 15.2417 15.2417 15.8177 15.8177 29.8118 29.8118 34.7512 34.7512 38.2229 38.2229 k = 0.7500 0.2500 0.2500 band energies (ev): 10.8397 10.8397 11.8852 11.8852 13.3010 13.3010 14.8260 14.8260 16.8893 16.8893 19.5990 19.5990 23.8498 23.8498 30.2151 30.2151 32.4551 32.4551 k = 0.2500-0.2500 0.7500 band energies (ev): 10.8397 10.8397 11.8852 11.8852 13.3010 13.3010 14.8260 14.8260 16.8893 16.8893 19.5990 19.5990 23.8498 23.8498 30.2151 30.2151 32.4551 32.4551 k = 1.2500-0.2500 0.7500 band energies (ev): 10.8397 10.8397 11.8852 11.8852 13.3010 13.3010 14.8260 14.8260 16.8893 16.8893 19.5990 19.5990 23.8498 23.8498 30.2151 30.2151 32.4551 32.4551 k = 0.7500 0.2500-0.2500 band energies (ev): 10.8397 10.8397 11.8852 11.8852 13.3010 13.3010 14.8260 14.8260 16.8893 16.8893 19.5990 19.5990 23.8498 23.8498 30.2151 30.2151 32.4551 32.4551 k = 1.7500 0.2500-0.2500 band energies (ev): 8.9305 8.9305 12.7054 12.7054 12.9119 12.9119 14.1045 14.1045 15.2417 15.2417 15.8177 15.8177 29.8118 29.8118 34.7512 34.7512 38.2229 38.2229 the Fermi energy is 16.9441 ev Writing output data file Pt_pbe.save bravais-lattice index = 2 lattice parameter (a_0) = 7.5500 a.u. unit-cell volume = 107.5922 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 30.0000 Ry charge density cut-off = 300.0000 Ry convergence threshold = 1.0E-16 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PW PBX PBC (1434) Non magnetic calculation with spin-orbit celldm(1)= 7.55000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Pt 195.0780 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 1.0000000 0.0000000 0.0000000 ) 17 Sym.Ops. (with q -> -q+G ) G cutoff = 433.1671 ( 9409 G-vectors) FFT grid: ( 30, 30, 30) G cutoff = 173.2668 ( 2421 G-vectors) smooth grid: ( 20, 20, 20) number of k points= 6 gaussian broad. (Ry)= 0.0200 ngauss = 1 cart. coord. in units 2pi/a_0 k( 1) = ( -0.2500000 0.2500000 0.2500000), wk = 0.2500000 k( 2) = ( 0.7500000 0.2500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.5000000 k( 4) = ( 1.2500000 -0.2500000 0.7500000), wk = 0.0000000 k( 5) = ( 0.7500000 0.2500000 -0.2500000), wk = 0.2500000 k( 6) = ( 1.7500000 0.2500000 -0.2500000), wk = 0.0000000 PseudoPot. # 1 for Pt read from file Pt.rel-pbe-n-rrkjus.UPF Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1277 points, 6 beta functions with: l(1) = 2 l(2) = 2 l(3) = 2 l(4) = 2 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients Atomic displacements: There are 2 irreducible representations Representation 1 2 modes -E_u X_5' M_5' To be done Representation 2 1 modes -A_2u X_4' M_4' To be done PHONON : 9.00s CPU time, 9.14s wall time Alpha used in Ewald sum = 2.8000 Representation # 1 modes # 1 2 Self-consistent Calculation iter # 1 total cpu time : 11.9 secs av.it.: 7.7 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.347E-06 iter # 2 total cpu time : 14.3 secs av.it.: 14.5 thresh= 0.589E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.455E-07 iter # 3 total cpu time : 16.6 secs av.it.: 13.7 thresh= 0.213E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.419E-09 iter # 4 total cpu time : 18.9 secs av.it.: 13.5 thresh= 0.205E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.773E-12 iter # 5 total cpu time : 21.2 secs av.it.: 13.3 thresh= 0.879E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.677E-14 iter # 6 total cpu time : 23.4 secs av.it.: 12.5 thresh= 0.823E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.216E-15 iter # 7 total cpu time : 25.6 secs av.it.: 13.0 thresh= 0.147E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.420E-18 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 26.8 secs av.it.: 8.3 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.223E-04 iter # 2 total cpu time : 28.0 secs av.it.: 13.0 thresh= 0.472E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.240E-04 iter # 3 total cpu time : 29.2 secs av.it.: 12.0 thresh= 0.490E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.345E-08 iter # 4 total cpu time : 30.4 secs av.it.: 12.3 thresh= 0.588E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.153E-10 iter # 5 total cpu time : 31.6 secs av.it.: 11.3 thresh= 0.391E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.663E-12 iter # 6 total cpu time : 32.8 secs av.it.: 12.3 thresh= 0.814E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.131E-14 iter # 7 total cpu time : 34.0 secs av.it.: 12.3 thresh= 0.362E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.405E-17 End of self-consistent calculation Convergence has been achieved Number of q in the star = 3 List of q in the star: 1 1.000000000 0.000000000 0.000000000 2 0.000000000 0.000000000 1.000000000 3 0.000000000 1.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 1.000000000 0.000000000 0.000000000 ) ************************************************************************** omega( 1) = 3.476393 [THz] = 115.960766 [cm-1] omega( 2) = 3.476393 [THz] = 115.960766 [cm-1] omega( 3) = 5.398972 [THz] = 180.091508 [cm-1] ************************************************************************** Mode symmetry, D_4h(4/mmm) point group: omega( 1 - 2) = 116.0 [cm-1] --> E_u X_5' M_5' omega( 3 - 3) = 180.1 [cm-1] --> A_2u X_4' M_4' ************************************************************************** PWSCF : 31.92s CPU init_run : 1.89s CPU electrons : 2.13s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.06s CPU Called by electrons: c_bands : 2.13s CPU v_of_rho : 0.07s CPU ( 2 calls, 0.037 s avg) newd : 0.22s CPU ( 2 calls, 0.111 s avg) Called by c_bands: init_us_2 : 0.02s CPU ( 66 calls, 0.000 s avg) cegterg : 1.94s CPU ( 6 calls, 0.324 s avg) Called by *egterg: h_psi : 1.57s CPU ( 104 calls, 0.015 s avg) s_psi : 0.63s CPU ( 2189 calls, 0.000 s avg) g_psi : 0.04s CPU ( 92 calls, 0.000 s avg) cdiaghg : 0.22s CPU ( 98 calls, 0.002 s avg) Called by h_psi: add_vuspsi : 0.31s CPU ( 1115 calls, 0.000 s avg) General routines calbec : 0.51s CPU ( 2339 calls, 0.000 s avg) cft3s : 13.51s CPU ( 45620 calls, 0.000 s avg) interpolate : 0.02s CPU ( 8 calls, 0.002 s avg) davcio : 0.00s CPU ( 427 calls, 0.000 s avg) Parallel routines PHONON : 34.08s CPU time, 39.39s wall time INITIALIZATION: phq_setup : 0.11s CPU phq_init : 2.58s CPU phq_init : 2.58s CPU set_drhoc : 1.57s CPU ( 3 calls, 0.524 s avg) init_vloc : 0.01s CPU ( 2 calls, 0.003 s avg) init_us_1 : 3.05s CPU ( 2 calls, 1.524 s avg) newd : 0.22s CPU ( 2 calls, 0.111 s avg) dvanqq : 0.69s CPU drho : 1.14s CPU DYNAMICAL MATRIX: dynmat0 : 1.12s CPU phqscf : 23.95s CPU dynmatrix : 0.00s CPU phqscf : 23.95s CPU solve_linter : 23.90s CPU ( 2 calls, 11.951 s avg) drhodv : 0.04s CPU ( 2 calls, 0.019 s avg) dynmat0 : 1.12s CPU dynmat_us : 0.06s CPU d2ionq : 0.00s CPU dynmatcc : 1.06s CPU dynmat_us : 0.06s CPU addusdynmat : 0.02s CPU phqscf : 23.95s CPU solve_linter : 23.90s CPU ( 2 calls, 11.951 s avg) solve_linter : 23.90s CPU ( 2 calls, 11.951 s avg) dvqpsi_us : 0.26s CPU ( 9 calls, 0.029 s avg) ortho : 0.09s CPU ( 63 calls, 0.001 s avg) cgsolve : 12.62s CPU ( 63 calls, 0.200 s avg) incdrhoscf : 0.84s CPU ( 63 calls, 0.013 s avg) addusddens : 3.45s CPU ( 16 calls, 0.216 s avg) vpsifft : 0.75s CPU ( 54 calls, 0.014 s avg) dv_of_drho : 0.74s CPU ( 21 calls, 0.035 s avg) mix_pot : 0.28s CPU ( 14 calls, 0.020 s avg) psymdvscf : 0.44s CPU ( 14 calls, 0.031 s avg) newdq : 4.25s CPU ( 14 calls, 0.304 s avg) adddvscf : 0.04s CPU ( 54 calls, 0.001 s avg) drhodvus : 0.00s CPU ( 2 calls, 0.001 s avg) dvqpsi_us : 0.26s CPU ( 9 calls, 0.029 s avg) dvqpsi_us_on : 0.06s CPU ( 9 calls, 0.006 s avg) cgsolve : 12.62s CPU ( 63 calls, 0.200 s avg) ch_psi : 12.49s CPU ( 1011 calls, 0.012 s avg) ch_psi : 12.49s CPU ( 1011 calls, 0.012 s avg) h_psiq : 11.68s CPU ( 1011 calls, 0.012 s avg) last : 0.78s CPU ( 1011 calls, 0.001 s avg) h_psiq : 11.68s CPU ( 1011 calls, 0.012 s avg) firstfft : 5.34s CPU ( 8584 calls, 0.001 s avg) secondfft : 5.25s CPU ( 8584 calls, 0.001 s avg) add_vuspsi : 0.31s CPU ( 1115 calls, 0.000 s avg) incdrhoscf : 0.84s CPU ( 63 calls, 0.013 s avg) drhodvus : 0.00s CPU ( 2 calls, 0.001 s avg) General routines calbec : 0.51s CPU ( 2339 calls, 0.000 s avg) cft3s : 13.51s CPU ( 45620 calls, 0.000 s avg) cinterpolate : 0.37s CPU ( 171 calls, 0.002 s avg) davcio : 0.00s CPU ( 427 calls, 0.000 s avg) write_rec : 0.05s CPU ( 16 calls, 0.003 s avg) PHonon/examples/example07/reference/ni_so.phG.out0000644000700200004540000003260512053145633021221 0ustar marsamoscm Program PHONON v.4.1a starts ... Today is 10Jul2009 at 17:33:57 Parallel version (MPI) Number of processors in use: 1 Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 27 npp = 27 ncplane = 729 Planes per process (smooth): nr3s= 15 npps= 15 ncplanes= 225 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 27 451 6423 15 163 1411 61 331 Check: negative/imaginary core charge= -0.000003 0.000000 it, count: 1 0 0 1.000000 2.000000 3.000000 Fixed quantization axis for GGA: 1.000000 0.000000 0.000000 it, count: 1 0 0 1.000000 2.000000 3.000000 bravais-lattice index = 2 lattice parameter (a_0) = 6.6500 a.u. unit-cell volume = 73.5199 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 27.0000 Ry charge density cut-off = 300.0000 Ry convergence threshold = 1.0E-16 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PW PBX PBC (1434) Noncollinear calculation with spin-orbit celldm(1)= 6.65000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Ni 58.6934 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 16 Sym.Ops. (no q -> -q+G ) G cutoff = 336.0507 ( 6423 G-vectors) FFT grid: ( 27, 27, 27) G cutoff = 120.9783 ( 1411 G-vectors) smooth grid: ( 15, 15, 15) number of k points= 20 gaussian broad. (Ry)= 0.0200 ngauss = 1 cart. coord. in units 2pi/a_0 k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500 k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0625000 k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0625000 k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0625000 k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0625000 k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0625000 k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0625000 k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0625000 k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500 k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0625000 k( 11) = ( -0.1250000 -0.3750000 0.3750000), wk = 0.0312500 k( 12) = ( 0.6250000 0.3750000 -0.3750000), wk = 0.0312500 k( 13) = ( 0.3750000 0.1250000 -0.1250000), wk = 0.0312500 k( 14) = ( 0.6250000 0.1250000 -0.1250000), wk = 0.0312500 k( 15) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0625000 k( 16) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.0625000 k( 17) = ( 0.1250000 0.6250000 0.3750000), wk = 0.0625000 k( 18) = ( 0.6250000 0.3750000 0.1250000), wk = 0.0625000 k( 19) = ( -0.8750000 0.1250000 -0.1250000), wk = 0.0312500 k( 20) = ( 1.1250000 0.3750000 -0.3750000), wk = 0.0312500 PseudoPot. # 1 for Ni read from file Ni.rel-pbe-nd-rrkjus.UPF Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1195 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients Atomic displacements: There are 2 irreducible representations Representation 1 1 modes -A_2u X_4' M_4' To be done Representation 2 2 modes -E_u X_5' M_5' To be done PHONON : 11.53s CPU time, 11.66s wall time Alpha used in Ewald sum = 2.8000 it, count: 1 0 0 1.000000 2.000000 3.000000 Representation # 1 mode # 1 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 1 total cpu time : 14.5 secs av.it.: 4.1 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.270E-05 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 2 total cpu time : 16.3 secs av.it.: 8.3 thresh= 0.164E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.893E-08 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 3 total cpu time : 18.0 secs av.it.: 7.5 thresh= 0.945E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.877E-09 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 4 total cpu time : 19.8 secs av.it.: 7.7 thresh= 0.296E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.580E-11 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 5 total cpu time : 21.5 secs av.it.: 7.7 thresh= 0.241E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.920E-13 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 6 total cpu time : 23.3 secs av.it.: 7.8 thresh= 0.303E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.949E-15 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 7 total cpu time : 25.1 secs av.it.: 7.8 thresh= 0.308E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.376E-16 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 1 total cpu time : 28.5 secs av.it.: 4.2 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.674E-06 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 2 total cpu time : 32.3 secs av.it.: 8.9 thresh= 0.821E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.222E-08 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 3 total cpu time : 35.8 secs av.it.: 8.4 thresh= 0.471E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.216E-09 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 4 total cpu time : 39.4 secs av.it.: 8.5 thresh= 0.147E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.122E-11 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 5 total cpu time : 43.0 secs av.it.: 8.6 thresh= 0.110E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.192E-13 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 6 total cpu time : 46.6 secs av.it.: 8.6 thresh= 0.139E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.219E-15 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 7 total cpu time : 50.2 secs av.it.: 8.6 thresh= 0.148E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.685E-17 End of self-consistent calculation Convergence has been achieved Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** omega( 1) = -0.147585 [THz] = -4.922937 [cm-1] omega( 2) = -0.143540 [THz] = -4.788001 [cm-1] omega( 3) = -0.143540 [THz] = -4.788001 [cm-1] ************************************************************************** Mode symmetry, D_4h(4/mmm) [C_4h (4/m) ] magnetic point group: omega( 1 - 1) = -4.9 [cm-1] --> A_2u X_4' M_4' I omega( 2 - 3) = -4.8 [cm-1] --> E_u X_5' M_5' I ************************************************************************** PWSCF : 47.85s CPU Called by init_run: Called by electrons: v_of_rho : 0.07s CPU newd : 0.24s CPU Called by c_bands: init_us_2 : 0.07s CPU ( 420 calls, 0.000 s avg) Called by *egterg: s_psi : 2.89s CPU ( 8250 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 1.14s CPU ( 3915 calls, 0.000 s avg) General routines calbec : 1.72s CPU ( 9210 calls, 0.000 s avg) cft3s : 15.98s CPU ( 189620 calls, 0.000 s avg) interpolate : 0.01s CPU ( 4 calls, 0.001 s avg) davcio : 0.01s CPU ( 1930 calls, 0.000 s avg) Parallel routines PHONON : 50.51s CPU time, 54.16s wall time INITIALIZATION: phq_setup : 0.37s CPU phq_init : 8.48s CPU phq_init : 8.48s CPU set_drhoc : 0.91s CPU ( 3 calls, 0.303 s avg) init_vloc : 0.00s CPU init_us_1 : 1.66s CPU newd : 0.24s CPU dvanqq : 1.21s CPU drho : 6.81s CPU DYNAMICAL MATRIX: dynmat0 : 1.10s CPU phqscf : 37.87s CPU dynmatrix : 0.00s CPU phqscf : 37.87s CPU solve_linter : 37.61s CPU ( 2 calls, 18.806 s avg) drhodv : 0.25s CPU ( 2 calls, 0.127 s avg) dynmat0 : 1.10s CPU dynmat_us : 0.42s CPU d2ionq : 0.00s CPU dynmatcc : 0.68s CPU dynmat_us : 0.42s CPU addusdynmat : 0.04s CPU phqscf : 37.87s CPU solve_linter : 37.61s CPU ( 2 calls, 18.806 s avg) solve_linter : 37.61s CPU ( 2 calls, 18.806 s avg) dvqpsi_us : 0.91s CPU ( 60 calls, 0.015 s avg) ortho : 0.53s CPU ( 420 calls, 0.001 s avg) cgsolve : 21.97s CPU ( 420 calls, 0.052 s avg) incdrhoscf : 2.08s CPU ( 420 calls, 0.005 s avg) addusddens : 3.05s CPU ( 16 calls, 0.190 s avg) vpsifft : 1.50s CPU ( 360 calls, 0.004 s avg) dv_of_drho : 1.83s CPU ( 21 calls, 0.087 s avg) mix_pot : 0.24s CPU ( 14 calls, 0.017 s avg) ef_shift : 0.05s CPU ( 16 calls, 0.003 s avg) localdos : 0.71s CPU ( 2 calls, 0.354 s avg) psymdvscf : 0.30s CPU ( 14 calls, 0.021 s avg) newdq : 3.04s CPU ( 14 calls, 0.217 s avg) adddvscf : 0.29s CPU ( 360 calls, 0.001 s avg) drhodvus : 0.01s CPU ( 2 calls, 0.003 s avg) dvqpsi_us : 0.91s CPU ( 60 calls, 0.015 s avg) dvqpsi_us_on : 0.52s CPU ( 60 calls, 0.009 s avg) cgsolve : 21.97s CPU ( 420 calls, 0.052 s avg) ch_psi : 21.67s CPU ( 3915 calls, 0.006 s avg) ch_psi : 21.67s CPU ( 3915 calls, 0.006 s avg) h_psiq : 18.87s CPU ( 3915 calls, 0.005 s avg) last : 2.74s CPU ( 3915 calls, 0.001 s avg) h_psiq : 18.87s CPU ( 3915 calls, 0.005 s avg) firstfft : 7.48s CPU ( 36826 calls, 0.000 s avg) secondfft : 6.87s CPU ( 36826 calls, 0.000 s avg) add_vuspsi : 1.14s CPU ( 3915 calls, 0.000 s avg) incdrhoscf : 2.08s CPU ( 420 calls, 0.005 s avg) drhodvus : 0.01s CPU ( 2 calls, 0.003 s avg) General routines calbec : 1.72s CPU ( 9210 calls, 0.000 s avg) cft3s : 15.98s CPU ( 189620 calls, 0.000 s avg) cinterpolate : 0.27s CPU ( 188 calls, 0.001 s avg) davcio : 0.01s CPU ( 1930 calls, 0.000 s avg) write_rec : 0.05s CPU ( 16 calls, 0.003 s avg) PHonon/examples/example07/reference/pt.scf.out0000644000700200004540000002502312053145633020566 0ustar marsamoscm Program PWSCF v.4.1a starts ... Today is 10Jul2009 at 17:30:24 Parallel version (MPI) Number of processors in use: 1 For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW Current dimensions of program pwscf are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Waiting for input... Fixed quantization axis for GGA: 0.000000 0.000000 0.000000 Subspace diagonalization in iterative solution of the eigenvalue problem: Too few procs for parallel algorithm we need at least 4 procs per pool a serial algorithm will be used Planes per process (thick) : nr3 = 30 npp = 30 ncplane = 900 Planes per process (smooth): nr3s= 20 npps= 20 ncplanes= 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 30 583 9409 20 241 2421 73 411 Generating pointlists ... new r_m : 0.2917 bravais-lattice index = 2 lattice parameter (a_0) = 7.5500 a.u. unit-cell volume = 107.5922 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 30.0000 Ry charge density cutoff = 300.0000 Ry convergence threshold = 1.0E-12 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBX PBC (1434) Non magnetic calculation with spin-orbit celldm(1)= 7.550000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Pt read from file Pt.rel-pbe-n-rrkjus.UPF Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1277 points, 6 beta functions with: l(1) = 2 l(2) = 2 l(3) = 2 l(4) = 2 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Pt 10.00 195.07800 Pt( 1.00) 48 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 Pt tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 2 gaussian broad. (Ry)= 0.0200 ngauss = 1 cart. coord. in units 2pi/a_0 k( 1) = ( -0.2500000 0.2500000 0.2500000), wk = 0.2500000 k( 2) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.7500000 G cutoff = 433.1671 ( 9409 G-vectors) FFT grid: ( 30, 30, 30) G cutoff = 173.2668 ( 2421 G-vectors) smooth grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 604, 18) NL pseudopotentials 0.12 Mb ( 302, 26) Each V/rho on FFT grid 0.41 Mb ( 27000) Each G-vector array 0.07 Mb ( 9409) G-vector shells 0.00 Mb ( 147) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.66 Mb ( 604, 72) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.01 Mb ( 26, 2, 18) Arrays for rho mixing 3.30 Mb ( 27000, 8) Initial potential from superposition of free atoms starting charge 9.99986, renormalised to 10.00000 Starting wfc are 12 atomic + 6 random wfc total cpu time spent up to now is 2.18 secs per-process dynamical memory: 19.4 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.71E-05, avg # of iterations = 2.5 total cpu time spent up to now is 3.06 secs total energy = -90.21405578 Ry Harris-Foulkes estimate = -90.21462170 Ry estimated scf accuracy < 0.00190081 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-05, avg # of iterations = 2.0 total cpu time spent up to now is 3.54 secs total energy = -90.21436289 Ry Harris-Foulkes estimate = -90.21450696 Ry estimated scf accuracy < 0.00031565 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.16E-06, avg # of iterations = 2.0 total cpu time spent up to now is 4.01 secs total energy = -90.21443726 Ry Harris-Foulkes estimate = -90.21443766 Ry estimated scf accuracy < 0.00002735 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-07, avg # of iterations = 1.5 total cpu time spent up to now is 4.47 secs total energy = -90.21444000 Ry Harris-Foulkes estimate = -90.21444000 Ry estimated scf accuracy < 0.00000007 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.69E-10, avg # of iterations = 3.0 total cpu time spent up to now is 4.98 secs total energy = -90.21444011 Ry Harris-Foulkes estimate = -90.21444012 Ry estimated scf accuracy < 0.00000002 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-10, avg # of iterations = 1.0 total cpu time spent up to now is 5.43 secs total energy = -90.21444011 Ry Harris-Foulkes estimate = -90.21444012 Ry estimated scf accuracy < 1.8E-09 Ry iteration # 7 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-11, avg # of iterations = 2.0 total cpu time spent up to now is 5.91 secs total energy = -90.21444011 Ry Harris-Foulkes estimate = -90.21444011 Ry estimated scf accuracy < 6.9E-12 Ry iteration # 8 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.95E-14, avg # of iterations = 2.0 total cpu time spent up to now is 6.38 secs total energy = -90.21444011 Ry Harris-Foulkes estimate = -90.21444011 Ry estimated scf accuracy < 1.8E-12 Ry iteration # 9 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-14, avg # of iterations = 2.0 total cpu time spent up to now is 6.85 secs End of self-consistent calculation k =-0.2500 0.2500 0.2500 ( 302 PWs) bands (ev): 8.9305 8.9305 12.7054 12.7054 12.9119 12.9119 14.1045 14.1045 15.2417 15.2417 15.8177 15.8177 29.8118 29.8118 34.7512 34.7512 38.2229 38.2230 k = 0.2500-0.2500 0.7500 ( 298 PWs) bands (ev): 10.8397 10.8397 11.8852 11.8852 13.3010 13.3010 14.8260 14.8260 16.8893 16.8893 19.5990 19.5990 23.8498 23.8498 30.2151 30.2151 32.4551 32.4551 the Fermi energy is 16.9441 ev ! total energy = -90.21444011 Ry Harris-Foulkes estimate = -90.21444011 Ry estimated scf accuracy < 2.8E-15 Ry The total energy is the sum of the following terms: one-electron contribution = 16.16438157 Ry hartree contribution = 4.16682736 Ry xc contribution = -49.81526547 Ry ewald contribution = -60.72664999 Ry smearing contrib. (-TS) = -0.00373359 Ry convergence has been achieved in 9 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 Writing output data file Pt_pbe.save PWSCF : 7.43s CPU time, 7.66s wall time init_run : 2.09s CPU electrons : 4.67s CPU forces : 0.47s CPU Called by init_run: wfcinit : 0.05s CPU potinit : 0.06s CPU Called by electrons: c_bands : 1.51s CPU ( 10 calls, 0.151 s avg) sum_band : 1.50s CPU ( 10 calls, 0.150 s avg) v_of_rho : 0.39s CPU ( 10 calls, 0.039 s avg) newd : 1.14s CPU ( 10 calls, 0.114 s avg) mix_rho : 0.13s CPU ( 10 calls, 0.013 s avg) Called by c_bands: init_us_2 : 0.01s CPU ( 44 calls, 0.000 s avg) cegterg : 1.43s CPU ( 20 calls, 0.072 s avg) Called by *egterg: h_psi : 1.22s CPU ( 68 calls, 0.018 s avg) s_psi : 0.03s CPU ( 68 calls, 0.000 s avg) g_psi : 0.02s CPU ( 46 calls, 0.000 s avg) cdiaghg : 0.08s CPU ( 64 calls, 0.001 s avg) Called by h_psi: add_vuspsi : 0.03s CPU ( 68 calls, 0.000 s avg) General routines calbec : 0.04s CPU ( 90 calls, 0.000 s avg) cft3s : 1.67s CPU ( 4832 calls, 0.000 s avg) interpolate : 0.16s CPU ( 80 calls, 0.002 s avg) davcio : 0.00s CPU ( 64 calls, 0.000 s avg) Parallel routines PHonon/examples/example07/reference/ni.scf.out0000644000700200004540000006465512053145633020567 0ustar marsamoscm Program PWSCF v.4.1a starts ... Today is 10Jul2009 at 17:31:33 Parallel version (MPI) Number of processors in use: 1 For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW Current dimensions of program pwscf are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Waiting for input... file Ni.pbe-nd-rrkjus.UPF: wavefunction(s) 4S renormalized Fixed quantization axis for GGA: 0.000000 1.000000 0.000000 Subspace diagonalization in iterative solution of the eigenvalue problem: Too few procs for parallel algorithm we need at least 4 procs per pool a serial algorithm will be used Planes per process (thick) : nr3 = 27 npp = 27 ncplane = 729 Planes per process (smooth): nr3s= 15 npps= 15 ncplanes= 225 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 27 451 6423 15 163 1411 61 331 Generating pointlists ... new r_m : 0.2917 bravais-lattice index = 2 lattice parameter (a_0) = 6.6500 a.u. unit-cell volume = 73.5199 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 27.0000 Ry charge density cutoff = 300.0000 Ry convergence threshold = 1.0E-12 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBE PBE (1434) Noncollinear calculation without spin-orbit celldm(1)= 6.650000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Ni read from file Ni.pbe-nd-rrkjus.UPF Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1203 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ni 10.00 58.69340 Ni( 1.00) 16 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 20 gaussian broad. (Ry)= 0.0200 ngauss = 1 cart. coord. in units 2pi/a_0 k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500 k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0625000 k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0625000 k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0625000 k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0312500 k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0625000 k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0625000 k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0312500 k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500 k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0625000 k( 11) = ( 0.3750000 -0.1250000 -0.3750000), wk = 0.0312500 k( 12) = ( -0.3750000 0.6250000 0.3750000), wk = 0.0312500 k( 13) = ( -0.1250000 0.3750000 0.1250000), wk = 0.0312500 k( 14) = ( 0.6250000 0.1250000 -0.1250000), wk = 0.0625000 k( 15) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0625000 k( 16) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.0625000 k( 17) = ( 0.1250000 0.6250000 0.3750000), wk = 0.0625000 k( 18) = ( 0.6250000 0.3750000 0.1250000), wk = 0.0625000 k( 19) = ( -0.8750000 0.1250000 -0.1250000), wk = 0.0625000 k( 20) = ( -0.3750000 1.1250000 0.3750000), wk = 0.0312500 G cutoff = 336.0507 ( 6423 G-vectors) FFT grid: ( 27, 27, 27) G cutoff = 120.9783 ( 1411 G-vectors) smooth grid: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 358, 18) NL pseudopotentials 0.05 Mb ( 179, 18) Each V/rho on FFT grid 0.30 Mb ( 19683) Each G-vector array 0.05 Mb ( 6423) G-vector shells 0.00 Mb ( 115) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.39 Mb ( 358, 72) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.01 Mb ( 18, 2, 18) Arrays for rho mixing 2.40 Mb ( 19683, 8) Check: negative/imaginary core charge= -0.000020 0.000000 Initial potential from superposition of free atoms starting charge 9.99954, renormalised to 10.00000 it, count: 1 0 0 1.000000 2.000000 3.000000 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 8.914567 magnetization : 0.000000 4.457284 0.000000 magnetization/charge: 0.000000 0.500000 0.000000 polar coord.: r, theta, phi [deg] : 4.457284 90.000000 90.000000 ============================================================================== Starting wfc are 12 atomic + 6 random wfc total cpu time spent up to now is 1.61 secs per-process dynamical memory: 16.2 Mb Self-consistent Calculation iteration # 1 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 it, count: 1 0 0 1.000000 2.000000 3.000000 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 8.526114 magnetization : 0.000000 2.473004 0.000000 magnetization/charge: 0.000000 0.290051 0.000000 polar coord.: r, theta, phi [deg] : 2.473004 90.000000 90.000000 ============================================================================== total cpu time spent up to now is 2.88 secs total energy = -85.61976875 Ry Harris-Foulkes estimate = -85.78370169 Ry estimated scf accuracy < 0.59971802 Ry total magnetization = 0.00 1.62 0.00 Bohr mag/cell absolute magnetization = 1.64 Bohr mag/cell iteration # 2 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 2.0 it, count: 1 0 0 1.000000 2.000000 3.000000 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 8.728386 magnetization : 0.000000 1.915008 0.000000 magnetization/charge: 0.000000 0.219400 0.000000 polar coord.: r, theta, phi [deg] : 1.915008 90.000000 90.000000 ============================================================================== total cpu time spent up to now is 3.81 secs total energy = -85.74815624 Ry Harris-Foulkes estimate = -86.04363284 Ry estimated scf accuracy < 0.80818068 Ry total magnetization = 0.00 0.69 0.00 Bohr mag/cell absolute magnetization = 0.75 Bohr mag/cell iteration # 3 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 1.1 it, count: 1 0 0 1.000000 2.000000 3.000000 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 8.734672 magnetization : 0.000000 0.685571 0.000000 magnetization/charge: 0.000000 0.078488 0.000000 polar coord.: r, theta, phi [deg] : 0.685571 90.000000 90.000000 ============================================================================== total cpu time spent up to now is 4.61 secs total energy = -85.88839494 Ry Harris-Foulkes estimate = -85.86946715 Ry estimated scf accuracy < 0.02469975 Ry total magnetization = 0.00 0.86 0.00 Bohr mag/cell absolute magnetization = 1.01 Bohr mag/cell iteration # 4 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-04, avg # of iterations = 1.5 it, count: 1 0 0 1.000000 2.000000 3.000000 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 8.735772 magnetization : 0.000000 0.728669 0.000000 magnetization/charge: 0.000000 0.083412 0.000000 polar coord.: r, theta, phi [deg] : 0.728669 90.000000 90.000000 ============================================================================== total cpu time spent up to now is 5.41 secs total energy = -85.89653344 Ry Harris-Foulkes estimate = -85.89640673 Ry estimated scf accuracy < 0.00054177 Ry total magnetization = 0.00 0.69 0.00 Bohr mag/cell absolute magnetization = 0.82 Bohr mag/cell iteration # 5 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.42E-06, avg # of iterations = 2.8 it, count: 1 0 0 1.000000 2.000000 3.000000 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 8.739437 magnetization : 0.000000 0.733385 0.000000 magnetization/charge: 0.000000 0.083917 0.000000 polar coord.: r, theta, phi [deg] : 0.733385 90.000000 90.000000 ============================================================================== total cpu time spent up to now is 6.32 secs total energy = -85.89674715 Ry Harris-Foulkes estimate = -85.89669690 Ry estimated scf accuracy < 0.00002095 Ry total magnetization = 0.00 0.69 0.00 Bohr mag/cell absolute magnetization = 0.80 Bohr mag/cell iteration # 6 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-07, avg # of iterations = 2.0 it, count: 1 0 0 1.000000 2.000000 3.000000 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 8.739150 magnetization : 0.000000 0.729293 0.000000 magnetization/charge: 0.000000 0.083451 0.000000 polar coord.: r, theta, phi [deg] : 0.729293 90.000000 90.000000 ============================================================================== total cpu time spent up to now is 7.21 secs total energy = -85.89676737 Ry Harris-Foulkes estimate = -85.89676402 Ry estimated scf accuracy < 0.00000491 Ry total magnetization = 0.00 0.69 0.00 Bohr mag/cell absolute magnetization = 0.79 Bohr mag/cell iteration # 7 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.91E-08, avg # of iterations = 1.9 it, count: 1 0 0 1.000000 2.000000 3.000000 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 8.738981 magnetization : 0.000000 0.733772 0.000000 magnetization/charge: 0.000000 0.083965 0.000000 polar coord.: r, theta, phi [deg] : 0.733772 90.000000 90.000000 ============================================================================== total cpu time spent up to now is 8.05 secs total energy = -85.89676953 Ry Harris-Foulkes estimate = -85.89676882 Ry estimated scf accuracy < 0.00000107 Ry total magnetization = 0.00 0.69 0.00 Bohr mag/cell absolute magnetization = 0.79 Bohr mag/cell iteration # 8 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-08, avg # of iterations = 2.2 it, count: 1 0 0 1.000000 2.000000 3.000000 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 8.739177 magnetization : 0.000000 0.730310 0.000000 magnetization/charge: 0.000000 0.083567 0.000000 polar coord.: r, theta, phi [deg] : 0.730310 90.000000 90.000000 ============================================================================== total cpu time spent up to now is 8.89 secs total energy = -85.89676966 Ry Harris-Foulkes estimate = -85.89676977 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 0.00 0.69 0.00 Bohr mag/cell absolute magnetization = 0.79 Bohr mag/cell iteration # 9 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.75E-10, avg # of iterations = 2.2 it, count: 1 0 0 1.000000 2.000000 3.000000 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 8.739026 magnetization : 0.000000 0.733000 0.000000 magnetization/charge: 0.000000 0.083877 0.000000 polar coord.: r, theta, phi [deg] : 0.733000 90.000000 90.000000 ============================================================================== total cpu time spent up to now is 9.82 secs total energy = -85.89676981 Ry Harris-Foulkes estimate = -85.89676970 Ry estimated scf accuracy < 0.00000021 Ry total magnetization = 0.00 0.69 0.00 Bohr mag/cell absolute magnetization = 0.79 Bohr mag/cell iteration # 10 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.75E-10, avg # of iterations = 2.0 it, count: 1 0 0 1.000000 2.000000 3.000000 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 8.739047 magnetization : 0.000000 0.732641 0.000000 magnetization/charge: 0.000000 0.083835 0.000000 polar coord.: r, theta, phi [deg] : 0.732641 90.000000 90.000000 ============================================================================== total cpu time spent up to now is 10.70 secs total energy = -85.89676983 Ry Harris-Foulkes estimate = -85.89676983 Ry estimated scf accuracy < 4.0E-09 Ry total magnetization = 0.00 0.69 0.00 Bohr mag/cell absolute magnetization = 0.79 Bohr mag/cell iteration # 11 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.00E-11, avg # of iterations = 1.1 it, count: 1 0 0 1.000000 2.000000 3.000000 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 8.739046 magnetization : 0.000000 0.732678 0.000000 magnetization/charge: 0.000000 0.083840 0.000000 polar coord.: r, theta, phi [deg] : 0.732678 90.000000 90.000000 ============================================================================== total cpu time spent up to now is 11.49 secs total energy = -85.89676983 Ry Harris-Foulkes estimate = -85.89676983 Ry estimated scf accuracy < 9.5E-11 Ry total magnetization = 0.00 0.69 0.00 Bohr mag/cell absolute magnetization = 0.79 Bohr mag/cell iteration # 12 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.48E-13, avg # of iterations = 1.4 it, count: 1 0 0 1.000000 2.000000 3.000000 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 8.739045 magnetization : 0.000000 0.732691 0.000000 magnetization/charge: 0.000000 0.083841 0.000000 polar coord.: r, theta, phi [deg] : 0.732691 90.000000 90.000000 ============================================================================== total cpu time spent up to now is 12.28 secs total energy = -85.89676983 Ry Harris-Foulkes estimate = -85.89676983 Ry estimated scf accuracy < 6.4E-12 Ry total magnetization = 0.00 0.69 0.00 Bohr mag/cell absolute magnetization = 0.79 Bohr mag/cell iteration # 13 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.39E-14, avg # of iterations = 1.5 it, count: 1 0 0 1.000000 2.000000 3.000000 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 8.739045 magnetization : 0.000000 0.732691 0.000000 magnetization/charge: 0.000000 0.083841 0.000000 polar coord.: r, theta, phi [deg] : 0.732691 90.000000 90.000000 ============================================================================== total cpu time spent up to now is 13.05 secs End of self-consistent calculation k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev): 5.8245 5.8691 11.5861 11.8445 11.8445 12.4414 12.7266 12.7266 12.8767 12.8767 13.5943 13.5943 35.2154 35.2396 38.9858 39.1149 41.0571 41.0571 k =-0.3750 0.3750-0.1250 ( 171 PWs) bands (ev): 8.5760 8.6214 11.2604 11.8472 11.9888 12.1422 12.5911 12.7665 12.9254 13.5913 13.6868 14.4941 27.1066 27.2783 32.6468 32.7147 39.6089 39.6745 k = 0.3750-0.3750 0.6250 ( 172 PWs) bands (ev): 9.6700 10.1807 11.5294 11.9963 12.1361 12.2060 12.7457 12.7903 13.5684 14.4652 15.4905 15.8884 20.5037 20.9014 33.7471 33.7528 36.0292 36.0975 k = 0.1250-0.1250 0.3750 ( 169 PWs) bands (ev): 7.3337 7.3627 11.1872 11.9947 12.0404 12.1506 12.7075 12.8314 13.0158 13.1524 13.4830 13.9135 31.2713 31.3758 36.2547 36.3334 36.7659 36.8252 k =-0.1250 0.6250 0.1250 ( 178 PWs) bands (ev): 9.3897 9.5393 10.5910 11.3395 12.0588 12.7030 12.7242 13.4952 13.5714 13.7975 14.3251 14.5126 28.1586 28.2786 31.5089 31.5783 32.3303 32.3843 k = 0.6250-0.1250 0.8750 ( 179 PWs) bands (ev): 10.3963 10.6511 10.8787 11.3192 11.6342 12.3413 12.9296 13.5295 13.6405 14.5087 19.0430 19.3202 22.3295 22.5344 26.0132 26.1700 28.3127 28.4085 k = 0.3750 0.1250 0.6250 ( 174 PWs) bands (ev): 10.0199 10.3483 11.0650 11.4389 11.6736 12.1542 12.5045 13.2468 13.2529 14.1294 15.3183 15.9155 24.0962 24.3089 29.7577 29.8492 32.8995 32.9695 k =-0.1250-0.8750 0.1250 ( 176 PWs) bands (ev): 9.7868 10.1746 10.2063 10.8927 12.8808 13.3187 13.6373 13.6496 14.1046 14.5799 16.7912 17.0376 24.9832 25.1826 26.3768 26.4723 30.0889 30.1026 k =-0.3750 0.3750 0.3750 ( 174 PWs) bands (ev): 9.0495 9.3301 11.8388 11.8388 12.3406 12.5970 12.5970 12.6754 13.3545 13.3545 14.2216 14.2216 23.0055 23.2883 36.9017 37.0640 39.2803 39.2803 k = 0.3750-0.3750 1.1250 ( 176 PWs) bands (ev): 10.3742 10.9676 11.0277 11.5077 11.5679 12.2770 12.5161 13.2421 13.2830 14.2140 17.7603 18.1048 21.2405 21.5392 27.2399 27.3701 34.3340 34.3960 k = 0.3750-0.1250-0.3750 ( 171 PWs) bands (ev): 8.5760 8.6214 11.2604 11.8472 11.9888 12.1422 12.5911 12.7665 12.9254 13.5913 13.6868 14.4941 27.1066 27.2783 32.6468 32.7147 39.6089 39.6745 k =-0.3750 0.6250 0.3750 ( 172 PWs) bands (ev): 9.6700 10.1807 11.5294 11.9963 12.1361 12.2060 12.7457 12.7903 13.5684 14.4652 15.4905 15.8884 20.5037 20.9014 33.7471 33.7528 36.0292 37.2115 k =-0.1250 0.3750 0.1250 ( 169 PWs) bands (ev): 7.3337 7.3627 11.1872 11.9947 12.0404 12.1506 12.7075 12.8314 13.0158 13.1524 13.4830 13.9135 31.2713 31.3758 36.2547 36.3334 36.7659 36.8252 k = 0.6250 0.1250-0.1250 ( 178 PWs) bands (ev): 9.3897 9.5393 10.5910 11.3395 12.0588 12.7030 12.7242 13.4952 13.5714 13.7975 14.3251 14.5126 28.1586 28.2786 31.5089 31.5783 32.3303 32.3843 k =-0.1250 0.8750 0.6250 ( 179 PWs) bands (ev): 10.3963 10.6511 10.8787 11.3192 11.6342 12.3413 12.9296 13.5295 13.6405 14.5087 19.0430 19.3202 22.3295 22.5344 26.0132 26.1700 28.3127 28.4085 k = 0.8750 0.6250-0.1250 ( 179 PWs) bands (ev): 10.3963 10.6511 10.8787 11.3192 11.6342 12.3413 12.9296 13.5295 13.6405 14.5087 19.0430 19.3202 22.3295 22.5344 26.0132 26.1700 28.3127 28.4085 k = 0.1250 0.6250 0.3750 ( 174 PWs) bands (ev): 10.0199 10.3483 11.0650 11.4389 11.6736 12.1542 12.5045 13.2468 13.2529 14.1294 15.3183 15.9155 24.0962 24.3089 29.7577 29.8492 32.8995 32.9695 k = 0.6250 0.3750 0.1250 ( 174 PWs) bands (ev): 10.0199 10.3483 11.0650 11.4389 11.6736 12.1542 12.5045 13.2468 13.2529 14.1294 15.3183 15.9155 24.0962 24.3089 29.7577 29.8492 32.8995 32.9695 k =-0.8750 0.1250-0.1250 ( 176 PWs) bands (ev): 9.7868 10.1746 10.2063 10.8927 12.8808 13.3187 13.6373 13.6496 14.1046 14.5799 16.7912 17.0376 24.9832 25.1826 26.3768 26.4723 30.0889 30.1026 k =-0.3750 1.1250 0.3750 ( 176 PWs) bands (ev): 10.3742 10.9676 11.0277 11.5077 11.5679 12.2770 12.5161 13.2421 13.2830 14.2140 17.7603 18.1048 21.2405 21.5392 27.2399 27.3701 34.3340 34.3960 the Fermi energy is 14.2797 ev ! total energy = -85.89676983 Ry Harris-Foulkes estimate = -85.89676983 Ry estimated scf accuracy < 2.3E-15 Ry The total energy is the sum of the following terms: one-electron contribution = -2.06718652 Ry hartree contribution = 15.23678485 Ry xc contribution = -30.12083708 Ry ewald contribution = -68.94529435 Ry smearing contrib. (-TS) = -0.00023673 Ry total magnetization = 0.00 0.69 0.00 Bohr mag/cell absolute magnetization = 0.79 Bohr mag/cell convergence has been achieved in 13 iterations Forces acting on atoms (Ry/au): it, count: 1 0 0 1.000000 2.000000 3.000000 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 Writing output data file ni.save PWSCF : 13.47s CPU time, 14.22s wall time init_run : 1.53s CPU electrons : 11.44s CPU forces : 0.26s CPU Called by init_run: wfcinit : 0.19s CPU potinit : 0.10s CPU Called by electrons: c_bands : 6.93s CPU ( 13 calls, 0.533 s avg) sum_band : 2.55s CPU ( 13 calls, 0.196 s avg) v_of_rho : 1.05s CPU ( 14 calls, 0.075 s avg) newd : 0.63s CPU ( 14 calls, 0.045 s avg) mix_rho : 0.14s CPU ( 13 calls, 0.011 s avg) Called by c_bands: init_us_2 : 0.08s CPU ( 560 calls, 0.000 s avg) cegterg : 6.67s CPU ( 260 calls, 0.026 s avg) Called by *egterg: h_psi : 4.85s CPU ( 804 calls, 0.006 s avg) s_psi : 0.13s CPU ( 804 calls, 0.000 s avg) g_psi : 0.12s CPU ( 524 calls, 0.000 s avg) cdiaghg : 0.92s CPU ( 784 calls, 0.001 s avg) Called by h_psi: add_vuspsi : 0.15s CPU ( 804 calls, 0.000 s avg) General routines calbec : 0.16s CPU ( 1084 calls, 0.000 s avg) cft3s : 4.87s CPU ( 53875 calls, 0.000 s avg) interpolate : 0.16s CPU ( 108 calls, 0.001 s avg) davcio : 0.01s CPU ( 820 calls, 0.000 s avg) Parallel routines PHonon/examples/example07/run_example0000755000700200004540000001620212053145633017146 0ustar marsamoscm#!/bin/sh # run from directory where this script is cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname EXAMPLE_DIR=`pwd` # check whether echo has the -e option if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi $ECHO $ECHO "$EXAMPLE_DIR : starting" $ECHO $ECHO "This example tests pw.x and ph.x in several cases that require " $ECHO "the noncollinear or the spin-orbit part of the code together " $ECHO "with the gga." $ECHO "ph.x is used to calculate the phonons at X and Gamma of fcc-Pt with gga," $ECHO "and to calculate the phonons at X and Gamma of fcc-Ni to test" $ECHO "the magnetic case with gga with or without spin-orbit " # set the needed environment variables . ../../../environment_variables # required executables and pseudopotentials BIN_LIST="pw.x ph.x" PSEUDO_LIST="Pt.rel-pbe-n-rrkjus.UPF Ni.rel-pbe-nd-rrkjus.UPF Ni.pbe-nd-rrkjus.UPF" $ECHO $ECHO " executables directory: $BIN_DIR" $ECHO " pseudo directory: $PSEUDO_DIR" $ECHO " temporary directory: $TMP_DIR" $ECHO $ECHO " checking that needed directories and files exist...\c" # check for directories for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do if test ! -d $DIR ; then $ECHO $ECHO "ERROR: $DIR not existent or not a directory" $ECHO "Aborting" exit 1 fi done for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do if test ! -d $DIR ; then mkdir $DIR fi done cd $EXAMPLE_DIR/results # check for executables for FILE in $BIN_LIST ; do if test ! -x $BIN_DIR/$FILE ; then $ECHO $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable" $ECHO "Aborting" exit 1 fi done # check for pseudopotentials for FILE in $PSEUDO_LIST ; do if test ! -r $PSEUDO_DIR/$FILE ; then $ECHO $ECHO "Downloading $FILE to $PSEUDO_DIR...\c" $WGET $PSEUDO_DIR/$FILE $NETWORK_PSEUDO/$FILE 2> /dev/null fi if test $? != 0; then $ECHO $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable" $ECHO "Aborting" exit 1 fi done $ECHO " done" # how to run executables PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX" PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX" $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO " running ph.x as: $PH_COMMAND" $ECHO # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/* $ECHO " done" # self-consistent calculation. This example demonstrates the use of spin-orbit # together with gga-pbe in the nonmagnetic case cat > pt.scf.in << EOF Pt Pt &control calculation = 'scf' restart_mode='from_scratch', prefix='Pt_pbe', tprnfor = .true., pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' / &system ibrav= 2, celldm(1) =7.55, nat= 1, ntyp= 1, lspinorb=.true., noncolin=.true., starting_magnetization=0.0, occupations='smearing', degauss=0.02, smearing='mp', ecutwfc =30.0, ecutrho =300.0, / &electrons mixing_beta = 0.7, conv_thr = 1.0d-12 / ATOMIC_SPECIES Pt 0.0 Pt.rel-pbe-n-rrkjus.UPF ATOMIC_POSITIONS Pt 0.0000000 0.00000000 0.0 K_POINTS AUTOMATIC 2 2 2 1 1 1 EOF $ECHO " running scf pw.x for Pt with gga-pbe and spin-orbit coupling...\c" $PW_COMMAND < pt.scf.in > pt.scf.out check_failure $? $ECHO " done" # Phonon at gamma. This example demonstrates the use of spin-orbit # together with gga-pbe. Phonon at gamma. cat > pt.phG.in << EOF phonons of Pt at Gamma &inputph prefix='Pt_pbe', outdir='$TMP_DIR' fildyn='ptdyn', tr2_ph=1.0d-16, / 0.0 0.0 0.0 EOF $ECHO " running ph.x at Gamma for Pt with gga-pbe and spin-orbit coupling...\c" $PH_COMMAND < pt.phG.in > pt.phG.out check_failure $? $ECHO " done" # Phonon at X. This example demonstrates the use of spin-orbit # together with gga-pbe. cat > pt.phX.in << EOF phonons of Pt at X &inputph prefix='Pt_pbe', outdir='$TMP_DIR' fildyn='ptdyn', tr2_ph=1.0d-16, / 1.0 0.0 0.0 EOF $ECHO " running ph.x at X for Pt with gga-pbe and spin-orbit coupling...\c" $PH_COMMAND < pt.phX.in > pt.phX.out check_failure $? $ECHO " done" # # self-consistent calculation. This example demonstrates the use of the # noncollinear calculation together with gga-pbe in the spin-polarized case. # cat > ni.scf.in << EOF &control calculation='scf' restart_mode='from_scratch', tprnfor = .true. prefix='ni', pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' / &system ibrav=2, celldm(1) =6.65, nat= 1, ntyp= 1, nr1=27, nr2=27, nr3=27, noncolin=.true., starting_magnetization(1)=0.5, degauss=0.02, smearing='mp', angle1(1)=90 angle2(1)=90 occupations='smearing', ecutwfc =27.0 ecutrho =300.0 / &electrons conv_thr = 1.0d-12 mixing_beta = 0.7 / ATOMIC_SPECIES Ni 0.0 Ni.pbe-nd-rrkjus.UPF ATOMIC_POSITIONS Ni 0.00 0.00 0.00 K_POINTS AUTOMATIC 4 4 4 1 1 1 EOF $ECHO " running scf pw.x for noncollinear Ni with gga-pbe...\c" $PW_COMMAND < ni.scf.in > ni.scf.out check_failure $? $ECHO " done" # The phonon at gamma cat > ni.phG.in << EOF phonons of Ni at Gamma &inputph tr2_ph=1.0d-16, prefix='ni', fildyn='niG.dyn', outdir='$TMP_DIR' / 0.0 0.0 0.0 EOF $ECHO " running ph.x at Gamma for noncollinear Ni with gga-pbe...\c" $PH_COMMAND < ni.phG.in > ni.phG.out check_failure $? $ECHO " done" # Phonon at X cat > ni.phX.in << EOF phonons of Ni at X &inputph tr2_ph=1.0d-16, prefix='ni', fildyn='nix.dyn', outdir='$TMP_DIR/' / 0.0 0.0 1.0 EOF $ECHO " running ph.x at X for noncollinear Ni with gga-pbe...\c" $PH_COMMAND < ni.phX.in > ni.phX.out check_failure $? $ECHO " done" # self-consistent calculation. This example demonstrates the use of the # noncollinear calculations together with gga-pbe and spin-orbit # in the spin-polarized case. cat > ni_so.scf.in << EOF &control calculation='scf' restart_mode='from_scratch', tprnfor = .true. prefix='ni_so', pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' / &system ibrav=2, celldm(1) =6.65, nat= 1, ntyp= 1, nr1=27, nr2=27, nr3=27, lspinorb=.true., noncolin=.true., starting_magnetization(1)=0.5, degauss=0.02, angle1(1)=90, smearing='mp', occupations='smearing', ecutwfc =27.0 ecutrho =300.0 / &electrons conv_thr = 1.0d-12 mixing_beta = 0.7 / ATOMIC_SPECIES Ni 0.0 Ni.rel-pbe-nd-rrkjus.UPF ATOMIC_POSITIONS Ni 0.00 0.00 0.00 K_POINTS AUTOMATIC 4 4 4 1 1 1 EOF $ECHO " running scf pw.x for Ni with gga-pbe and spin-orbit...\c" $PW_COMMAND < ni_so.scf.in > ni_so.scf.out check_failure $? $ECHO " done" # The phonon at gamma cat > ni_so.phG.in << EOF phonons of Ni at Gamma &inputph tr2_ph=1.0d-16, prefix='ni_so', fildyn='niG.dyn', outdir='$TMP_DIR' / 0.0 0.0 0.0 EOF $ECHO " running ph.x at Gamma for Ni with gga-pbe and spin_orbit...\c" $PH_COMMAND < ni_so.phG.in > ni_so.phG.out check_failure $? $ECHO " done" # The phonon at X cat > ni_so.phX.in << EOF phonons of Ni at X &inputph tr2_ph=1.0d-14, prefix='ni_so', fildyn='nix.dyn', outdir='$TMP_DIR/' / 0.0 0.0 1.0 EOF $ECHO " running ph.x at X for Ni with gga-pbe with spin-orbit...\c" $PH_COMMAND < ni_so.phX.in > ni_so.phX.out check_failure $? $ECHO " done" $ECHO $ECHO "$EXAMPLE_DIR: done" PHonon/examples/example07/run_xml_example0000755000700200004540000002674712053145633020045 0ustar marsamoscm#!/bin/sh # run from directory where this script is cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname EXAMPLE_DIR=`pwd` # check whether echo has the -e option if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi $ECHO $ECHO "$EXAMPLE_DIR : starting" $ECHO $ECHO "This example tests pw.x and ph.x in several cases that require " $ECHO "the noncollinear or the spin-orbit part of the code together " $ECHO "with the gga." $ECHO "ph.x is used to calculate the phonons at X and Gamma of fcc-Pt with gga," $ECHO "and to calculate the phonons at X and Gamma of fcc-Ni to test" $ECHO "the magnetic case with gga with or without spin-orbit " # set the needed environment variables . ../../../environment_variables # required executables and pseudopotentials BIN_LIST="pw.x ph.x" PSEUDO_LIST="Pt.rel-pbe-n-rrkjus.UPF Ni.rel-pbe-nd-rrkjus.UPF Ni.pbe-nd-rrkjus.UPF" $ECHO $ECHO " executables directory: $BIN_DIR" $ECHO " pseudo directory: $PSEUDO_DIR" $ECHO " temporary directory: $TMP_DIR" $ECHO $ECHO " checking that needed directories and files exist...\c" # check for directories for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do if test ! -d $DIR ; then $ECHO $ECHO "ERROR: $DIR not existent or not a directory" $ECHO "Aborting" exit 1 fi done for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do if test ! -d $DIR ; then mkdir $DIR fi done cd $EXAMPLE_DIR/results # check for executables for FILE in $BIN_LIST ; do if test ! -x $BIN_DIR/$FILE ; then $ECHO $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable" $ECHO "Aborting" exit 1 fi done # check for pseudopotentials for FILE in $PSEUDO_LIST ; do if test ! -r $PSEUDO_DIR/$FILE ; then $ECHO $ECHO "Downloading $FILE to $PSEUDO_DIR...\c" $WGET $PSEUDO_DIR/$FILE \ http://www.quantum-espresso.org/pseudo/1.3/UPF/$FILE 2> /dev/null fi if test $? != 0; then $ECHO $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable" $ECHO "Aborting" exit 1 fi done $ECHO " done" # how to run executables PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX" PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX" $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO " running ph.x as: $PH_COMMAND" $ECHO # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/* $ECHO " done" # self-consistent calculation. This example demonstrates the use of spin-orbit # together with gga-pbe in the nonmagnetic case cat > pt.scf.xml << EOF 0.0 0.0 0.0 0.0 0.0 0.0 Pt.rel-pbe-n-rrkjus.UPF 0.0 0.0000000 0.00000000 0.0 from_scratch $PSEUDO_DIR/ $TMP_DIR/ true 30.0 300.0 0.7 1.0d-12 smearing mp 0.02 true true 2 2 2 1 1 1 EOF $ECHO " running scf pw.x for Pt with gga-pbe and spin-orbit coupling...\c" $PW_COMMAND < pt.scf.xml > pt.scf.out check_failure $? $ECHO " done" # Phonon at gamma. This example demonstrates the use of spin-orbit # together with gga-pbe. Phonon at gamma. cat > pt.phG.in << EOF phonons of Pt at Gamma &inputph prefix='Pt_pbe', outdir='$TMP_DIR' fildyn='ptdyn', tr2_ph=1.0d-16, / 0.0 0.0 0.0 EOF $ECHO " running ph.x at Gamma for Pt with gga-pbe and spin-orbit coupling...\c" $PH_COMMAND < pt.phG.in > pt.phG.out check_failure $? $ECHO " done" # Phonon at X. This example demonstrates the use of spin-orbit # together with gga-pbe. cat > pt.phX.in << EOF phonons of Pt at X &inputph prefix='Pt_pbe', outdir='$TMP_DIR' fildyn='ptdyn', tr2_ph=1.0d-16, / 1.0 0.0 0.0 EOF $ECHO " running ph.x at X for Pt with gga-pbe and spin-orbit coupling...\c" $PH_COMMAND < pt.phX.in > pt.phX.out check_failure $? $ECHO " done" # # self-consistent calculation. This example demonstrates the use of the # noncollinear calculation together with gga-pbe in the spin-polarized case. # cat > ni.scf.xml << EOF 0.0 0.0 0.0 0.0 0.0 0.0 Ni.pbe-nd-rrkjus.UPF 0.5 90.0 90.0 0.00 0.00 0.00 from_scratch $PSEUDO_DIR/ $TMP_DIR/ true 27.0 300.0 0.7 1.0d-12 smearing mp 0.02 true 4 4 4 1 1 1 EOF $ECHO " running scf pw.x for noncollinear Ni with gga-pbe...\c" $PW_COMMAND < ni.scf.xml > ni.scf.out check_failure $? $ECHO " done" # The phonon at gamma cat > ni.phG.in << EOF phonons of Ni at Gamma &inputph tr2_ph=1.0d-16, prefix='ni', fildyn='niG.dyn', outdir='$TMP_DIR' / 0.0 0.0 0.0 EOF $ECHO " running ph.x at Gamma for noncollinear Ni with gga-pbe...\c" $PH_COMMAND < ni.phG.in > ni.phG.out check_failure $? $ECHO " done" # Phonon at X cat > ni.phX.in << EOF phonons of Ni at X &inputph tr2_ph=1.0d-16, prefix='ni', fildyn='nix.dyn', outdir='$TMP_DIR/' / 0.0 0.0 1.0 EOF $ECHO " running ph.x at X for noncollinear Ni with gga-pbe...\c" $PH_COMMAND < ni.phX.in > ni.phX.out check_failure $? $ECHO " done" # self-consistent calculation. This example demonstrates the use of the # noncollinear calculations together with gga-pbe and spin-orbit # in the spin-polarized case. cat > ni_so.scf.xml << EOF 0.0 0.0 0.0 0.0 0.0 0.0 Ni.rel-pbe-nd-rrkjus.UPF 0.5 90.0 0.00 0.00 0.00 from_scratch $PSEUDO_DIR/ $TMP_DIR/ true 27.0 300.0 0.7 1.0d-12 smearing mp 0.02 true true 4 4 4 1 1 1 EOF $ECHO " running scf pw.x for Ni with gga-pbe and spin-orbit...\c" $PW_COMMAND < ni_so.scf.xml > ni_so.scf.out check_failure $? $ECHO " done" # The phonon at gamma cat > ni_so.phG.in << EOF phonons of Ni at Gamma &inputph tr2_ph=1.0d-16, prefix='ni_so', fildyn='niG.dyn', outdir='$TMP_DIR' / 0.0 0.0 0.0 EOF $ECHO " running ph.x at Gamma for Ni with gga-pbe and spin_orbit...\c" $PH_COMMAND < ni_so.phG.in > ni_so.phG.out check_failure $? $ECHO " done" # The phonon at X cat > ni_so.phX.in << EOF phonons of Ni at X &inputph tr2_ph=1.0d-14, prefix='ni_so', fildyn='nix.dyn', outdir='$TMP_DIR/' / 0.0 0.0 1.0 EOF $ECHO " running ph.x at X for Ni with gga-pbe with spin-orbit...\c" $PH_COMMAND < ni_so.phX.in > ni_so.phX.out check_failure $? $ECHO " done" $ECHO $ECHO "$EXAMPLE_DIR: done" PHonon/examples/example07/README0000644000700200004540000000225212053145633015561 0ustar marsamoscmThis example tests pw.x and ph.x in several cases that require the noncollinear or the spin-orbit part of the code together with the gga. ph.x is used to calculate the phonons at X and Gamma of fcc-Pt with gga, and to calculate the phonons at X and Gamma of fcc-Ni to test the magnetic case with gga with or without spin-orbit. The calculation proceeds as follows: 1) make a self-consistent calculation for fcc-Pt (input=pt.scf.in, output=pt.scf.out). 2) make a phonon calculation at the Gamma point (input=pt.phG.in, output=pt.phG.out). 3) make a phonon calculation at X (input=pt.phX.in, output=pt.phX.out). 4) make a self-consistent calculation for fcc-Ni in the noncollinear case (input=ni.scf.in, output=ni.scf.out). 5) make a phonon calculation at the Gamma point (input=ni.phG.in, output=ni.phG.out). 6) make a phonon calculation at X (input=ni.phX.in, output=ni.phX.out). 7) make a self-consistent calculation for fully relativistic fcc-Ni (input=ni_so.scf.in, output=ni_so.scf.out). 8) make a phonon calculation at the Gamma point (input=ni_so.phG.in, output=ni_so.phG.out). 9) make a phonon calculation at X (input=ni_so.phX.in, output=ni_so.phX.out). PHonon/examples/example01/0000755000700200004540000000000012053440301014660 5ustar marsamoscmPHonon/examples/example01/reference/0000755000700200004540000000000012053440303016620 5ustar marsamoscmPHonon/examples/example01/reference/si.scf.out0000644000700200004540000002316412053145632020553 0ustar marsamoscm Program PWSCF v.4.1a starts ... Today is 10Jul2009 at 21:16:45 Parallel version (MPI) Number of processors in use: 1 For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW Current dimensions of program pwscf are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Waiting for input... Subspace diagonalization in iterative solution of the eigenvalue problem: Too few procs for parallel algorithm we need at least 4 procs per pool a serial algorithm will be used Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 253 2733 20 253 2733 85 531 bravais-lattice index = 2 lattice parameter (a_0) = 10.2000 a.u. unit-cell volume = 265.3020 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 18.0000 Ry charge density cutoff = 72.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.200000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Si read from file Si.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 431 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Si 4.00 28.08600 Si( 1.00) 48 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 10 cart. coord. in units 2pi/a_0 k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0625000 k( 2) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1875000 k( 3) = ( 0.1250000 0.1250000 0.6250000), wk = 0.1875000 k( 4) = ( 0.1250000 0.1250000 0.8750000), wk = 0.1875000 k( 5) = ( 0.1250000 0.3750000 0.3750000), wk = 0.1875000 k( 6) = ( 0.1250000 0.3750000 0.6250000), wk = 0.3750000 k( 7) = ( 0.1250000 0.3750000 0.8750000), wk = 0.3750000 k( 8) = ( 0.1250000 0.6250000 0.6250000), wk = 0.1875000 k( 9) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0625000 k( 10) = ( 0.3750000 0.3750000 0.6250000), wk = 0.1875000 G cutoff = 189.7462 ( 2733 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 350, 4) NL pseudopotentials 0.04 Mb ( 350, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2733) G-vector shells 0.00 Mb ( 65) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.09 Mb ( 350, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) Arrays for rho mixing 0.98 Mb ( 8000, 8) Initial potential from superposition of free atoms starting charge 7.99901, renormalised to 8.00000 Starting wfc are 8 atomic wfcs total cpu time spent up to now is 0.15 secs per-process dynamical memory: 8.1 Mb Self-consistent Calculation iteration # 1 ecut= 18.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.75E-04, avg # of iterations = 1.0 total cpu time spent up to now is 0.33 secs total energy = -15.84097415 Ry Harris-Foulkes estimate = -15.86197052 Ry estimated scf accuracy < 0.06141563 Ry iteration # 2 ecut= 18.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.68E-04, avg # of iterations = 1.0 total cpu time spent up to now is 0.40 secs total energy = -15.84406636 Ry Harris-Foulkes estimate = -15.84437081 Ry estimated scf accuracy < 0.00214295 Ry iteration # 3 ecut= 18.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-05, avg # of iterations = 2.5 total cpu time spent up to now is 0.50 secs total energy = -15.84451020 Ry Harris-Foulkes estimate = -15.84454237 Ry estimated scf accuracy < 0.00007086 Ry iteration # 4 ecut= 18.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.86E-07, avg # of iterations = 2.1 total cpu time spent up to now is 0.60 secs total energy = -15.84452620 Ry Harris-Foulkes estimate = -15.84452929 Ry estimated scf accuracy < 0.00000682 Ry iteration # 5 ecut= 18.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.52E-08, avg # of iterations = 2.0 total cpu time spent up to now is 0.70 secs total energy = -15.84452724 Ry Harris-Foulkes estimate = -15.84452726 Ry estimated scf accuracy < 0.00000006 Ry iteration # 6 ecut= 18.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.18E-10, avg # of iterations = 2.7 total cpu time spent up to now is 0.81 secs End of self-consistent calculation k = 0.1250 0.1250 0.1250 ( 335 PWs) bands (ev): -5.6039 4.6467 5.9568 5.9568 k = 0.1250 0.1250 0.3750 ( 338 PWs) bands (ev): -5.0584 3.0175 4.9012 4.9909 k = 0.1250 0.1250 0.6250 ( 337 PWs) bands (ev): -3.9883 1.3106 3.5165 3.9919 k = 0.1250 0.1250 0.8750 ( 343 PWs) bands (ev): -2.4615 -0.5936 2.7226 3.5069 k = 0.1250 0.3750 0.3750 ( 341 PWs) bands (ev): -4.5395 1.5909 3.8905 5.4636 k = 0.1250 0.3750 0.6250 ( 340 PWs) bands (ev): -3.5491 0.3750 2.8565 4.2745 k = 0.1250 0.3750 0.8750 ( 347 PWs) bands (ev): -2.2719 -0.7033 2.0783 3.2106 k = 0.1250 0.6250 0.6250 ( 344 PWs) bands (ev): -2.8220 -0.4390 2.1614 4.3230 k = 0.3750 0.3750 0.3750 ( 350 PWs) bands (ev): -4.0849 0.2304 5.1432 5.1432 k = 0.3750 0.3750 0.6250 ( 343 PWs) bands (ev): -3.3347 -0.5842 3.9340 4.6556 ! total energy = -15.84452726 Ry Harris-Foulkes estimate = -15.84452726 Ry estimated scf accuracy < 8.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 4.79352695 Ry hartree contribution = 1.07664132 Ry xc contribution = -4.81493686 Ry ewald contribution = -16.89975867 Ry convergence has been achieved in 6 iterations Writing output data file si.save PWSCF : 0.91s CPU time, 0.95s wall time init_run : 0.10s CPU electrons : 0.66s CPU Called by init_run: wfcinit : 0.06s CPU potinit : 0.00s CPU Called by electrons: c_bands : 0.53s CPU ( 7 calls, 0.076 s avg) sum_band : 0.10s CPU ( 7 calls, 0.014 s avg) v_of_rho : 0.01s CPU ( 7 calls, 0.002 s avg) mix_rho : 0.01s CPU ( 7 calls, 0.001 s avg) Called by c_bands: init_us_2 : 0.02s CPU ( 150 calls, 0.000 s avg) cegterg : 0.52s CPU ( 70 calls, 0.007 s avg) Called by *egterg: h_psi : 0.51s CPU ( 213 calls, 0.002 s avg) g_psi : 0.01s CPU ( 133 calls, 0.000 s avg) cdiaghg : 0.02s CPU ( 193 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.00s CPU ( 213 calls, 0.000 s avg) General routines calbec : 0.01s CPU ( 213 calls, 0.000 s avg) cft3s : 0.53s CPU ( 1978 calls, 0.000 s avg) davcio : 0.00s CPU ( 220 calls, 0.000 s avg) Parallel routines PHonon/examples/example01/reference/si.phX.out0000644000700200004540000005552212053145632020542 0ustar marsamoscm Program PHONON v.4.1a starts ... Today is 10Jul2009 at 21:16:23 Parallel version (MPI) Number of processors in use: 1 Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 253 2733 20 253 2733 85 531 Calculation of q = 1.0000000 0.0000000 0.0000000 Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 253 2733 20 253 2733 109 725 bravais-lattice index = 2 lattice parameter (a_0) = 10.2000 a.u. unit-cell volume = 265.3020 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 18.0000 Ry charge density cutoff = 72.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.200000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Si read from file Si.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 431 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Si 4.00 28.08000 Si( 1.00) 48 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 40 cart. coord. in units 2pi/a_0 k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0625000 k( 2) = ( 1.1250000 0.1250000 0.1250000), wk = 0.0000000 k( 3) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1250000 k( 4) = ( 1.1250000 0.1250000 0.3750000), wk = 0.0000000 k( 5) = ( 0.1250000 0.1250000 0.6250000), wk = 0.1250000 k( 6) = ( 1.1250000 0.1250000 0.6250000), wk = 0.0000000 k( 7) = ( 0.1250000 0.1250000 0.8750000), wk = 0.1250000 k( 8) = ( 1.1250000 0.1250000 0.8750000), wk = 0.0000000 k( 9) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0625000 k( 10) = ( 1.1250000 0.3750000 0.3750000), wk = 0.0000000 k( 11) = ( 0.1250000 0.3750000 0.6250000), wk = 0.1250000 k( 12) = ( 1.1250000 0.3750000 0.6250000), wk = 0.0000000 k( 13) = ( 0.1250000 0.3750000 0.8750000), wk = 0.1250000 k( 14) = ( 1.1250000 0.3750000 0.8750000), wk = 0.0000000 k( 15) = ( 0.1250000 0.6250000 0.6250000), wk = 0.0625000 k( 16) = ( 1.1250000 0.6250000 0.6250000), wk = 0.0000000 k( 17) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0625000 k( 18) = ( 1.3750000 0.3750000 0.3750000), wk = 0.0000000 k( 19) = ( 0.3750000 0.3750000 0.6250000), wk = 0.1250000 k( 20) = ( 1.3750000 0.3750000 0.6250000), wk = 0.0000000 k( 21) = ( 0.3750000 0.1250000 0.1250000), wk = 0.0625000 k( 22) = ( 1.3750000 0.1250000 0.1250000), wk = 0.0000000 k( 23) = ( 0.6250000 0.1250000 0.1250000), wk = 0.0625000 k( 24) = ( 1.6250000 0.1250000 0.1250000), wk = 0.0000000 k( 25) = ( 0.8750000 0.1250000 0.1250000), wk = 0.0625000 k( 26) = ( 1.8750000 0.1250000 0.1250000), wk = 0.0000000 k( 27) = ( 0.3750000 0.3750000 0.1250000), wk = 0.1250000 k( 28) = ( 1.3750000 0.3750000 0.1250000), wk = 0.0000000 k( 29) = ( 0.3750000 0.6250000 0.1250000), wk = 0.1250000 k( 30) = ( 1.3750000 0.6250000 0.1250000), wk = 0.0000000 k( 31) = ( 0.6250000 0.1250000 0.3750000), wk = 0.1250000 k( 32) = ( 1.6250000 0.1250000 0.3750000), wk = 0.0000000 k( 33) = ( 0.3750000 0.8750000 0.1250000), wk = 0.1250000 k( 34) = ( 1.3750000 0.8750000 0.1250000), wk = 0.0000000 k( 35) = ( 0.8750000 0.1250000 0.3750000), wk = 0.1250000 k( 36) = ( 1.8750000 0.1250000 0.3750000), wk = 0.0000000 k( 37) = ( 0.6250000 0.6250000 0.1250000), wk = 0.1250000 k( 38) = ( 1.6250000 0.6250000 0.1250000), wk = 0.0000000 k( 39) = ( 0.6250000 0.3750000 0.3750000), wk = 0.0625000 k( 40) = ( 1.6250000 0.3750000 0.3750000), wk = 0.0000000 G cutoff = 189.7462 ( 2733 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 350, 4) NL pseudopotentials 0.04 Mb ( 350, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2733) G-vector shells 0.00 Mb ( 65) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.09 Mb ( 350, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/_phsi.save/charge-density.dat Starting wfc are 8 atomic wfcs total cpu time spent up to now is 0.05 secs per-process dynamical memory: 4.0 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.6 total cpu time spent up to now is 1.68 secs End of band structure calculation k = 0.1250 0.1250 0.1250 band energies (ev): -5.6039 4.6467 5.9568 5.9568 k = 1.1250 0.1250 0.1250 band energies (ev): -2.4615 -0.5936 2.7226 3.5069 k = 0.1250 0.1250 0.3750 band energies (ev): -5.0584 3.0175 4.9012 4.9910 k = 1.1250 0.1250 0.3750 band energies (ev): -2.2719 -0.7033 2.0783 3.2106 k = 0.1250 0.1250 0.6250 band energies (ev): -3.9883 1.3106 3.5165 3.9919 k = 1.1250 0.1250 0.6250 band energies (ev): -2.2719 -0.7033 2.0783 3.2106 k = 0.1250 0.1250 0.8750 band energies (ev): -2.4615 -0.5936 2.7226 3.5069 k = 1.1250 0.1250 0.8750 band energies (ev): -2.4615 -0.5936 2.7226 3.5069 k = 0.1250 0.3750 0.3750 band energies (ev): -4.5395 1.5909 3.8905 5.4637 k = 1.1250 0.3750 0.3750 band energies (ev): -2.8220 -0.4390 2.1614 4.3230 k = 0.1250 0.3750 0.6250 band energies (ev): -3.5490 0.3751 2.8565 4.2745 k = 1.1250 0.3750 0.6250 band energies (ev): -3.5490 0.3751 2.8565 4.2745 k = 0.1250 0.3750 0.8750 band energies (ev): -2.2719 -0.7033 2.0783 3.2106 k = 1.1250 0.3750 0.8750 band energies (ev): -3.9883 1.3106 3.5165 3.9919 k = 0.1250 0.6250 0.6250 band energies (ev): -2.8220 -0.4390 2.1614 4.3230 k = 1.1250 0.6250 0.6250 band energies (ev): -4.5395 1.5909 3.8905 5.4637 k = 0.3750 0.3750 0.3750 band energies (ev): -4.0849 0.2304 5.1432 5.1432 k = 1.3750 0.3750 0.3750 band energies (ev): -3.3346 -0.5842 3.9340 4.6556 k = 0.3750 0.3750 0.6250 band energies (ev): -3.3346 -0.5842 3.9340 4.6556 k = 1.3750 0.3750 0.6250 band energies (ev): -3.3346 -0.5842 3.9340 4.6556 k = 0.3750 0.1250 0.1250 band energies (ev): -5.0584 3.0175 4.9012 4.9910 k = 1.3750 0.1250 0.1250 band energies (ev): -3.9883 1.3106 3.5165 3.9919 k = 0.6250 0.1250 0.1250 band energies (ev): -3.9883 1.3106 3.5165 3.9919 k = 1.6250 0.1250 0.1250 band energies (ev): -5.0584 3.0175 4.9012 4.9910 k = 0.8750 0.1250 0.1250 band energies (ev): -2.4615 -0.5936 2.7226 3.5069 k = 1.8750 0.1250 0.1250 band energies (ev): -5.6039 4.6467 5.9568 5.9568 k = 0.3750 0.3750 0.1250 band energies (ev): -4.5395 1.5909 3.8905 5.4637 k = 1.3750 0.3750 0.1250 band energies (ev): -3.5490 0.3751 2.8565 4.2745 k = 0.3750 0.6250 0.1250 band energies (ev): -3.5490 0.3751 2.8565 4.2745 k = 1.3750 0.6250 0.1250 band energies (ev): -2.8220 -0.4390 2.1614 4.3230 k = 0.6250 0.1250 0.3750 band energies (ev): -3.5490 0.3751 2.8565 4.2745 k = 1.6250 0.1250 0.3750 band energies (ev): -4.5395 1.5909 3.8905 5.4637 k = 0.3750 0.8750 0.1250 band energies (ev): -2.2719 -0.7033 2.0783 3.2106 k = 1.3750 0.8750 0.1250 band energies (ev): -2.2719 -0.7033 2.0783 3.2106 k = 0.8750 0.1250 0.3750 band energies (ev): -2.2719 -0.7033 2.0783 3.2106 k = 1.8750 0.1250 0.3750 band energies (ev): -5.0584 3.0175 4.9012 4.9910 k = 0.6250 0.6250 0.1250 band energies (ev): -2.8220 -0.4390 2.1614 4.3230 k = 1.6250 0.6250 0.1250 band energies (ev): -3.5490 0.3751 2.8565 4.2745 k = 0.6250 0.3750 0.3750 band energies (ev): -3.3346 -0.5842 3.9340 4.6556 k = 1.6250 0.3750 0.3750 band energies (ev): -4.0849 0.2304 5.1432 5.1432 Writing output data file si.save bravais-lattice index = 2 lattice parameter (a_0) = 10.2000 a.u. unit-cell volume = 265.3020 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 kinetic-energy cut-off = 18.0000 Ry charge density cut-off = 72.0000 Ry convergence threshold = 1.0E-14 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.20000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Si 28.0800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 Si 28.0800 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 1.0000000 0.0000000 0.0000000 ) 17 Sym.Ops. (with q -> -q+G ) G cutoff = 189.7462 ( 2733 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 cart. coord. in units 2pi/a_0 k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0625000 k( 2) = ( 1.1250000 0.1250000 0.1250000), wk = 0.0000000 k( 3) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1250000 k( 4) = ( 1.1250000 0.1250000 0.3750000), wk = 0.0000000 k( 5) = ( 0.1250000 0.1250000 0.6250000), wk = 0.1250000 k( 6) = ( 1.1250000 0.1250000 0.6250000), wk = 0.0000000 k( 7) = ( 0.1250000 0.1250000 0.8750000), wk = 0.1250000 k( 8) = ( 1.1250000 0.1250000 0.8750000), wk = 0.0000000 k( 9) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0625000 k( 10) = ( 1.1250000 0.3750000 0.3750000), wk = 0.0000000 k( 11) = ( 0.1250000 0.3750000 0.6250000), wk = 0.1250000 k( 12) = ( 1.1250000 0.3750000 0.6250000), wk = 0.0000000 k( 13) = ( 0.1250000 0.3750000 0.8750000), wk = 0.1250000 k( 14) = ( 1.1250000 0.3750000 0.8750000), wk = 0.0000000 k( 15) = ( 0.1250000 0.6250000 0.6250000), wk = 0.0625000 k( 16) = ( 1.1250000 0.6250000 0.6250000), wk = 0.0000000 k( 17) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0625000 k( 18) = ( 1.3750000 0.3750000 0.3750000), wk = 0.0000000 k( 19) = ( 0.3750000 0.3750000 0.6250000), wk = 0.1250000 k( 20) = ( 1.3750000 0.3750000 0.6250000), wk = 0.0000000 k( 21) = ( 0.3750000 0.1250000 0.1250000), wk = 0.0625000 k( 22) = ( 1.3750000 0.1250000 0.1250000), wk = 0.0000000 k( 23) = ( 0.6250000 0.1250000 0.1250000), wk = 0.0625000 k( 24) = ( 1.6250000 0.1250000 0.1250000), wk = 0.0000000 k( 25) = ( 0.8750000 0.1250000 0.1250000), wk = 0.0625000 k( 26) = ( 1.8750000 0.1250000 0.1250000), wk = 0.0000000 k( 27) = ( 0.3750000 0.3750000 0.1250000), wk = 0.1250000 k( 28) = ( 1.3750000 0.3750000 0.1250000), wk = 0.0000000 k( 29) = ( 0.3750000 0.6250000 0.1250000), wk = 0.1250000 k( 30) = ( 1.3750000 0.6250000 0.1250000), wk = 0.0000000 k( 31) = ( 0.6250000 0.1250000 0.3750000), wk = 0.1250000 k( 32) = ( 1.6250000 0.1250000 0.3750000), wk = 0.0000000 k( 33) = ( 0.3750000 0.8750000 0.1250000), wk = 0.1250000 k( 34) = ( 1.3750000 0.8750000 0.1250000), wk = 0.0000000 k( 35) = ( 0.8750000 0.1250000 0.3750000), wk = 0.1250000 k( 36) = ( 1.8750000 0.1250000 0.3750000), wk = 0.0000000 k( 37) = ( 0.6250000 0.6250000 0.1250000), wk = 0.1250000 k( 38) = ( 1.6250000 0.6250000 0.1250000), wk = 0.0000000 k( 39) = ( 0.6250000 0.3750000 0.3750000), wk = 0.0625000 k( 40) = ( 1.6250000 0.3750000 0.3750000), wk = 0.0000000 PseudoPot. # 1 for Si read from file Si.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 431 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 3 irreducible representations Representation 1 2 modes - To be done Representation 2 2 modes - To be done Representation 3 2 modes - To be done PHONON : 2.35s CPU time, 2.52s wall time Alpha used in Ewald sum = 0.7000 Representation # 1 modes # 1 2 Self-consistent Calculation iter # 1 total cpu time : 3.2 secs av.it.: 4.5 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.121E-07 iter # 2 total cpu time : 4.5 secs av.it.: 9.3 thresh= 0.110E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.549E-09 iter # 3 total cpu time : 5.7 secs av.it.: 8.7 thresh= 0.234E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.201E-10 iter # 4 total cpu time : 7.0 secs av.it.: 8.7 thresh= 0.449E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.241E-13 iter # 5 total cpu time : 8.3 secs av.it.: 9.5 thresh= 0.155E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.704E-16 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 3 4 Self-consistent Calculation iter # 1 total cpu time : 9.2 secs av.it.: 5.3 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.390E-05 iter # 2 total cpu time : 10.6 secs av.it.: 9.1 thresh= 0.198E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.108E-05 iter # 3 total cpu time : 11.8 secs av.it.: 8.6 thresh= 0.104E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.177E-09 iter # 4 total cpu time : 13.1 secs av.it.: 8.5 thresh= 0.133E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.171E-11 iter # 5 total cpu time : 14.4 secs av.it.: 8.6 thresh= 0.131E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.449E-14 End of self-consistent calculation Convergence has been achieved Representation # 3 modes # 5 6 Self-consistent Calculation iter # 1 total cpu time : 15.3 secs av.it.: 5.4 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.186E-04 iter # 2 total cpu time : 16.6 secs av.it.: 8.9 thresh= 0.432E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.254E-04 iter # 3 total cpu time : 17.8 secs av.it.: 8.2 thresh= 0.504E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.522E-08 iter # 4 total cpu time : 19.1 secs av.it.: 8.7 thresh= 0.723E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.749E-10 iter # 5 total cpu time : 20.3 secs av.it.: 8.5 thresh= 0.865E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.224E-11 iter # 6 total cpu time : 21.6 secs av.it.: 8.4 thresh= 0.150E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.710E-14 End of self-consistent calculation Convergence has been achieved Number of q in the star = 3 List of q in the star: 1 1.000000000 0.000000000 0.000000000 2 0.000000000 0.000000000 1.000000000 3 0.000000000 1.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 1.000000000 0.000000000 0.000000000 ) ************************************************************************** omega( 1) = 4.209765 [THz] = 140.423584 [cm-1] omega( 2) = 4.209765 [THz] = 140.423584 [cm-1] omega( 3) = 12.237902 [THz] = 408.215191 [cm-1] omega( 4) = 12.237902 [THz] = 408.215191 [cm-1] omega( 5) = 13.745643 [THz] = 458.508332 [cm-1] omega( 6) = 13.745643 [THz] = 458.508332 [cm-1] ************************************************************************** PWSCF : 21.16s CPU init_run : 0.05s CPU electrons : 1.63s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.00s CPU Called by electrons: c_bands : 1.63s CPU v_of_rho : 0.00s CPU ( 2 calls, 0.002 s avg) Called by c_bands: init_us_2 : 0.06s CPU ( 460 calls, 0.000 s avg) cegterg : 1.39s CPU ( 40 calls, 0.035 s avg) Called by *egterg: h_psi : 1.43s CPU ( 544 calls, 0.003 s avg) g_psi : 0.03s CPU ( 464 calls, 0.000 s avg) cdiaghg : 0.06s CPU ( 504 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.17s CPU ( 6451 calls, 0.000 s avg) General routines calbec : 0.42s CPU ( 13038 calls, 0.000 s avg) cft3s : 17.76s CPU ( 57797 calls, 0.000 s avg) davcio : 0.01s CPU ( 2750 calls, 0.000 s avg) Parallel routines PHONON : 21.64s CPU time, 22.29s wall time INITIALIZATION: phq_setup : 0.01s CPU phq_init : 0.03s CPU phq_init : 0.03s CPU init_vloc : 0.00s CPU ( 2 calls, 0.001 s avg) init_us_1 : 0.04s CPU ( 2 calls, 0.018 s avg) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU phqscf : 19.27s CPU dynmatrix : 0.00s CPU phqscf : 19.27s CPU solve_linter : 19.21s CPU ( 3 calls, 6.404 s avg) drhodv : 0.04s CPU ( 3 calls, 0.013 s avg) dynmat0 : 0.01s CPU dynmat_us : 0.01s CPU d2ionq : 0.00s CPU dynmat_us : 0.01s CPU phqscf : 19.27s CPU solve_linter : 19.21s CPU ( 3 calls, 6.404 s avg) solve_linter : 19.21s CPU ( 3 calls, 6.404 s avg) dvqpsi_us : 0.39s CPU ( 120 calls, 0.003 s avg) ortho : 0.03s CPU ( 640 calls, 0.000 s avg) cgsolve : 15.30s CPU ( 640 calls, 0.024 s avg) incdrhoscf : 1.69s CPU ( 640 calls, 0.003 s avg) vpsifft : 1.40s CPU ( 520 calls, 0.003 s avg) dv_of_drho : 0.05s CPU ( 32 calls, 0.002 s avg) mix_pot : 0.02s CPU ( 16 calls, 0.001 s avg) psymdvscf : 0.17s CPU ( 16 calls, 0.010 s avg) dvqpsi_us : 0.39s CPU ( 120 calls, 0.003 s avg) dvqpsi_us_on : 0.01s CPU ( 120 calls, 0.000 s avg) cgsolve : 15.30s CPU ( 640 calls, 0.024 s avg) ch_psi : 15.17s CPU ( 5907 calls, 0.003 s avg) ch_psi : 15.17s CPU ( 5907 calls, 0.003 s avg) h_psiq : 14.63s CPU ( 5907 calls, 0.002 s avg) last : 0.50s CPU ( 5907 calls, 0.000 s avg) h_psiq : 14.63s CPU ( 5907 calls, 0.002 s avg) firstfft : 6.48s CPU ( 21618 calls, 0.000 s avg) secondfft : 7.23s CPU ( 21618 calls, 0.000 s avg) add_vuspsi : 0.17s CPU ( 6451 calls, 0.000 s avg) incdrhoscf : 1.69s CPU ( 640 calls, 0.003 s avg) General routines calbec : 0.42s CPU ( 13038 calls, 0.000 s avg) cft3s : 17.76s CPU ( 57797 calls, 0.000 s avg) davcio : 0.01s CPU ( 2750 calls, 0.000 s avg) write_rec : 0.09s CPU ( 19 calls, 0.005 s avg) PHonon/examples/example01/reference/si.phG.out0000644000700200004540000002665612053145632020527 0ustar marsamoscm Program PHONON v.4.1a starts ... Today is 10Jul2009 at 21:16: 7 Parallel version (MPI) Number of processors in use: 1 Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 253 2733 20 253 2733 85 531 bravais-lattice index = 2 lattice parameter (a_0) = 10.2000 a.u. unit-cell volume = 265.3020 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 kinetic-energy cut-off = 18.0000 Ry charge density cut-off = 72.0000 Ry convergence threshold = 1.0E-14 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.20000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Si 28.0800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 Si 28.0800 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 49 Sym.Ops. (with q -> -q+G ) G cutoff = 189.7462 ( 2733 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 10 cart. coord. in units 2pi/a_0 k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0625000 k( 2) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1875000 k( 3) = ( 0.1250000 0.1250000 0.6250000), wk = 0.1875000 k( 4) = ( 0.1250000 0.1250000 0.8750000), wk = 0.1875000 k( 5) = ( 0.1250000 0.3750000 0.3750000), wk = 0.1875000 k( 6) = ( 0.1250000 0.3750000 0.6250000), wk = 0.3750000 k( 7) = ( 0.1250000 0.3750000 0.8750000), wk = 0.3750000 k( 8) = ( 0.1250000 0.6250000 0.6250000), wk = 0.1875000 k( 9) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0625000 k( 10) = ( 0.3750000 0.3750000 0.6250000), wk = 0.1875000 PseudoPot. # 1 for Si read from file Si.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 431 points, 2 beta functions with: l(1) = 0 l(2) = 1 Electric field: Dielectric constant Born effective charges Atomic displacements: There are 2 irreducible representations Representation 1 3 modes -T_1u G_15 G_4- To be done Representation 2 3 modes -T_2g G_25' G_5+ To be done PHONON : 0.52s CPU time, 0.61s wall time Alpha used in Ewald sum = 0.7000 Electric Fields Calculation iter # 1 total cpu time : 2.5 secs av.it.: 5.5 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.888E-06 iter # 2 total cpu time : 3.5 secs av.it.: 9.3 thresh= 0.942E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.337E-07 iter # 3 total cpu time : 4.4 secs av.it.: 9.2 thresh= 0.183E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.354E-09 iter # 4 total cpu time : 5.4 secs av.it.: 9.3 thresh= 0.188E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.151E-11 iter # 5 total cpu time : 6.3 secs av.it.: 9.0 thresh= 0.123E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.190E-14 End of electric fields calculation Dielectric constant in cartesian axis ( 13.806427484 0.000000000 0.000000000 ) ( 0.000000000 13.806427484 0.000000000 ) ( 0.000000000 0.000000000 13.806427484 ) Effective charges (d Force / dE) in cartesian axis atom 1 Si Ex ( -0.07568 0.00000 0.00000 ) Ey ( 0.00000 -0.07568 0.00000 ) Ez ( 0.00000 0.00000 -0.07568 ) atom 2 Si Ex ( -0.07568 0.00000 0.00000 ) Ey ( 0.00000 -0.07568 0.00000 ) Ez ( 0.00000 0.00000 -0.07568 ) Representation # 1 modes # 1 2 3 Self-consistent Calculation iter # 1 total cpu time : 7.1 secs av.it.: 5.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.133E-06 iter # 2 total cpu time : 8.1 secs av.it.: 9.5 thresh= 0.365E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.477E-08 iter # 3 total cpu time : 9.0 secs av.it.: 9.4 thresh= 0.690E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.440E-10 iter # 4 total cpu time : 10.0 secs av.it.: 9.3 thresh= 0.663E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.973E-13 iter # 5 total cpu time : 10.9 secs av.it.: 9.4 thresh= 0.312E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.132E-14 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 4 5 6 Self-consistent Calculation iter # 1 total cpu time : 11.6 secs av.it.: 5.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.190E-06 iter # 2 total cpu time : 12.5 secs av.it.: 9.6 thresh= 0.435E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.329E-08 iter # 3 total cpu time : 13.5 secs av.it.: 9.4 thresh= 0.574E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.333E-10 iter # 4 total cpu time : 14.4 secs av.it.: 8.9 thresh= 0.577E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.320E-13 iter # 5 total cpu time : 15.4 secs av.it.: 9.5 thresh= 0.179E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.312E-15 End of self-consistent calculation Convergence has been achieved Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Dielectric constant in cartesian axis ( 13.80643 0.00000 0.00000 ) ( 0.00000 13.80643 0.00000 ) ( 0.00000 0.00000 13.80643 ) Effective charges (d Force / dE) in cartesian axis atom 1 Si Ex ( -0.07568 0.00000 0.00000 ) Ey ( 0.00000 -0.07568 0.00000 ) Ez ( 0.00000 0.00000 -0.07568 ) atom 2 Si Ex ( -0.07568 0.00000 0.00000 ) Ey ( 0.00000 -0.07568 0.00000 ) Ez ( 0.00000 0.00000 -0.07568 ) Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** omega( 1) = 0.098013 [THz] = 3.269385 [cm-1] omega( 2) = 0.098013 [THz] = 3.269385 [cm-1] omega( 3) = 0.098013 [THz] = 3.269385 [cm-1] omega( 4) = 15.294043 [THz] = 510.157740 [cm-1] omega( 5) = 15.294043 [THz] = 510.157740 [cm-1] omega( 6) = 15.294043 [THz] = 510.157740 [cm-1] ************************************************************************** Mode symmetry, O_h (m-3m) point group: omega( 1 - 3) = 3.3 [cm-1] --> T_1u G_15 G_4- I omega( 4 - 6) = 510.2 [cm-1] --> T_2g G_25' G_5+ R ************************************************************************** PWSCF : 14.91s CPU Called by init_run: Called by electrons: v_of_rho : 0.00s CPU Called by c_bands: init_us_2 : 0.03s CPU ( 200 calls, 0.000 s avg) Called by *egterg: Called by h_psi: add_vuspsi : 0.12s CPU ( 5013 calls, 0.000 s avg) General routines calbec : 0.33s CPU ( 10396 calls, 0.000 s avg) cft3s : 12.00s CPU ( 43977 calls, 0.000 s avg) davcio : 0.01s CPU ( 1878 calls, 0.000 s avg) Parallel routines PHONON : 15.38s CPU time, 16.04s wall time INITIALIZATION: phq_setup : 0.01s CPU phq_init : 0.03s CPU phq_init : 0.03s CPU init_vloc : 0.00s CPU init_us_1 : 0.02s CPU DIELECTRIC CONSTANT AND EFFECTIVE CHARGES: solve_e : 5.79s CPU dielec : 0.00s CPU zstar_eu : 0.18s CPU DYNAMICAL MATRIX: dynmat0 : 0.01s CPU phqscf : 8.86s CPU dynmatrix : 0.00s CPU phqscf : 8.86s CPU solve_linter : 8.84s CPU ( 2 calls, 4.418 s avg) drhodv : 0.02s CPU ( 2 calls, 0.010 s avg) dynmat0 : 0.01s CPU dynmat_us : 0.01s CPU d2ionq : 0.00s CPU dynmat_us : 0.01s CPU phqscf : 8.86s CPU solve_linter : 8.84s CPU ( 2 calls, 4.418 s avg) solve_linter : 8.84s CPU ( 2 calls, 4.418 s avg) dvqpsi_us : 0.36s CPU ( 120 calls, 0.003 s avg) ortho : 0.02s CPU ( 480 calls, 0.000 s avg) cgsolve : 11.58s CPU ( 480 calls, 0.024 s avg) incdrhoscf : 1.05s CPU ( 450 calls, 0.002 s avg) vpsifft : 0.61s CPU ( 240 calls, 0.003 s avg) dv_of_drho : 0.08s CPU ( 45 calls, 0.002 s avg) mix_pot : 0.03s CPU ( 15 calls, 0.002 s avg) psymdvscf : 0.43s CPU ( 10 calls, 0.043 s avg) dvqpsi_us : 0.36s CPU ( 120 calls, 0.003 s avg) dvqpsi_us_on : 0.01s CPU ( 120 calls, 0.000 s avg) cgsolve : 11.58s CPU ( 480 calls, 0.024 s avg) ch_psi : 11.46s CPU ( 5013 calls, 0.002 s avg) ch_psi : 11.46s CPU ( 5013 calls, 0.002 s avg) h_psiq : 10.99s CPU ( 5013 calls, 0.002 s avg) last : 0.43s CPU ( 5013 calls, 0.000 s avg) h_psiq : 10.99s CPU ( 5013 calls, 0.002 s avg) firstfft : 4.84s CPU ( 18133 calls, 0.000 s avg) secondfft : 5.39s CPU ( 18133 calls, 0.000 s avg) add_vuspsi : 0.12s CPU ( 5013 calls, 0.000 s avg) incdrhoscf : 1.05s CPU ( 450 calls, 0.002 s avg) General routines calbec : 0.33s CPU ( 10396 calls, 0.000 s avg) cft3s : 12.00s CPU ( 43977 calls, 0.000 s avg) davcio : 0.01s CPU ( 1878 calls, 0.000 s avg) write_rec : 0.08s CPU ( 17 calls, 0.005 s avg) PHonon/examples/example01/reference/si.phXsingle.out0000644000700200004540000022161612053145632021743 0ustar marsamoscm Program PHONON v.4.1a starts ... Today is 10Jul2009 at 21:16:46 Parallel version (MPI) Number of processors in use: 1 Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 253 2733 20 253 2733 85 531 Calculation of q = 1.0000000 0.0000000 0.0000000 Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 253 2733 20 253 2733 109 725 bravais-lattice index = 2 lattice parameter (a_0) = 10.2000 a.u. unit-cell volume = 265.3020 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 18.0000 Ry charge density cutoff = 72.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.200000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Si read from file Si.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 431 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Si 4.00 28.08000 Si( 1.00) 48 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 256 cart. coord. in units 2pi/a_0 k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0156250 k( 2) = ( 1.1250000 0.1250000 0.1250000), wk = 0.0000000 k( 3) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0156250 k( 4) = ( 1.1250000 0.1250000 0.3750000), wk = 0.0000000 k( 5) = ( 0.1250000 0.1250000 0.6250000), wk = 0.0156250 k( 6) = ( 1.1250000 0.1250000 0.6250000), wk = 0.0000000 k( 7) = ( 0.1250000 0.1250000 0.8750000), wk = 0.0156250 k( 8) = ( 1.1250000 0.1250000 0.8750000), wk = 0.0000000 k( 9) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0156250 k( 10) = ( 1.1250000 0.3750000 0.3750000), wk = 0.0000000 k( 11) = ( 0.1250000 0.3750000 0.6250000), wk = 0.0156250 k( 12) = ( 1.1250000 0.3750000 0.6250000), wk = 0.0000000 k( 13) = ( 0.1250000 0.3750000 0.8750000), wk = 0.0156250 k( 14) = ( 1.1250000 0.3750000 0.8750000), wk = 0.0000000 k( 15) = ( 0.1250000 0.6250000 0.6250000), wk = 0.0156250 k( 16) = ( 1.1250000 0.6250000 0.6250000), wk = 0.0000000 k( 17) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0156250 k( 18) = ( 1.3750000 0.3750000 0.3750000), wk = 0.0000000 k( 19) = ( 0.3750000 0.3750000 0.6250000), wk = 0.0156250 k( 20) = ( 1.3750000 0.3750000 0.6250000), wk = 0.0000000 k( 21) = ( -0.1250000 0.1250000 -0.1250000), wk = 0.0156250 k( 22) = ( 0.8750000 0.1250000 -0.1250000), wk = 0.0000000 k( 23) = ( 0.1250000 0.1250000 -0.1250000), wk = 0.0156250 k( 24) = ( 1.1250000 0.1250000 -0.1250000), wk = 0.0000000 k( 25) = ( -0.1250000 -0.1250000 -0.1250000), wk = 0.0156250 k( 26) = ( 0.8750000 -0.1250000 -0.1250000), wk = 0.0000000 k( 27) = ( -0.1250000 0.1250000 -0.3750000), wk = 0.0156250 k( 28) = ( 0.8750000 0.1250000 -0.3750000), wk = 0.0000000 k( 29) = ( 0.1250000 0.1250000 -0.3750000), wk = 0.0156250 k( 30) = ( 1.1250000 0.1250000 -0.3750000), wk = 0.0000000 k( 31) = ( -0.1250000 -0.1250000 -0.3750000), wk = 0.0156250 k( 32) = ( 0.8750000 -0.1250000 -0.3750000), wk = 0.0000000 k( 33) = ( 0.3750000 -0.1250000 0.1250000), wk = 0.0156250 k( 34) = ( 1.3750000 -0.1250000 0.1250000), wk = 0.0000000 k( 35) = ( -0.3750000 -0.1250000 -0.1250000), wk = 0.0156250 k( 36) = ( 0.6250000 -0.1250000 -0.1250000), wk = 0.0000000 k( 37) = ( -0.1250000 0.3750000 0.1250000), wk = 0.0156250 k( 38) = ( 0.8750000 0.3750000 0.1250000), wk = 0.0000000 k( 39) = ( 0.1250000 0.3750000 -0.1250000), wk = 0.0156250 k( 40) = ( 1.1250000 0.3750000 -0.1250000), wk = 0.0000000 k( 41) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0156250 k( 42) = ( 1.1250000 0.3750000 0.1250000), wk = 0.0000000 k( 43) = ( -0.1250000 0.3750000 -0.1250000), wk = 0.0156250 k( 44) = ( 0.8750000 0.3750000 -0.1250000), wk = 0.0000000 k( 45) = ( 0.3750000 0.1250000 0.1250000), wk = 0.0156250 k( 46) = ( 1.3750000 0.1250000 0.1250000), wk = 0.0000000 k( 47) = ( -0.3750000 -0.1250000 0.1250000), wk = 0.0156250 k( 48) = ( 0.6250000 -0.1250000 0.1250000), wk = 0.0000000 k( 49) = ( -0.1250000 0.1250000 -0.6250000), wk = 0.0156250 k( 50) = ( 0.8750000 0.1250000 -0.6250000), wk = 0.0000000 k( 51) = ( 0.1250000 0.1250000 -0.6250000), wk = 0.0156250 k( 52) = ( 1.1250000 0.1250000 -0.6250000), wk = 0.0000000 k( 53) = ( -0.1250000 -0.1250000 -0.6250000), wk = 0.0156250 k( 54) = ( 0.8750000 -0.1250000 -0.6250000), wk = 0.0000000 k( 55) = ( 0.6250000 -0.1250000 0.1250000), wk = 0.0156250 k( 56) = ( 1.6250000 -0.1250000 0.1250000), wk = 0.0000000 k( 57) = ( -0.6250000 -0.1250000 -0.1250000), wk = 0.0156250 k( 58) = ( 0.3750000 -0.1250000 -0.1250000), wk = 0.0000000 k( 59) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0156250 k( 60) = ( 0.8750000 0.6250000 0.1250000), wk = 0.0000000 k( 61) = ( 0.1250000 0.6250000 -0.1250000), wk = 0.0156250 k( 62) = ( 1.1250000 0.6250000 -0.1250000), wk = 0.0000000 k( 63) = ( 0.1250000 0.6250000 0.1250000), wk = 0.0156250 k( 64) = ( 1.1250000 0.6250000 0.1250000), wk = 0.0000000 k( 65) = ( -0.1250000 0.6250000 -0.1250000), wk = 0.0156250 k( 66) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.0000000 k( 67) = ( 0.6250000 0.1250000 0.1250000), wk = 0.0156250 k( 68) = ( 1.6250000 0.1250000 0.1250000), wk = 0.0000000 k( 69) = ( -0.6250000 -0.1250000 0.1250000), wk = 0.0156250 k( 70) = ( 0.3750000 -0.1250000 0.1250000), wk = 0.0000000 k( 71) = ( -0.1250000 0.1250000 -0.8750000), wk = 0.0156250 k( 72) = ( 0.8750000 0.1250000 -0.8750000), wk = 0.0000000 k( 73) = ( 0.1250000 0.1250000 -0.8750000), wk = 0.0156250 k( 74) = ( 1.1250000 0.1250000 -0.8750000), wk = 0.0000000 k( 75) = ( -0.1250000 -0.1250000 -0.8750000), wk = 0.0156250 k( 76) = ( 0.8750000 -0.1250000 -0.8750000), wk = 0.0000000 k( 77) = ( 0.8750000 -0.1250000 0.1250000), wk = 0.0156250 k( 78) = ( 1.8750000 -0.1250000 0.1250000), wk = 0.0000000 k( 79) = ( -0.8750000 -0.1250000 -0.1250000), wk = 0.0156250 k( 80) = ( 0.1250000 -0.1250000 -0.1250000), wk = 0.0000000 k( 81) = ( -0.1250000 0.8750000 0.1250000), wk = 0.0156250 k( 82) = ( 0.8750000 0.8750000 0.1250000), wk = 0.0000000 k( 83) = ( 0.1250000 0.8750000 -0.1250000), wk = 0.0156250 k( 84) = ( 1.1250000 0.8750000 -0.1250000), wk = 0.0000000 k( 85) = ( 0.1250000 0.8750000 0.1250000), wk = 0.0156250 k( 86) = ( 1.1250000 0.8750000 0.1250000), wk = 0.0000000 k( 87) = ( -0.1250000 0.8750000 -0.1250000), wk = 0.0156250 k( 88) = ( 0.8750000 0.8750000 -0.1250000), wk = 0.0000000 k( 89) = ( 0.8750000 0.1250000 0.1250000), wk = 0.0156250 k( 90) = ( 1.8750000 0.1250000 0.1250000), wk = 0.0000000 k( 91) = ( -0.8750000 -0.1250000 0.1250000), wk = 0.0156250 k( 92) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0000000 k( 93) = ( -0.1250000 0.3750000 -0.3750000), wk = 0.0156250 k( 94) = ( 0.8750000 0.3750000 -0.3750000), wk = 0.0000000 k( 95) = ( 0.3750000 0.1250000 -0.3750000), wk = 0.0156250 k( 96) = ( 1.3750000 0.1250000 -0.3750000), wk = 0.0000000 k( 97) = ( -0.3750000 -0.1250000 -0.3750000), wk = 0.0156250 k( 98) = ( 0.6250000 -0.1250000 -0.3750000), wk = 0.0000000 k( 99) = ( 0.3750000 -0.3750000 0.1250000), wk = 0.0156250 k( 100) = ( 1.3750000 -0.3750000 0.1250000), wk = 0.0000000 k( 101) = ( -0.3750000 -0.3750000 -0.1250000), wk = 0.0156250 k( 102) = ( 0.6250000 -0.3750000 -0.1250000), wk = 0.0000000 k( 103) = ( -0.1250000 0.3750000 0.3750000), wk = 0.0156250 k( 104) = ( 0.8750000 0.3750000 0.3750000), wk = 0.0000000 k( 105) = ( 0.1250000 0.3750000 -0.3750000), wk = 0.0156250 k( 106) = ( 1.1250000 0.3750000 -0.3750000), wk = 0.0000000 k( 107) = ( 0.3750000 0.3750000 0.1250000), wk = 0.0156250 k( 108) = ( 1.3750000 0.3750000 0.1250000), wk = 0.0000000 k( 109) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0156250 k( 110) = ( 0.6250000 0.3750000 -0.1250000), wk = 0.0000000 k( 111) = ( 0.3750000 0.1250000 0.3750000), wk = 0.0156250 k( 112) = ( 1.3750000 0.1250000 0.3750000), wk = 0.0000000 k( 113) = ( -0.3750000 -0.1250000 0.3750000), wk = 0.0156250 k( 114) = ( 0.6250000 -0.1250000 0.3750000), wk = 0.0000000 k( 115) = ( -0.1250000 0.3750000 -0.6250000), wk = 0.0156250 k( 116) = ( 0.8750000 0.3750000 -0.6250000), wk = 0.0000000 k( 117) = ( 0.3750000 0.1250000 -0.6250000), wk = 0.0156250 k( 118) = ( 1.3750000 0.1250000 -0.6250000), wk = 0.0000000 k( 119) = ( -0.3750000 -0.1250000 -0.6250000), wk = 0.0156250 k( 120) = ( 0.6250000 -0.1250000 -0.6250000), wk = 0.0000000 k( 121) = ( 0.6250000 -0.3750000 0.1250000), wk = 0.0156250 k( 122) = ( 1.6250000 -0.3750000 0.1250000), wk = 0.0000000 k( 123) = ( -0.6250000 -0.3750000 -0.1250000), wk = 0.0156250 k( 124) = ( 0.3750000 -0.3750000 -0.1250000), wk = 0.0000000 k( 125) = ( -0.1250000 0.6250000 0.3750000), wk = 0.0156250 k( 126) = ( 0.8750000 0.6250000 0.3750000), wk = 0.0000000 k( 127) = ( 0.1250000 0.6250000 -0.3750000), wk = 0.0156250 k( 128) = ( 1.1250000 0.6250000 -0.3750000), wk = 0.0000000 k( 129) = ( 0.3750000 0.6250000 0.1250000), wk = 0.0156250 k( 130) = ( 1.3750000 0.6250000 0.1250000), wk = 0.0000000 k( 131) = ( -0.3750000 0.6250000 -0.1250000), wk = 0.0156250 k( 132) = ( 0.6250000 0.6250000 -0.1250000), wk = 0.0000000 k( 133) = ( 0.6250000 0.1250000 0.3750000), wk = 0.0156250 k( 134) = ( 1.6250000 0.1250000 0.3750000), wk = 0.0000000 k( 135) = ( -0.6250000 -0.1250000 0.3750000), wk = 0.0156250 k( 136) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0000000 k( 137) = ( -0.1250000 -0.3750000 -0.6250000), wk = 0.0156250 k( 138) = ( 0.8750000 -0.3750000 -0.6250000), wk = 0.0000000 k( 139) = ( 0.1250000 0.3750000 -0.6250000), wk = 0.0156250 k( 140) = ( 1.1250000 0.3750000 -0.6250000), wk = 0.0000000 k( 141) = ( -0.3750000 -0.1250000 0.6250000), wk = 0.0156250 k( 142) = ( 0.6250000 -0.1250000 0.6250000), wk = 0.0000000 k( 143) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0156250 k( 144) = ( 1.3750000 0.1250000 0.6250000), wk = 0.0000000 k( 145) = ( -0.6250000 0.3750000 -0.1250000), wk = 0.0156250 k( 146) = ( 0.3750000 0.3750000 -0.1250000), wk = 0.0000000 k( 147) = ( 0.6250000 0.3750000 0.1250000), wk = 0.0156250 k( 148) = ( 1.6250000 0.3750000 0.1250000), wk = 0.0000000 k( 149) = ( 0.1250000 -0.6250000 -0.3750000), wk = 0.0156250 k( 150) = ( 1.1250000 -0.6250000 -0.3750000), wk = 0.0000000 k( 151) = ( -0.1250000 -0.6250000 0.3750000), wk = 0.0156250 k( 152) = ( 0.8750000 -0.6250000 0.3750000), wk = 0.0000000 k( 153) = ( -0.3750000 -0.6250000 -0.1250000), wk = 0.0156250 k( 154) = ( 0.6250000 -0.6250000 -0.1250000), wk = 0.0000000 k( 155) = ( 0.3750000 -0.6250000 0.1250000), wk = 0.0156250 k( 156) = ( 1.3750000 -0.6250000 0.1250000), wk = 0.0000000 k( 157) = ( -0.6250000 -0.1250000 -0.3750000), wk = 0.0156250 k( 158) = ( 0.3750000 -0.1250000 -0.3750000), wk = 0.0000000 k( 159) = ( 0.6250000 0.1250000 -0.3750000), wk = 0.0156250 k( 160) = ( 1.6250000 0.1250000 -0.3750000), wk = 0.0000000 k( 161) = ( -0.1250000 0.3750000 -0.8750000), wk = 0.0156250 k( 162) = ( 0.8750000 0.3750000 -0.8750000), wk = 0.0000000 k( 163) = ( 0.3750000 0.1250000 -0.8750000), wk = 0.0156250 k( 164) = ( 1.3750000 0.1250000 -0.8750000), wk = 0.0000000 k( 165) = ( -0.3750000 -0.1250000 -0.8750000), wk = 0.0156250 k( 166) = ( 0.6250000 -0.1250000 -0.8750000), wk = 0.0000000 k( 167) = ( 0.8750000 -0.3750000 0.1250000), wk = 0.0156250 k( 168) = ( 1.8750000 -0.3750000 0.1250000), wk = 0.0000000 k( 169) = ( -0.8750000 -0.3750000 -0.1250000), wk = 0.0156250 k( 170) = ( 0.1250000 -0.3750000 -0.1250000), wk = 0.0000000 k( 171) = ( -0.1250000 0.8750000 0.3750000), wk = 0.0156250 k( 172) = ( 0.8750000 0.8750000 0.3750000), wk = 0.0000000 k( 173) = ( 0.1250000 0.8750000 -0.3750000), wk = 0.0156250 k( 174) = ( 1.1250000 0.8750000 -0.3750000), wk = 0.0000000 k( 175) = ( 0.3750000 0.8750000 0.1250000), wk = 0.0156250 k( 176) = ( 1.3750000 0.8750000 0.1250000), wk = 0.0000000 k( 177) = ( -0.3750000 0.8750000 -0.1250000), wk = 0.0156250 k( 178) = ( 0.6250000 0.8750000 -0.1250000), wk = 0.0000000 k( 179) = ( 0.8750000 0.1250000 0.3750000), wk = 0.0156250 k( 180) = ( 1.8750000 0.1250000 0.3750000), wk = 0.0000000 k( 181) = ( -0.8750000 -0.1250000 0.3750000), wk = 0.0156250 k( 182) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0000000 k( 183) = ( -0.1250000 -0.3750000 -0.8750000), wk = 0.0156250 k( 184) = ( 0.8750000 -0.3750000 -0.8750000), wk = 0.0000000 k( 185) = ( 0.1250000 0.3750000 -0.8750000), wk = 0.0156250 k( 186) = ( 1.1250000 0.3750000 -0.8750000), wk = 0.0000000 k( 187) = ( -0.3750000 -0.1250000 0.8750000), wk = 0.0156250 k( 188) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0000000 k( 189) = ( 0.3750000 0.1250000 0.8750000), wk = 0.0156250 k( 190) = ( 1.3750000 0.1250000 0.8750000), wk = 0.0000000 k( 191) = ( -0.8750000 0.3750000 -0.1250000), wk = 0.0156250 k( 192) = ( 0.1250000 0.3750000 -0.1250000), wk = 0.0000000 k( 193) = ( 0.8750000 0.3750000 0.1250000), wk = 0.0156250 k( 194) = ( 1.8750000 0.3750000 0.1250000), wk = 0.0000000 k( 195) = ( 0.1250000 -0.8750000 -0.3750000), wk = 0.0156250 k( 196) = ( 1.1250000 -0.8750000 -0.3750000), wk = 0.0000000 k( 197) = ( -0.1250000 -0.8750000 0.3750000), wk = 0.0156250 k( 198) = ( 0.8750000 -0.8750000 0.3750000), wk = 0.0000000 k( 199) = ( -0.3750000 -0.8750000 -0.1250000), wk = 0.0156250 k( 200) = ( 0.6250000 -0.8750000 -0.1250000), wk = 0.0000000 k( 201) = ( 0.3750000 -0.8750000 0.1250000), wk = 0.0156250 k( 202) = ( 1.3750000 -0.8750000 0.1250000), wk = 0.0000000 k( 203) = ( -0.8750000 -0.1250000 -0.3750000), wk = 0.0156250 k( 204) = ( 0.1250000 -0.1250000 -0.3750000), wk = 0.0000000 k( 205) = ( 0.8750000 0.1250000 -0.3750000), wk = 0.0156250 k( 206) = ( 1.8750000 0.1250000 -0.3750000), wk = 0.0000000 k( 207) = ( -0.1250000 0.6250000 -0.6250000), wk = 0.0156250 k( 208) = ( 0.8750000 0.6250000 -0.6250000), wk = 0.0000000 k( 209) = ( 0.6250000 0.1250000 -0.6250000), wk = 0.0156250 k( 210) = ( 1.6250000 0.1250000 -0.6250000), wk = 0.0000000 k( 211) = ( -0.6250000 -0.1250000 -0.6250000), wk = 0.0156250 k( 212) = ( 0.3750000 -0.1250000 -0.6250000), wk = 0.0000000 k( 213) = ( 0.6250000 -0.6250000 0.1250000), wk = 0.0156250 k( 214) = ( 1.6250000 -0.6250000 0.1250000), wk = 0.0000000 k( 215) = ( -0.6250000 -0.6250000 -0.1250000), wk = 0.0156250 k( 216) = ( 0.3750000 -0.6250000 -0.1250000), wk = 0.0000000 k( 217) = ( -0.1250000 0.6250000 0.6250000), wk = 0.0156250 k( 218) = ( 0.8750000 0.6250000 0.6250000), wk = 0.0000000 k( 219) = ( 0.1250000 0.6250000 -0.6250000), wk = 0.0156250 k( 220) = ( 1.1250000 0.6250000 -0.6250000), wk = 0.0000000 k( 221) = ( 0.6250000 0.6250000 0.1250000), wk = 0.0156250 k( 222) = ( 1.6250000 0.6250000 0.1250000), wk = 0.0000000 k( 223) = ( -0.6250000 0.6250000 -0.1250000), wk = 0.0156250 k( 224) = ( 0.3750000 0.6250000 -0.1250000), wk = 0.0000000 k( 225) = ( 0.6250000 0.1250000 0.6250000), wk = 0.0156250 k( 226) = ( 1.6250000 0.1250000 0.6250000), wk = 0.0000000 k( 227) = ( -0.6250000 -0.1250000 0.6250000), wk = 0.0156250 k( 228) = ( 0.3750000 -0.1250000 0.6250000), wk = 0.0000000 k( 229) = ( -0.3750000 0.3750000 -0.3750000), wk = 0.0156250 k( 230) = ( 0.6250000 0.3750000 -0.3750000), wk = 0.0000000 k( 231) = ( 0.3750000 0.3750000 -0.3750000), wk = 0.0156250 k( 232) = ( 1.3750000 0.3750000 -0.3750000), wk = 0.0000000 k( 233) = ( -0.3750000 -0.3750000 -0.3750000), wk = 0.0156250 k( 234) = ( 0.6250000 -0.3750000 -0.3750000), wk = 0.0000000 k( 235) = ( -0.3750000 0.3750000 -0.6250000), wk = 0.0156250 k( 236) = ( 0.6250000 0.3750000 -0.6250000), wk = 0.0000000 k( 237) = ( 0.3750000 0.3750000 -0.6250000), wk = 0.0156250 k( 238) = ( 1.3750000 0.3750000 -0.6250000), wk = 0.0000000 k( 239) = ( -0.3750000 -0.3750000 -0.6250000), wk = 0.0156250 k( 240) = ( 0.6250000 -0.3750000 -0.6250000), wk = 0.0000000 k( 241) = ( 0.6250000 -0.3750000 0.3750000), wk = 0.0156250 k( 242) = ( 1.6250000 -0.3750000 0.3750000), wk = 0.0000000 k( 243) = ( -0.6250000 -0.3750000 -0.3750000), wk = 0.0156250 k( 244) = ( 0.3750000 -0.3750000 -0.3750000), wk = 0.0000000 k( 245) = ( -0.3750000 0.6250000 0.3750000), wk = 0.0156250 k( 246) = ( 0.6250000 0.6250000 0.3750000), wk = 0.0000000 k( 247) = ( 0.3750000 0.6250000 -0.3750000), wk = 0.0156250 k( 248) = ( 1.3750000 0.6250000 -0.3750000), wk = 0.0000000 k( 249) = ( 0.3750000 0.6250000 0.3750000), wk = 0.0156250 k( 250) = ( 1.3750000 0.6250000 0.3750000), wk = 0.0000000 k( 251) = ( -0.3750000 0.6250000 -0.3750000), wk = 0.0156250 k( 252) = ( 0.6250000 0.6250000 -0.3750000), wk = 0.0000000 k( 253) = ( 0.6250000 0.3750000 0.3750000), wk = 0.0156250 k( 254) = ( 1.6250000 0.3750000 0.3750000), wk = 0.0000000 k( 255) = ( -0.6250000 -0.3750000 0.3750000), wk = 0.0156250 k( 256) = ( 0.3750000 -0.3750000 0.3750000), wk = 0.0000000 G cutoff = 189.7462 ( 2733 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 350, 4) NL pseudopotentials 0.04 Mb ( 350, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2733) G-vector shells 0.00 Mb ( 65) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.09 Mb ( 350, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/_phsi.save/charge-density.dat Starting wfc are 8 atomic wfcs total cpu time spent up to now is 0.06 secs per-process dynamical memory: 4.0 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.6 total cpu time spent up to now is 10.11 secs End of band structure calculation k = 0.1250 0.1250 0.1250 band energies (ev): -5.6039 4.6467 5.9568 5.9568 k = 1.1250 0.1250 0.1250 band energies (ev): -2.4615 -0.5936 2.7226 3.5069 k = 0.1250 0.1250 0.3750 band energies (ev): -5.0584 3.0175 4.9012 4.9910 k = 1.1250 0.1250 0.3750 band energies (ev): -2.2719 -0.7033 2.0783 3.2106 k = 0.1250 0.1250 0.6250 band energies (ev): -3.9883 1.3106 3.5165 3.9919 k = 1.1250 0.1250 0.6250 band energies (ev): -2.2719 -0.7033 2.0783 3.2106 k = 0.1250 0.1250 0.8750 band energies (ev): -2.4615 -0.5936 2.7226 3.5069 k = 1.1250 0.1250 0.8750 band energies (ev): -2.4615 -0.5936 2.7226 3.5069 k = 0.1250 0.3750 0.3750 band energies (ev): -4.5395 1.5909 3.8905 5.4637 k = 1.1250 0.3750 0.3750 band energies (ev): -2.8220 -0.4390 2.1614 4.3230 k = 0.1250 0.3750 0.6250 band energies (ev): -3.5490 0.3751 2.8565 4.2745 k = 1.1250 0.3750 0.6250 band energies (ev): -3.5490 0.3751 2.8565 4.2745 k = 0.1250 0.3750 0.8750 band energies (ev): -2.2719 -0.7033 2.0783 3.2106 k = 1.1250 0.3750 0.8750 band energies (ev): -3.9883 1.3106 3.5165 3.9919 k = 0.1250 0.6250 0.6250 band energies (ev): -2.8220 -0.4390 2.1614 4.3230 k = 1.1250 0.6250 0.6250 band energies (ev): -4.5395 1.5909 3.8905 5.4637 k = 0.3750 0.3750 0.3750 band energies (ev): -4.0849 0.2304 5.1432 5.1432 k = 1.3750 0.3750 0.3750 band energies (ev): -3.3346 -0.5842 3.9340 4.6556 k = 0.3750 0.3750 0.6250 band energies (ev): -3.3346 -0.5842 3.9340 4.6556 k = 1.3750 0.3750 0.6250 band energies (ev): -3.3346 -0.5842 3.9340 4.6556 k =-0.1250 0.1250-0.1250 band energies (ev): -5.6039 4.6467 5.9568 5.9568 k = 0.8750 0.1250-0.1250 band energies (ev): -2.4615 -0.5936 2.7226 3.5069 k = 0.1250 0.1250-0.1250 band energies (ev): -5.6039 4.6467 5.9568 5.9568 k = 1.1250 0.1250-0.1250 band energies (ev): -2.4615 -0.5936 2.7226 3.5069 k =-0.1250-0.1250-0.1250 band energies (ev): -5.6039 4.6467 5.9568 5.9568 k = 0.8750-0.1250-0.1250 band energies (ev): -2.4615 -0.5936 2.7226 3.5069 k =-0.1250 0.1250-0.3750 band energies (ev): -5.0584 3.0175 4.9012 4.9910 k = 0.8750 0.1250-0.3750 band energies (ev): -2.2719 -0.7033 2.0783 3.2106 k = 0.1250 0.1250-0.3750 band energies (ev): -5.0584 3.0175 4.9012 4.9910 k = 1.1250 0.1250-0.3750 band energies (ev): -2.2719 -0.7033 2.0783 3.2106 k =-0.1250-0.1250-0.3750 band energies (ev): -5.0584 3.0175 4.9012 4.9910 k = 0.8750-0.1250-0.3750 band energies (ev): -2.2719 -0.7033 2.0783 3.2106 k = 0.3750-0.1250 0.1250 band energies (ev): -5.0584 3.0175 4.9012 4.9910 k = 1.3750-0.1250 0.1250 band energies (ev): -3.9883 1.3106 3.5165 3.9919 k =-0.3750-0.1250-0.1250 band energies (ev): -5.0584 3.0175 4.9012 4.9910 k = 0.6250-0.1250-0.1250 band energies (ev): -3.9883 1.3106 3.5165 3.9919 k =-0.1250 0.3750 0.1250 band energies (ev): -5.0584 3.0175 4.9012 4.9910 k = 0.8750 0.3750 0.1250 band energies (ev): -2.2719 -0.7033 2.0783 3.2106 k = 0.1250 0.3750-0.1250 band energies (ev): -5.0584 3.0175 4.9012 4.9910 k = 1.1250 0.3750-0.1250 band energies (ev): -2.2719 -0.7033 2.0783 3.2106 k = 0.1250 0.3750 0.1250 band energies (ev): -5.0584 3.0175 4.9012 4.9910 k = 1.1250 0.3750 0.1250 band energies (ev): -2.2719 -0.7033 2.0783 3.2106 k =-0.1250 0.3750-0.1250 band energies (ev): -5.0584 3.0175 4.9012 4.9910 k = 0.8750 0.3750-0.1250 band energies (ev): -2.2719 -0.7033 2.0783 3.2106 k = 0.3750 0.1250 0.1250 band energies (ev): -5.0584 3.0175 4.9012 4.9910 k = 1.3750 0.1250 0.1250 band energies (ev): -3.9883 1.3106 3.5165 3.9919 k =-0.3750-0.1250 0.1250 band energies (ev): -5.0584 3.0175 4.9012 4.9910 k = 0.6250-0.1250 0.1250 band energies (ev): -3.9883 1.3106 3.5165 3.9919 k =-0.1250 0.1250-0.6250 band energies (ev): -3.9883 1.3106 3.5165 3.9919 k = 0.8750 0.1250-0.6250 band energies (ev): -2.2719 -0.7033 2.0783 3.2106 k = 0.1250 0.1250-0.6250 band energies (ev): -3.9883 1.3106 3.5165 3.9919 k = 1.1250 0.1250-0.6250 band energies (ev): -2.2719 -0.7033 2.0783 3.2106 k =-0.1250-0.1250-0.6250 band energies (ev): -3.9883 1.3106 3.5165 3.9919 k = 0.8750-0.1250-0.6250 band energies (ev): -2.2719 -0.7033 2.0783 3.2106 k = 0.6250-0.1250 0.1250 band energies (ev): -3.9883 1.3106 3.5165 3.9919 k = 1.6250-0.1250 0.1250 band energies (ev): -5.0584 3.0175 4.9012 4.9910 k =-0.6250-0.1250-0.1250 band energies (ev): -3.9883 1.3106 3.5165 3.9919 k = 0.3750-0.1250-0.1250 band energies (ev): -5.0584 3.0175 4.9012 4.9910 k =-0.1250 0.6250 0.1250 band energies (ev): -3.9883 1.3106 3.5165 3.9919 k = 0.8750 0.6250 0.1250 band energies (ev): -2.2719 -0.7033 2.0783 3.2106 k = 0.1250 0.6250-0.1250 band energies (ev): -3.9883 1.3106 3.5165 3.9919 k = 1.1250 0.6250-0.1250 band energies (ev): -2.2719 -0.7033 2.0783 3.2106 k = 0.1250 0.6250 0.1250 band energies (ev): -3.9883 1.3106 3.5165 3.9919 k = 1.1250 0.6250 0.1250 band energies (ev): -2.2719 -0.7033 2.0783 3.2106 k =-0.1250 0.6250-0.1250 band energies (ev): -3.9883 1.3106 3.5165 3.9919 k = 0.8750 0.6250-0.1250 band energies (ev): -2.2719 -0.7033 2.0783 3.2106 k = 0.6250 0.1250 0.1250 band energies (ev): -3.9883 1.3106 3.5165 3.9919 k = 1.6250 0.1250 0.1250 band energies (ev): -5.0584 3.0175 4.9012 4.9910 k =-0.6250-0.1250 0.1250 band energies (ev): -3.9883 1.3106 3.5165 3.9919 k = 0.3750-0.1250 0.1250 band energies (ev): -5.0584 3.0175 4.9012 4.9910 k =-0.1250 0.1250-0.8750 band energies (ev): -2.4615 -0.5936 2.7226 3.5069 k = 0.8750 0.1250-0.8750 band energies (ev): -2.4615 -0.5936 2.7226 3.5069 k = 0.1250 0.1250-0.8750 band energies (ev): -2.4615 -0.5936 2.7226 3.5069 k = 1.1250 0.1250-0.8750 band energies (ev): -2.4615 -0.5936 2.7226 3.5069 k =-0.1250-0.1250-0.8750 band energies (ev): -2.4615 -0.5936 2.7226 3.5069 k = 0.8750-0.1250-0.8750 band energies (ev): -2.4615 -0.5936 2.7226 3.5069 k = 0.8750-0.1250 0.1250 band energies (ev): -2.4615 -0.5936 2.7226 3.5069 k = 1.8750-0.1250 0.1250 band energies (ev): -5.6039 4.6467 5.9568 5.9568 k =-0.8750-0.1250-0.1250 band energies (ev): -2.4615 -0.5936 2.7226 3.5069 k = 0.1250-0.1250-0.1250 band energies (ev): -5.6039 4.6467 5.9568 5.9568 k =-0.1250 0.8750 0.1250 band energies (ev): -2.4615 -0.5936 2.7226 3.5069 k = 0.8750 0.8750 0.1250 band energies (ev): -2.4615 -0.5936 2.7226 3.5069 k = 0.1250 0.8750-0.1250 band energies (ev): -2.4615 -0.5936 2.7226 3.5069 k = 1.1250 0.8750-0.1250 band energies (ev): -2.4615 -0.5936 2.7226 3.5069 k = 0.1250 0.8750 0.1250 band energies (ev): -2.4615 -0.5936 2.7226 3.5069 k = 1.1250 0.8750 0.1250 band energies (ev): -2.4615 -0.5936 2.7226 3.5069 k =-0.1250 0.8750-0.1250 band energies (ev): -2.4615 -0.5936 2.7226 3.5069 k = 0.8750 0.8750-0.1250 band energies (ev): -2.4615 -0.5936 2.7226 3.5069 k = 0.8750 0.1250 0.1250 band energies (ev): -2.4615 -0.5936 2.7226 3.5069 k = 1.8750 0.1250 0.1250 band energies (ev): -5.6039 4.6467 5.9568 5.9568 k =-0.8750-0.1250 0.1250 band energies (ev): -2.4615 -0.5936 2.7226 3.5069 k = 0.1250-0.1250 0.1250 band energies (ev): -5.6039 4.6467 5.9568 5.9568 k =-0.1250 0.3750-0.3750 band energies (ev): -4.5395 1.5909 3.8905 5.4637 k = 0.8750 0.3750-0.3750 band energies (ev): -2.8220 -0.4390 2.1614 4.3230 k = 0.3750 0.1250-0.3750 band energies (ev): -4.5395 1.5909 3.8905 5.4637 k = 1.3750 0.1250-0.3750 band energies (ev): -3.5490 0.3751 2.8565 4.2745 k =-0.3750-0.1250-0.3750 band energies (ev): -4.5395 1.5909 3.8905 5.4637 k = 0.6250-0.1250-0.3750 band energies (ev): -3.5490 0.3751 2.8565 4.2745 k = 0.3750-0.3750 0.1250 band energies (ev): -4.5395 1.5909 3.8905 5.4637 k = 1.3750-0.3750 0.1250 band energies (ev): -3.5490 0.3751 2.8565 4.2745 k =-0.3750-0.3750-0.1250 band energies (ev): -4.5395 1.5909 3.8905 5.4637 k = 0.6250-0.3750-0.1250 band energies (ev): -3.5490 0.3751 2.8565 4.2745 k =-0.1250 0.3750 0.3750 band energies (ev): -4.5395 1.5909 3.8905 5.4637 k = 0.8750 0.3750 0.3750 band energies (ev): -2.8220 -0.4390 2.1614 4.3230 k = 0.1250 0.3750-0.3750 band energies (ev): -4.5395 1.5909 3.8905 5.4637 k = 1.1250 0.3750-0.3750 band energies (ev): -2.8220 -0.4390 2.1614 4.3230 k = 0.3750 0.3750 0.1250 band energies (ev): -4.5395 1.5909 3.8905 5.4637 k = 1.3750 0.3750 0.1250 band energies (ev): -3.5490 0.3751 2.8565 4.2745 k =-0.3750 0.3750-0.1250 band energies (ev): -4.5395 1.5909 3.8905 5.4637 k = 0.6250 0.3750-0.1250 band energies (ev): -3.5490 0.3751 2.8565 4.2745 k = 0.3750 0.1250 0.3750 band energies (ev): -4.5395 1.5909 3.8905 5.4637 k = 1.3750 0.1250 0.3750 band energies (ev): -3.5490 0.3751 2.8565 4.2745 k =-0.3750-0.1250 0.3750 band energies (ev): -4.5395 1.5909 3.8905 5.4637 k = 0.6250-0.1250 0.3750 band energies (ev): -3.5490 0.3751 2.8565 4.2745 k =-0.1250 0.3750-0.6250 band energies (ev): -3.5490 0.3751 2.8565 4.2745 k = 0.8750 0.3750-0.6250 band energies (ev): -3.5490 0.3751 2.8565 4.2745 k = 0.3750 0.1250-0.6250 band energies (ev): -3.5490 0.3751 2.8565 4.2745 k = 1.3750 0.1250-0.6250 band energies (ev): -2.8220 -0.4390 2.1614 4.3230 k =-0.3750-0.1250-0.6250 band energies (ev): -3.5490 0.3751 2.8565 4.2745 k = 0.6250-0.1250-0.6250 band energies (ev): -2.8220 -0.4390 2.1614 4.3230 k = 0.6250-0.3750 0.1250 band energies (ev): -3.5490 0.3751 2.8565 4.2745 k = 1.6250-0.3750 0.1250 band energies (ev): -4.5395 1.5909 3.8905 5.4637 k =-0.6250-0.3750-0.1250 band energies (ev): -3.5490 0.3751 2.8565 4.2745 k = 0.3750-0.3750-0.1250 band energies (ev): -4.5395 1.5909 3.8905 5.4637 k =-0.1250 0.6250 0.3750 band energies (ev): -3.5490 0.3751 2.8565 4.2745 k = 0.8750 0.6250 0.3750 band energies (ev): -3.5490 0.3751 2.8565 4.2745 k = 0.1250 0.6250-0.3750 band energies (ev): -3.5490 0.3751 2.8565 4.2745 k = 1.1250 0.6250-0.3750 band energies (ev): -3.5490 0.3751 2.8565 4.2745 k = 0.3750 0.6250 0.1250 band energies (ev): -3.5490 0.3751 2.8565 4.2745 k = 1.3750 0.6250 0.1250 band energies (ev): -2.8220 -0.4390 2.1614 4.3230 k =-0.3750 0.6250-0.1250 band energies (ev): -3.5490 0.3751 2.8565 4.2745 k = 0.6250 0.6250-0.1250 band energies (ev): -2.8220 -0.4390 2.1614 4.3230 k = 0.6250 0.1250 0.3750 band energies (ev): -3.5490 0.3751 2.8565 4.2745 k = 1.6250 0.1250 0.3750 band energies (ev): -4.5395 1.5909 3.8905 5.4637 k =-0.6250-0.1250 0.3750 band energies (ev): -3.5490 0.3751 2.8565 4.2745 k = 0.3750-0.1250 0.3750 band energies (ev): -4.5395 1.5909 3.8905 5.4637 k =-0.1250-0.3750-0.6250 band energies (ev): -3.5490 0.3751 2.8565 4.2745 k = 0.8750-0.3750-0.6250 band energies (ev): -3.5490 0.3751 2.8565 4.2745 k = 0.1250 0.3750-0.6250 band energies (ev): -3.5490 0.3751 2.8565 4.2745 k = 1.1250 0.3750-0.6250 band energies (ev): -3.5490 0.3751 2.8565 4.2745 k =-0.3750-0.1250 0.6250 band energies (ev): -3.5490 0.3751 2.8565 4.2745 k = 0.6250-0.1250 0.6250 band energies (ev): -2.8220 -0.4390 2.1614 4.3230 k = 0.3750 0.1250 0.6250 band energies (ev): -3.5490 0.3751 2.8565 4.2745 k = 1.3750 0.1250 0.6250 band energies (ev): -2.8220 -0.4390 2.1614 4.3230 k =-0.6250 0.3750-0.1250 band energies (ev): -3.5490 0.3751 2.8565 4.2745 k = 0.3750 0.3750-0.1250 band energies (ev): -4.5395 1.5909 3.8905 5.4637 k = 0.6250 0.3750 0.1250 band energies (ev): -3.5490 0.3751 2.8565 4.2745 k = 1.6250 0.3750 0.1250 band energies (ev): -4.5395 1.5909 3.8905 5.4637 k = 0.1250-0.6250-0.3750 band energies (ev): -3.5490 0.3751 2.8565 4.2745 k = 1.1250-0.6250-0.3750 band energies (ev): -3.5490 0.3751 2.8565 4.2745 k =-0.1250-0.6250 0.3750 band energies (ev): -3.5490 0.3751 2.8565 4.2745 k = 0.8750-0.6250 0.3750 band energies (ev): -3.5490 0.3751 2.8565 4.2745 k =-0.3750-0.6250-0.1250 band energies (ev): -3.5490 0.3751 2.8565 4.2745 k = 0.6250-0.6250-0.1250 band energies (ev): -2.8220 -0.4390 2.1614 4.3230 k = 0.3750-0.6250 0.1250 band energies (ev): -3.5490 0.3751 2.8565 4.2745 k = 1.3750-0.6250 0.1250 band energies (ev): -2.8220 -0.4390 2.1614 4.3230 k =-0.6250-0.1250-0.3750 band energies (ev): -3.5490 0.3751 2.8565 4.2745 k = 0.3750-0.1250-0.3750 band energies (ev): -4.5395 1.5909 3.8905 5.4637 k = 0.6250 0.1250-0.3750 band energies (ev): -3.5490 0.3751 2.8565 4.2745 k = 1.6250 0.1250-0.3750 band energies (ev): -4.5395 1.5909 3.8905 5.4637 k =-0.1250 0.3750-0.8750 band energies (ev): -2.2719 -0.7033 2.0783 3.2106 k = 0.8750 0.3750-0.8750 band energies (ev): -3.9883 1.3106 3.5165 3.9919 k = 0.3750 0.1250-0.8750 band energies (ev): -2.2719 -0.7033 2.0783 3.2106 k = 1.3750 0.1250-0.8750 band energies (ev): -2.2719 -0.7033 2.0783 3.2106 k =-0.3750-0.1250-0.8750 band energies (ev): -2.2719 -0.7033 2.0783 3.2106 k = 0.6250-0.1250-0.8750 band energies (ev): -2.2719 -0.7033 2.0783 3.2106 k = 0.8750-0.3750 0.1250 band energies (ev): -2.2719 -0.7033 2.0783 3.2106 k = 1.8750-0.3750 0.1250 band energies (ev): -5.0584 3.0175 4.9012 4.9910 k =-0.8750-0.3750-0.1250 band energies (ev): -2.2719 -0.7033 2.0783 3.2106 k = 0.1250-0.3750-0.1250 band energies (ev): -5.0584 3.0175 4.9012 4.9910 k =-0.1250 0.8750 0.3750 band energies (ev): -2.2719 -0.7033 2.0783 3.2106 k = 0.8750 0.8750 0.3750 band energies (ev): -3.9883 1.3106 3.5165 3.9919 k = 0.1250 0.8750-0.3750 band energies (ev): -2.2719 -0.7033 2.0783 3.2106 k = 1.1250 0.8750-0.3750 band energies (ev): -3.9883 1.3106 3.5165 3.9919 k = 0.3750 0.8750 0.1250 band energies (ev): -2.2719 -0.7033 2.0783 3.2106 k = 1.3750 0.8750 0.1250 band energies (ev): -2.2719 -0.7033 2.0783 3.2106 k =-0.3750 0.8750-0.1250 band energies (ev): -2.2719 -0.7033 2.0783 3.2106 k = 0.6250 0.8750-0.1250 band energies (ev): -2.2719 -0.7033 2.0783 3.2106 k = 0.8750 0.1250 0.3750 band energies (ev): -2.2719 -0.7033 2.0783 3.2106 k = 1.8750 0.1250 0.3750 band energies (ev): -5.0584 3.0175 4.9012 4.9910 k =-0.8750-0.1250 0.3750 band energies (ev): -2.2719 -0.7033 2.0783 3.2106 k = 0.1250-0.1250 0.3750 band energies (ev): -5.0584 3.0175 4.9012 4.9910 k =-0.1250-0.3750-0.8750 band energies (ev): -2.2719 -0.7033 2.0783 3.2106 k = 0.8750-0.3750-0.8750 band energies (ev): -3.9883 1.3106 3.5165 3.9919 k = 0.1250 0.3750-0.8750 band energies (ev): -2.2719 -0.7033 2.0783 3.2106 k = 1.1250 0.3750-0.8750 band energies (ev): -3.9883 1.3106 3.5165 3.9919 k =-0.3750-0.1250 0.8750 band energies (ev): -2.2719 -0.7033 2.0783 3.2106 k = 0.6250-0.1250 0.8750 band energies (ev): -2.2719 -0.7033 2.0783 3.2106 k = 0.3750 0.1250 0.8750 band energies (ev): -2.2719 -0.7033 2.0783 3.2106 k = 1.3750 0.1250 0.8750 band energies (ev): -2.2719 -0.7033 2.0783 3.2106 k =-0.8750 0.3750-0.1250 band energies (ev): -2.2719 -0.7033 2.0783 3.2106 k = 0.1250 0.3750-0.1250 band energies (ev): -5.0584 3.0175 4.9012 4.9910 k = 0.8750 0.3750 0.1250 band energies (ev): -2.2719 -0.7033 2.0783 3.2106 k = 1.8750 0.3750 0.1250 band energies (ev): -5.0584 3.0175 4.9012 4.9910 k = 0.1250-0.8750-0.3750 band energies (ev): -2.2719 -0.7033 2.0783 3.2106 k = 1.1250-0.8750-0.3750 band energies (ev): -3.9883 1.3106 3.5165 3.9919 k =-0.1250-0.8750 0.3750 band energies (ev): -2.2719 -0.7033 2.0783 3.2106 k = 0.8750-0.8750 0.3750 band energies (ev): -3.9883 1.3106 3.5165 3.9919 k =-0.3750-0.8750-0.1250 band energies (ev): -2.2719 -0.7033 2.0783 3.2106 k = 0.6250-0.8750-0.1250 band energies (ev): -2.2719 -0.7033 2.0783 3.2106 k = 0.3750-0.8750 0.1250 band energies (ev): -2.2719 -0.7033 2.0783 3.2106 k = 1.3750-0.8750 0.1250 band energies (ev): -2.2719 -0.7033 2.0783 3.2106 k =-0.8750-0.1250-0.3750 band energies (ev): -2.2719 -0.7033 2.0783 3.2106 k = 0.1250-0.1250-0.3750 band energies (ev): -5.0584 3.0175 4.9012 4.9910 k = 0.8750 0.1250-0.3750 band energies (ev): -2.2719 -0.7033 2.0783 3.2106 k = 1.8750 0.1250-0.3750 band energies (ev): -5.0584 3.0175 4.9012 4.9910 k =-0.1250 0.6250-0.6250 band energies (ev): -2.8220 -0.4390 2.1614 4.3230 k = 0.8750 0.6250-0.6250 band energies (ev): -4.5395 1.5909 3.8905 5.4637 k = 0.6250 0.1250-0.6250 band energies (ev): -2.8220 -0.4390 2.1614 4.3230 k = 1.6250 0.1250-0.6250 band energies (ev): -3.5490 0.3751 2.8565 4.2745 k =-0.6250-0.1250-0.6250 band energies (ev): -2.8220 -0.4390 2.1614 4.3230 k = 0.3750-0.1250-0.6250 band energies (ev): -3.5490 0.3751 2.8565 4.2745 k = 0.6250-0.6250 0.1250 band energies (ev): -2.8220 -0.4390 2.1614 4.3230 k = 1.6250-0.6250 0.1250 band energies (ev): -3.5490 0.3751 2.8565 4.2745 k =-0.6250-0.6250-0.1250 band energies (ev): -2.8220 -0.4390 2.1614 4.3230 k = 0.3750-0.6250-0.1250 band energies (ev): -3.5490 0.3751 2.8565 4.2745 k =-0.1250 0.6250 0.6250 band energies (ev): -2.8220 -0.4390 2.1614 4.3230 k = 0.8750 0.6250 0.6250 band energies (ev): -4.5395 1.5909 3.8905 5.4637 k = 0.1250 0.6250-0.6250 band energies (ev): -2.8220 -0.4390 2.1614 4.3230 k = 1.1250 0.6250-0.6250 band energies (ev): -4.5395 1.5909 3.8905 5.4637 k = 0.6250 0.6250 0.1250 band energies (ev): -2.8220 -0.4390 2.1614 4.3230 k = 1.6250 0.6250 0.1250 band energies (ev): -3.5490 0.3751 2.8565 4.2745 k =-0.6250 0.6250-0.1250 band energies (ev): -2.8220 -0.4390 2.1614 4.3230 k = 0.3750 0.6250-0.1250 band energies (ev): -3.5490 0.3751 2.8565 4.2745 k = 0.6250 0.1250 0.6250 band energies (ev): -2.8220 -0.4390 2.1614 4.3230 k = 1.6250 0.1250 0.6250 band energies (ev): -3.5490 0.3751 2.8565 4.2745 k =-0.6250-0.1250 0.6250 band energies (ev): -2.8220 -0.4390 2.1614 4.3230 k = 0.3750-0.1250 0.6250 band energies (ev): -3.5490 0.3751 2.8565 4.2745 k =-0.3750 0.3750-0.3750 band energies (ev): -4.0849 0.2304 5.1432 5.1432 k = 0.6250 0.3750-0.3750 band energies (ev): -3.3346 -0.5842 3.9340 4.6556 k = 0.3750 0.3750-0.3750 band energies (ev): -4.0849 0.2304 5.1432 5.1432 k = 1.3750 0.3750-0.3750 band energies (ev): -3.3346 -0.5842 3.9340 4.6556 k =-0.3750-0.3750-0.3750 band energies (ev): -4.0849 0.2304 5.1432 5.1432 k = 0.6250-0.3750-0.3750 band energies (ev): -3.3346 -0.5842 3.9340 4.6556 k =-0.3750 0.3750-0.6250 band energies (ev): -3.3346 -0.5842 3.9340 4.6556 k = 0.6250 0.3750-0.6250 band energies (ev): -3.3346 -0.5842 3.9340 4.6556 k = 0.3750 0.3750-0.6250 band energies (ev): -3.3346 -0.5842 3.9340 4.6556 k = 1.3750 0.3750-0.6250 band energies (ev): -3.3346 -0.5842 3.9340 4.6556 k =-0.3750-0.3750-0.6250 band energies (ev): -3.3346 -0.5842 3.9340 4.6556 k = 0.6250-0.3750-0.6250 band energies (ev): -3.3346 -0.5842 3.9340 4.6556 k = 0.6250-0.3750 0.3750 band energies (ev): -3.3346 -0.5842 3.9340 4.6556 k = 1.6250-0.3750 0.3750 band energies (ev): -4.0849 0.2304 5.1432 5.1432 k =-0.6250-0.3750-0.3750 band energies (ev): -3.3346 -0.5842 3.9340 4.6556 k = 0.3750-0.3750-0.3750 band energies (ev): -4.0849 0.2304 5.1432 5.1432 k =-0.3750 0.6250 0.3750 band energies (ev): -3.3346 -0.5842 3.9340 4.6556 k = 0.6250 0.6250 0.3750 band energies (ev): -3.3346 -0.5842 3.9340 4.6556 k = 0.3750 0.6250-0.3750 band energies (ev): -3.3346 -0.5842 3.9340 4.6556 k = 1.3750 0.6250-0.3750 band energies (ev): -3.3346 -0.5842 3.9340 4.6556 k = 0.3750 0.6250 0.3750 band energies (ev): -3.3346 -0.5842 3.9340 4.6556 k = 1.3750 0.6250 0.3750 band energies (ev): -3.3346 -0.5842 3.9340 4.6556 k =-0.3750 0.6250-0.3750 band energies (ev): -3.3346 -0.5842 3.9340 4.6556 k = 0.6250 0.6250-0.3750 band energies (ev): -3.3346 -0.5842 3.9340 4.6556 k = 0.6250 0.3750 0.3750 band energies (ev): -3.3346 -0.5842 3.9340 4.6556 k = 1.6250 0.3750 0.3750 band energies (ev): -4.0849 0.2304 5.1432 5.1432 k =-0.6250-0.3750 0.3750 band energies (ev): -3.3346 -0.5842 3.9340 4.6556 k = 0.3750-0.3750 0.3750 band energies (ev): -4.0849 0.2304 5.1432 5.1432 Writing output data file si.save bravais-lattice index = 2 lattice parameter (a_0) = 10.2000 a.u. unit-cell volume = 265.3020 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 kinetic-energy cut-off = 18.0000 Ry charge density cut-off = 72.0000 Ry convergence threshold = 1.0E-14 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.20000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Si 28.0800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 Si 28.0800 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 1.0000000 0.0000000 0.0000000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 189.7462 ( 2733 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 256 cart. coord. in units 2pi/a_0 k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0156250 k( 2) = ( 1.1250000 0.1250000 0.1250000), wk = 0.0000000 k( 3) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0156250 k( 4) = ( 1.1250000 0.1250000 0.3750000), wk = 0.0000000 k( 5) = ( 0.1250000 0.1250000 0.6250000), wk = 0.0156250 k( 6) = ( 1.1250000 0.1250000 0.6250000), wk = 0.0000000 k( 7) = ( 0.1250000 0.1250000 0.8750000), wk = 0.0156250 k( 8) = ( 1.1250000 0.1250000 0.8750000), wk = 0.0000000 k( 9) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0156250 k( 10) = ( 1.1250000 0.3750000 0.3750000), wk = 0.0000000 k( 11) = ( 0.1250000 0.3750000 0.6250000), wk = 0.0156250 k( 12) = ( 1.1250000 0.3750000 0.6250000), wk = 0.0000000 k( 13) = ( 0.1250000 0.3750000 0.8750000), wk = 0.0156250 k( 14) = ( 1.1250000 0.3750000 0.8750000), wk = 0.0000000 k( 15) = ( 0.1250000 0.6250000 0.6250000), wk = 0.0156250 k( 16) = ( 1.1250000 0.6250000 0.6250000), wk = 0.0000000 k( 17) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0156250 k( 18) = ( 1.3750000 0.3750000 0.3750000), wk = 0.0000000 k( 19) = ( 0.3750000 0.3750000 0.6250000), wk = 0.0156250 k( 20) = ( 1.3750000 0.3750000 0.6250000), wk = 0.0000000 k( 21) = ( -0.1250000 0.1250000 -0.1250000), wk = 0.0156250 k( 22) = ( 0.8750000 0.1250000 -0.1250000), wk = 0.0000000 k( 23) = ( 0.1250000 0.1250000 -0.1250000), wk = 0.0156250 k( 24) = ( 1.1250000 0.1250000 -0.1250000), wk = 0.0000000 k( 25) = ( -0.1250000 -0.1250000 -0.1250000), wk = 0.0156250 k( 26) = ( 0.8750000 -0.1250000 -0.1250000), wk = 0.0000000 k( 27) = ( -0.1250000 0.1250000 -0.3750000), wk = 0.0156250 k( 28) = ( 0.8750000 0.1250000 -0.3750000), wk = 0.0000000 k( 29) = ( 0.1250000 0.1250000 -0.3750000), wk = 0.0156250 k( 30) = ( 1.1250000 0.1250000 -0.3750000), wk = 0.0000000 k( 31) = ( -0.1250000 -0.1250000 -0.3750000), wk = 0.0156250 k( 32) = ( 0.8750000 -0.1250000 -0.3750000), wk = 0.0000000 k( 33) = ( 0.3750000 -0.1250000 0.1250000), wk = 0.0156250 k( 34) = ( 1.3750000 -0.1250000 0.1250000), wk = 0.0000000 k( 35) = ( -0.3750000 -0.1250000 -0.1250000), wk = 0.0156250 k( 36) = ( 0.6250000 -0.1250000 -0.1250000), wk = 0.0000000 k( 37) = ( -0.1250000 0.3750000 0.1250000), wk = 0.0156250 k( 38) = ( 0.8750000 0.3750000 0.1250000), wk = 0.0000000 k( 39) = ( 0.1250000 0.3750000 -0.1250000), wk = 0.0156250 k( 40) = ( 1.1250000 0.3750000 -0.1250000), wk = 0.0000000 k( 41) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0156250 k( 42) = ( 1.1250000 0.3750000 0.1250000), wk = 0.0000000 k( 43) = ( -0.1250000 0.3750000 -0.1250000), wk = 0.0156250 k( 44) = ( 0.8750000 0.3750000 -0.1250000), wk = 0.0000000 k( 45) = ( 0.3750000 0.1250000 0.1250000), wk = 0.0156250 k( 46) = ( 1.3750000 0.1250000 0.1250000), wk = 0.0000000 k( 47) = ( -0.3750000 -0.1250000 0.1250000), wk = 0.0156250 k( 48) = ( 0.6250000 -0.1250000 0.1250000), wk = 0.0000000 k( 49) = ( -0.1250000 0.1250000 -0.6250000), wk = 0.0156250 k( 50) = ( 0.8750000 0.1250000 -0.6250000), wk = 0.0000000 k( 51) = ( 0.1250000 0.1250000 -0.6250000), wk = 0.0156250 k( 52) = ( 1.1250000 0.1250000 -0.6250000), wk = 0.0000000 k( 53) = ( -0.1250000 -0.1250000 -0.6250000), wk = 0.0156250 k( 54) = ( 0.8750000 -0.1250000 -0.6250000), wk = 0.0000000 k( 55) = ( 0.6250000 -0.1250000 0.1250000), wk = 0.0156250 k( 56) = ( 1.6250000 -0.1250000 0.1250000), wk = 0.0000000 k( 57) = ( -0.6250000 -0.1250000 -0.1250000), wk = 0.0156250 k( 58) = ( 0.3750000 -0.1250000 -0.1250000), wk = 0.0000000 k( 59) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0156250 k( 60) = ( 0.8750000 0.6250000 0.1250000), wk = 0.0000000 k( 61) = ( 0.1250000 0.6250000 -0.1250000), wk = 0.0156250 k( 62) = ( 1.1250000 0.6250000 -0.1250000), wk = 0.0000000 k( 63) = ( 0.1250000 0.6250000 0.1250000), wk = 0.0156250 k( 64) = ( 1.1250000 0.6250000 0.1250000), wk = 0.0000000 k( 65) = ( -0.1250000 0.6250000 -0.1250000), wk = 0.0156250 k( 66) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.0000000 k( 67) = ( 0.6250000 0.1250000 0.1250000), wk = 0.0156250 k( 68) = ( 1.6250000 0.1250000 0.1250000), wk = 0.0000000 k( 69) = ( -0.6250000 -0.1250000 0.1250000), wk = 0.0156250 k( 70) = ( 0.3750000 -0.1250000 0.1250000), wk = 0.0000000 k( 71) = ( -0.1250000 0.1250000 -0.8750000), wk = 0.0156250 k( 72) = ( 0.8750000 0.1250000 -0.8750000), wk = 0.0000000 k( 73) = ( 0.1250000 0.1250000 -0.8750000), wk = 0.0156250 k( 74) = ( 1.1250000 0.1250000 -0.8750000), wk = 0.0000000 k( 75) = ( -0.1250000 -0.1250000 -0.8750000), wk = 0.0156250 k( 76) = ( 0.8750000 -0.1250000 -0.8750000), wk = 0.0000000 k( 77) = ( 0.8750000 -0.1250000 0.1250000), wk = 0.0156250 k( 78) = ( 1.8750000 -0.1250000 0.1250000), wk = 0.0000000 k( 79) = ( -0.8750000 -0.1250000 -0.1250000), wk = 0.0156250 k( 80) = ( 0.1250000 -0.1250000 -0.1250000), wk = 0.0000000 k( 81) = ( -0.1250000 0.8750000 0.1250000), wk = 0.0156250 k( 82) = ( 0.8750000 0.8750000 0.1250000), wk = 0.0000000 k( 83) = ( 0.1250000 0.8750000 -0.1250000), wk = 0.0156250 k( 84) = ( 1.1250000 0.8750000 -0.1250000), wk = 0.0000000 k( 85) = ( 0.1250000 0.8750000 0.1250000), wk = 0.0156250 k( 86) = ( 1.1250000 0.8750000 0.1250000), wk = 0.0000000 k( 87) = ( -0.1250000 0.8750000 -0.1250000), wk = 0.0156250 k( 88) = ( 0.8750000 0.8750000 -0.1250000), wk = 0.0000000 k( 89) = ( 0.8750000 0.1250000 0.1250000), wk = 0.0156250 k( 90) = ( 1.8750000 0.1250000 0.1250000), wk = 0.0000000 k( 91) = ( -0.8750000 -0.1250000 0.1250000), wk = 0.0156250 k( 92) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0000000 k( 93) = ( -0.1250000 0.3750000 -0.3750000), wk = 0.0156250 k( 94) = ( 0.8750000 0.3750000 -0.3750000), wk = 0.0000000 k( 95) = ( 0.3750000 0.1250000 -0.3750000), wk = 0.0156250 k( 96) = ( 1.3750000 0.1250000 -0.3750000), wk = 0.0000000 k( 97) = ( -0.3750000 -0.1250000 -0.3750000), wk = 0.0156250 k( 98) = ( 0.6250000 -0.1250000 -0.3750000), wk = 0.0000000 k( 99) = ( 0.3750000 -0.3750000 0.1250000), wk = 0.0156250 k( 100) = ( 1.3750000 -0.3750000 0.1250000), wk = 0.0000000 k( 101) = ( -0.3750000 -0.3750000 -0.1250000), wk = 0.0156250 k( 102) = ( 0.6250000 -0.3750000 -0.1250000), wk = 0.0000000 k( 103) = ( -0.1250000 0.3750000 0.3750000), wk = 0.0156250 k( 104) = ( 0.8750000 0.3750000 0.3750000), wk = 0.0000000 k( 105) = ( 0.1250000 0.3750000 -0.3750000), wk = 0.0156250 k( 106) = ( 1.1250000 0.3750000 -0.3750000), wk = 0.0000000 k( 107) = ( 0.3750000 0.3750000 0.1250000), wk = 0.0156250 k( 108) = ( 1.3750000 0.3750000 0.1250000), wk = 0.0000000 k( 109) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0156250 k( 110) = ( 0.6250000 0.3750000 -0.1250000), wk = 0.0000000 k( 111) = ( 0.3750000 0.1250000 0.3750000), wk = 0.0156250 k( 112) = ( 1.3750000 0.1250000 0.3750000), wk = 0.0000000 k( 113) = ( -0.3750000 -0.1250000 0.3750000), wk = 0.0156250 k( 114) = ( 0.6250000 -0.1250000 0.3750000), wk = 0.0000000 k( 115) = ( -0.1250000 0.3750000 -0.6250000), wk = 0.0156250 k( 116) = ( 0.8750000 0.3750000 -0.6250000), wk = 0.0000000 k( 117) = ( 0.3750000 0.1250000 -0.6250000), wk = 0.0156250 k( 118) = ( 1.3750000 0.1250000 -0.6250000), wk = 0.0000000 k( 119) = ( -0.3750000 -0.1250000 -0.6250000), wk = 0.0156250 k( 120) = ( 0.6250000 -0.1250000 -0.6250000), wk = 0.0000000 k( 121) = ( 0.6250000 -0.3750000 0.1250000), wk = 0.0156250 k( 122) = ( 1.6250000 -0.3750000 0.1250000), wk = 0.0000000 k( 123) = ( -0.6250000 -0.3750000 -0.1250000), wk = 0.0156250 k( 124) = ( 0.3750000 -0.3750000 -0.1250000), wk = 0.0000000 k( 125) = ( -0.1250000 0.6250000 0.3750000), wk = 0.0156250 k( 126) = ( 0.8750000 0.6250000 0.3750000), wk = 0.0000000 k( 127) = ( 0.1250000 0.6250000 -0.3750000), wk = 0.0156250 k( 128) = ( 1.1250000 0.6250000 -0.3750000), wk = 0.0000000 k( 129) = ( 0.3750000 0.6250000 0.1250000), wk = 0.0156250 k( 130) = ( 1.3750000 0.6250000 0.1250000), wk = 0.0000000 k( 131) = ( -0.3750000 0.6250000 -0.1250000), wk = 0.0156250 k( 132) = ( 0.6250000 0.6250000 -0.1250000), wk = 0.0000000 k( 133) = ( 0.6250000 0.1250000 0.3750000), wk = 0.0156250 k( 134) = ( 1.6250000 0.1250000 0.3750000), wk = 0.0000000 k( 135) = ( -0.6250000 -0.1250000 0.3750000), wk = 0.0156250 k( 136) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0000000 k( 137) = ( -0.1250000 -0.3750000 -0.6250000), wk = 0.0156250 k( 138) = ( 0.8750000 -0.3750000 -0.6250000), wk = 0.0000000 k( 139) = ( 0.1250000 0.3750000 -0.6250000), wk = 0.0156250 k( 140) = ( 1.1250000 0.3750000 -0.6250000), wk = 0.0000000 k( 141) = ( -0.3750000 -0.1250000 0.6250000), wk = 0.0156250 k( 142) = ( 0.6250000 -0.1250000 0.6250000), wk = 0.0000000 k( 143) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0156250 k( 144) = ( 1.3750000 0.1250000 0.6250000), wk = 0.0000000 k( 145) = ( -0.6250000 0.3750000 -0.1250000), wk = 0.0156250 k( 146) = ( 0.3750000 0.3750000 -0.1250000), wk = 0.0000000 k( 147) = ( 0.6250000 0.3750000 0.1250000), wk = 0.0156250 k( 148) = ( 1.6250000 0.3750000 0.1250000), wk = 0.0000000 k( 149) = ( 0.1250000 -0.6250000 -0.3750000), wk = 0.0156250 k( 150) = ( 1.1250000 -0.6250000 -0.3750000), wk = 0.0000000 k( 151) = ( -0.1250000 -0.6250000 0.3750000), wk = 0.0156250 k( 152) = ( 0.8750000 -0.6250000 0.3750000), wk = 0.0000000 k( 153) = ( -0.3750000 -0.6250000 -0.1250000), wk = 0.0156250 k( 154) = ( 0.6250000 -0.6250000 -0.1250000), wk = 0.0000000 k( 155) = ( 0.3750000 -0.6250000 0.1250000), wk = 0.0156250 k( 156) = ( 1.3750000 -0.6250000 0.1250000), wk = 0.0000000 k( 157) = ( -0.6250000 -0.1250000 -0.3750000), wk = 0.0156250 k( 158) = ( 0.3750000 -0.1250000 -0.3750000), wk = 0.0000000 k( 159) = ( 0.6250000 0.1250000 -0.3750000), wk = 0.0156250 k( 160) = ( 1.6250000 0.1250000 -0.3750000), wk = 0.0000000 k( 161) = ( -0.1250000 0.3750000 -0.8750000), wk = 0.0156250 k( 162) = ( 0.8750000 0.3750000 -0.8750000), wk = 0.0000000 k( 163) = ( 0.3750000 0.1250000 -0.8750000), wk = 0.0156250 k( 164) = ( 1.3750000 0.1250000 -0.8750000), wk = 0.0000000 k( 165) = ( -0.3750000 -0.1250000 -0.8750000), wk = 0.0156250 k( 166) = ( 0.6250000 -0.1250000 -0.8750000), wk = 0.0000000 k( 167) = ( 0.8750000 -0.3750000 0.1250000), wk = 0.0156250 k( 168) = ( 1.8750000 -0.3750000 0.1250000), wk = 0.0000000 k( 169) = ( -0.8750000 -0.3750000 -0.1250000), wk = 0.0156250 k( 170) = ( 0.1250000 -0.3750000 -0.1250000), wk = 0.0000000 k( 171) = ( -0.1250000 0.8750000 0.3750000), wk = 0.0156250 k( 172) = ( 0.8750000 0.8750000 0.3750000), wk = 0.0000000 k( 173) = ( 0.1250000 0.8750000 -0.3750000), wk = 0.0156250 k( 174) = ( 1.1250000 0.8750000 -0.3750000), wk = 0.0000000 k( 175) = ( 0.3750000 0.8750000 0.1250000), wk = 0.0156250 k( 176) = ( 1.3750000 0.8750000 0.1250000), wk = 0.0000000 k( 177) = ( -0.3750000 0.8750000 -0.1250000), wk = 0.0156250 k( 178) = ( 0.6250000 0.8750000 -0.1250000), wk = 0.0000000 k( 179) = ( 0.8750000 0.1250000 0.3750000), wk = 0.0156250 k( 180) = ( 1.8750000 0.1250000 0.3750000), wk = 0.0000000 k( 181) = ( -0.8750000 -0.1250000 0.3750000), wk = 0.0156250 k( 182) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0000000 k( 183) = ( -0.1250000 -0.3750000 -0.8750000), wk = 0.0156250 k( 184) = ( 0.8750000 -0.3750000 -0.8750000), wk = 0.0000000 k( 185) = ( 0.1250000 0.3750000 -0.8750000), wk = 0.0156250 k( 186) = ( 1.1250000 0.3750000 -0.8750000), wk = 0.0000000 k( 187) = ( -0.3750000 -0.1250000 0.8750000), wk = 0.0156250 k( 188) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0000000 k( 189) = ( 0.3750000 0.1250000 0.8750000), wk = 0.0156250 k( 190) = ( 1.3750000 0.1250000 0.8750000), wk = 0.0000000 k( 191) = ( -0.8750000 0.3750000 -0.1250000), wk = 0.0156250 k( 192) = ( 0.1250000 0.3750000 -0.1250000), wk = 0.0000000 k( 193) = ( 0.8750000 0.3750000 0.1250000), wk = 0.0156250 k( 194) = ( 1.8750000 0.3750000 0.1250000), wk = 0.0000000 k( 195) = ( 0.1250000 -0.8750000 -0.3750000), wk = 0.0156250 k( 196) = ( 1.1250000 -0.8750000 -0.3750000), wk = 0.0000000 k( 197) = ( -0.1250000 -0.8750000 0.3750000), wk = 0.0156250 k( 198) = ( 0.8750000 -0.8750000 0.3750000), wk = 0.0000000 k( 199) = ( -0.3750000 -0.8750000 -0.1250000), wk = 0.0156250 k( 200) = ( 0.6250000 -0.8750000 -0.1250000), wk = 0.0000000 k( 201) = ( 0.3750000 -0.8750000 0.1250000), wk = 0.0156250 k( 202) = ( 1.3750000 -0.8750000 0.1250000), wk = 0.0000000 k( 203) = ( -0.8750000 -0.1250000 -0.3750000), wk = 0.0156250 k( 204) = ( 0.1250000 -0.1250000 -0.3750000), wk = 0.0000000 k( 205) = ( 0.8750000 0.1250000 -0.3750000), wk = 0.0156250 k( 206) = ( 1.8750000 0.1250000 -0.3750000), wk = 0.0000000 k( 207) = ( -0.1250000 0.6250000 -0.6250000), wk = 0.0156250 k( 208) = ( 0.8750000 0.6250000 -0.6250000), wk = 0.0000000 k( 209) = ( 0.6250000 0.1250000 -0.6250000), wk = 0.0156250 k( 210) = ( 1.6250000 0.1250000 -0.6250000), wk = 0.0000000 k( 211) = ( -0.6250000 -0.1250000 -0.6250000), wk = 0.0156250 k( 212) = ( 0.3750000 -0.1250000 -0.6250000), wk = 0.0000000 k( 213) = ( 0.6250000 -0.6250000 0.1250000), wk = 0.0156250 k( 214) = ( 1.6250000 -0.6250000 0.1250000), wk = 0.0000000 k( 215) = ( -0.6250000 -0.6250000 -0.1250000), wk = 0.0156250 k( 216) = ( 0.3750000 -0.6250000 -0.1250000), wk = 0.0000000 k( 217) = ( -0.1250000 0.6250000 0.6250000), wk = 0.0156250 k( 218) = ( 0.8750000 0.6250000 0.6250000), wk = 0.0000000 k( 219) = ( 0.1250000 0.6250000 -0.6250000), wk = 0.0156250 k( 220) = ( 1.1250000 0.6250000 -0.6250000), wk = 0.0000000 k( 221) = ( 0.6250000 0.6250000 0.1250000), wk = 0.0156250 k( 222) = ( 1.6250000 0.6250000 0.1250000), wk = 0.0000000 k( 223) = ( -0.6250000 0.6250000 -0.1250000), wk = 0.0156250 k( 224) = ( 0.3750000 0.6250000 -0.1250000), wk = 0.0000000 k( 225) = ( 0.6250000 0.1250000 0.6250000), wk = 0.0156250 k( 226) = ( 1.6250000 0.1250000 0.6250000), wk = 0.0000000 k( 227) = ( -0.6250000 -0.1250000 0.6250000), wk = 0.0156250 k( 228) = ( 0.3750000 -0.1250000 0.6250000), wk = 0.0000000 k( 229) = ( -0.3750000 0.3750000 -0.3750000), wk = 0.0156250 k( 230) = ( 0.6250000 0.3750000 -0.3750000), wk = 0.0000000 k( 231) = ( 0.3750000 0.3750000 -0.3750000), wk = 0.0156250 k( 232) = ( 1.3750000 0.3750000 -0.3750000), wk = 0.0000000 k( 233) = ( -0.3750000 -0.3750000 -0.3750000), wk = 0.0156250 k( 234) = ( 0.6250000 -0.3750000 -0.3750000), wk = 0.0000000 k( 235) = ( -0.3750000 0.3750000 -0.6250000), wk = 0.0156250 k( 236) = ( 0.6250000 0.3750000 -0.6250000), wk = 0.0000000 k( 237) = ( 0.3750000 0.3750000 -0.6250000), wk = 0.0156250 k( 238) = ( 1.3750000 0.3750000 -0.6250000), wk = 0.0000000 k( 239) = ( -0.3750000 -0.3750000 -0.6250000), wk = 0.0156250 k( 240) = ( 0.6250000 -0.3750000 -0.6250000), wk = 0.0000000 k( 241) = ( 0.6250000 -0.3750000 0.3750000), wk = 0.0156250 k( 242) = ( 1.6250000 -0.3750000 0.3750000), wk = 0.0000000 k( 243) = ( -0.6250000 -0.3750000 -0.3750000), wk = 0.0156250 k( 244) = ( 0.3750000 -0.3750000 -0.3750000), wk = 0.0000000 k( 245) = ( -0.3750000 0.6250000 0.3750000), wk = 0.0156250 k( 246) = ( 0.6250000 0.6250000 0.3750000), wk = 0.0000000 k( 247) = ( 0.3750000 0.6250000 -0.3750000), wk = 0.0156250 k( 248) = ( 1.3750000 0.6250000 -0.3750000), wk = 0.0000000 k( 249) = ( 0.3750000 0.6250000 0.3750000), wk = 0.0156250 k( 250) = ( 1.3750000 0.6250000 0.3750000), wk = 0.0000000 k( 251) = ( -0.3750000 0.6250000 -0.3750000), wk = 0.0156250 k( 252) = ( 0.6250000 0.6250000 -0.3750000), wk = 0.0000000 k( 253) = ( 0.6250000 0.3750000 0.3750000), wk = 0.0156250 k( 254) = ( 1.6250000 0.3750000 0.3750000), wk = 0.0000000 k( 255) = ( -0.6250000 -0.3750000 0.3750000), wk = 0.0156250 k( 256) = ( 0.3750000 -0.3750000 0.3750000), wk = 0.0000000 PseudoPot. # 1 for Si read from file Si.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 431 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes - Not done in this run Representation 2 1 modes - Not done in this run Representation 3 1 modes - To be done Representation 4 1 modes - Not done in this run Representation 5 1 modes - Not done in this run Representation 6 1 modes - Not done in this run Compute atoms: 1, PHONON : 11.23s CPU time, 11.53s wall time Alpha used in Ewald sum = 0.7000 Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 14.1 secs av.it.: 5.2 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.781E-05 iter # 2 total cpu time : 18.1 secs av.it.: 8.6 thresh= 0.280E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.214E-05 iter # 3 total cpu time : 21.9 secs av.it.: 8.2 thresh= 0.146E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.711E-09 iter # 4 total cpu time : 25.7 secs av.it.: 8.2 thresh= 0.267E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.118E-10 iter # 5 total cpu time : 29.5 secs av.it.: 8.0 thresh= 0.343E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.211E-13 iter # 6 total cpu time : 33.5 secs av.it.: 8.6 thresh= 0.145E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.616E-15 End of self-consistent calculation Convergence has been achieved Dynamical matrix: 3 1 0.000000 0.000000 3 2 0.000000 0.000001 3 3 0.244348 0.000000 3 4 0.000000 0.000000 3 5 -0.202439 0.000000 3 6 0.000000 -0.000001 PHONON : 33.51s CPU time, 35.44s wall time INITIALIZATION: phq_setup : 0.01s CPU phq_init : 0.08s CPU phq_init : 0.08s CPU init_vloc : 0.00s CPU ( 2 calls, 0.001 s avg) init_us_1 : 0.03s CPU ( 2 calls, 0.017 s avg) DYNAMICAL MATRIX: dynmat0 : 0.06s CPU phqscf : 22.22s CPU dynmatrix : 0.00s CPU phqscf : 22.22s CPU solve_linter : 22.17s CPU drhodv : 0.04s CPU dynmat0 : 0.06s CPU dynmat_us : 0.06s CPU d2ionq : 0.00s CPU dynmat_us : 0.06s CPU phqscf : 22.22s CPU solve_linter : 22.17s CPU solve_linter : 22.17s CPU dvqpsi_us : 0.40s CPU ( 128 calls, 0.003 s avg) ortho : 0.04s CPU ( 768 calls, 0.000 s avg) cgsolve : 17.88s CPU ( 768 calls, 0.023 s avg) incdrhoscf : 1.97s CPU ( 768 calls, 0.003 s avg) vpsifft : 1.70s CPU ( 640 calls, 0.003 s avg) dv_of_drho : 0.01s CPU ( 6 calls, 0.002 s avg) mix_pot : 0.00s CPU ( 6 calls, 0.001 s avg) psymdvscf : 0.01s CPU ( 6 calls, 0.001 s avg) dvqpsi_us : 0.40s CPU ( 128 calls, 0.003 s avg) dvqpsi_us_on : 0.01s CPU ( 128 calls, 0.000 s avg) cgsolve : 17.88s CPU ( 768 calls, 0.023 s avg) ch_psi : 17.70s CPU ( 6781 calls, 0.003 s avg) ch_psi : 17.70s CPU ( 6781 calls, 0.003 s avg) h_psiq : 17.06s CPU ( 6781 calls, 0.003 s avg) last : 0.57s CPU ( 6781 calls, 0.000 s avg) h_psiq : 17.06s CPU ( 6781 calls, 0.003 s avg) firstfft : 7.55s CPU ( 25011 calls, 0.000 s avg) secondfft : 8.50s CPU ( 25011 calls, 0.000 s avg) add_vuspsi : 0.26s CPU ( 10253 calls, 0.000 s avg) incdrhoscf : 1.97s CPU ( 768 calls, 0.003 s avg) General routines calbec : 0.55s CPU ( 18826 calls, 0.000 s avg) cft3s : 27.30s CPU ( 88469 calls, 0.000 s avg) davcio : 0.01s CPU ( 4518 calls, 0.000 s avg) write_rec : 0.04s CPU ( 7 calls, 0.006 s avg) PHonon/examples/example01/reference/ni.phX.out0000644000700200004540000011346412053145632020535 0ustar marsamoscm Program PHONON v.4.1a starts ... Today is 10Jul2009 at 21:17:43 Parallel version (MPI) Number of processors in use: 1 Ultrasoft (Vanderbilt) Pseudopotentials file Ni.pbe-nd-rrkjus.UPF: wavefunction(s) 4S renormalized Planes per process (thick) : nr3 = 27 npp = 27 ncplane = 729 Planes per process (smooth): nr3s= 15 npps= 15 ncplanes= 225 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 27 451 6423 15 163 1411 61 331 Check: negative/imaginary core charge= -0.000020 0.000000 Calculation of q = 0.0000000 0.0000000 1.0000000 Planes per process (thick) : nr3 = 27 npp = 27 ncplane = 729 Planes per process (smooth): nr3s= 15 npps= 15 ncplanes= 225 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 27 451 6423 15 163 1411 85 531 bravais-lattice index = 2 lattice parameter (a_0) = 6.6500 a.u. unit-cell volume = 73.5199 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 10.00 number of Kohn-Sham states= 9 kinetic-energy cutoff = 27.0000 Ry charge density cutoff = 300.0000 Ry Exchange-correlation = SLA PW PBE PBE (1434) celldm(1)= 6.650000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Ni read from file Ni.pbe-nd-rrkjus.UPF Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1203 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ni 10.00 58.69340 Ni( 1.00) Starting magnetic structure atomic species magnetization Ni 0.500 48 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 80 gaussian broad. (Ry)= 0.0200 ngauss = 1 cart. coord. in units 2pi/a_0 k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500 k( 2) = ( -0.1250000 0.1250000 1.1250000), wk = 0.0000000 k( 3) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0312500 k( 4) = ( -0.3750000 0.3750000 0.8750000), wk = 0.0000000 k( 5) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0312500 k( 6) = ( 0.3750000 -0.3750000 1.6250000), wk = 0.0000000 k( 7) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0312500 k( 8) = ( 0.1250000 -0.1250000 1.3750000), wk = 0.0000000 k( 9) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0625000 k( 10) = ( -0.1250000 0.6250000 1.1250000), wk = 0.0000000 k( 11) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0625000 k( 12) = ( 0.6250000 -0.1250000 1.8750000), wk = 0.0000000 k( 13) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0625000 k( 14) = ( 0.3750000 0.1250000 1.6250000), wk = 0.0000000 k( 15) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0625000 k( 16) = ( -0.1250000 -0.8750000 1.1250000), wk = 0.0000000 k( 17) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500 k( 18) = ( -0.3750000 0.3750000 1.3750000), wk = 0.0000000 k( 19) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0312500 k( 20) = ( 0.3750000 -0.3750000 2.1250000), wk = 0.0000000 k( 21) = ( 0.3750000 -0.1250000 -0.3750000), wk = 0.0625000 k( 22) = ( 0.3750000 -0.1250000 0.6250000), wk = 0.0000000 k( 23) = ( -0.3750000 0.6250000 0.3750000), wk = 0.0625000 k( 24) = ( -0.3750000 0.6250000 1.3750000), wk = 0.0000000 k( 25) = ( -0.1250000 0.3750000 0.1250000), wk = 0.0625000 k( 26) = ( -0.1250000 0.3750000 1.1250000), wk = 0.0000000 k( 27) = ( 0.1250000 -0.1250000 0.6250000), wk = 0.0312500 k( 28) = ( 0.1250000 -0.1250000 1.6250000), wk = 0.0000000 k( 29) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0625000 k( 30) = ( -0.1250000 0.8750000 1.6250000), wk = 0.0000000 k( 31) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.0625000 k( 32) = ( 0.8750000 0.6250000 0.8750000), wk = 0.0000000 k( 33) = ( 0.1250000 0.6250000 0.3750000), wk = 0.0625000 k( 34) = ( 0.1250000 0.6250000 1.3750000), wk = 0.0000000 k( 35) = ( 0.6250000 0.3750000 0.1250000), wk = 0.0625000 k( 36) = ( 0.6250000 0.3750000 1.1250000), wk = 0.0000000 k( 37) = ( 0.1250000 -0.1250000 -0.8750000), wk = 0.0312500 k( 38) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0000000 k( 39) = ( -0.3750000 1.1250000 0.3750000), wk = 0.0625000 k( 40) = ( -0.3750000 1.1250000 1.3750000), wk = 0.0000000 k( 41) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500 k( 42) = ( -0.1250000 0.1250000 1.1250000), wk = 0.0000000 k( 43) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0312500 k( 44) = ( -0.3750000 0.3750000 0.8750000), wk = 0.0000000 k( 45) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0312500 k( 46) = ( 0.3750000 -0.3750000 1.6250000), wk = 0.0000000 k( 47) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0312500 k( 48) = ( 0.1250000 -0.1250000 1.3750000), wk = 0.0000000 k( 49) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0625000 k( 50) = ( -0.1250000 0.6250000 1.1250000), wk = 0.0000000 k( 51) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0625000 k( 52) = ( 0.6250000 -0.1250000 1.8750000), wk = 0.0000000 k( 53) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0625000 k( 54) = ( 0.3750000 0.1250000 1.6250000), wk = 0.0000000 k( 55) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0625000 k( 56) = ( -0.1250000 -0.8750000 1.1250000), wk = 0.0000000 k( 57) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500 k( 58) = ( -0.3750000 0.3750000 1.3750000), wk = 0.0000000 k( 59) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0312500 k( 60) = ( 0.3750000 -0.3750000 2.1250000), wk = 0.0000000 k( 61) = ( 0.3750000 -0.1250000 -0.3750000), wk = 0.0625000 k( 62) = ( 0.3750000 -0.1250000 0.6250000), wk = 0.0000000 k( 63) = ( -0.3750000 0.6250000 0.3750000), wk = 0.0625000 k( 64) = ( -0.3750000 0.6250000 1.3750000), wk = 0.0000000 k( 65) = ( -0.1250000 0.3750000 0.1250000), wk = 0.0625000 k( 66) = ( -0.1250000 0.3750000 1.1250000), wk = 0.0000000 k( 67) = ( 0.1250000 -0.1250000 0.6250000), wk = 0.0312500 k( 68) = ( 0.1250000 -0.1250000 1.6250000), wk = 0.0000000 k( 69) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0625000 k( 70) = ( -0.1250000 0.8750000 1.6250000), wk = 0.0000000 k( 71) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.0625000 k( 72) = ( 0.8750000 0.6250000 0.8750000), wk = 0.0000000 k( 73) = ( 0.1250000 0.6250000 0.3750000), wk = 0.0625000 k( 74) = ( 0.1250000 0.6250000 1.3750000), wk = 0.0000000 k( 75) = ( 0.6250000 0.3750000 0.1250000), wk = 0.0625000 k( 76) = ( 0.6250000 0.3750000 1.1250000), wk = 0.0000000 k( 77) = ( 0.1250000 -0.1250000 -0.8750000), wk = 0.0312500 k( 78) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0000000 k( 79) = ( -0.3750000 1.1250000 0.3750000), wk = 0.0625000 k( 80) = ( -0.3750000 1.1250000 1.3750000), wk = 0.0000000 G cutoff = 336.0507 ( 6423 G-vectors) FFT grid: ( 27, 27, 27) G cutoff = 120.9783 ( 1411 G-vectors) smooth grid: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 179, 9) NL pseudopotentials 0.05 Mb ( 179, 18) Each V/rho on FFT grid 0.60 Mb ( 19683, 2) Each G-vector array 0.05 Mb ( 6423) G-vector shells 0.00 Mb ( 115) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.10 Mb ( 179, 36) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.00 Mb ( 18, 9) Check: negative/imaginary core charge= -0.000020 0.000000 The potential is recalculated from file : /home/dalcorso/tmp/_phni.save/charge-density.dat Starting wfc are 6 atomic + 3 random wfc total cpu time spent up to now is 1.32 secs per-process dynamical memory: 12.3 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.00E-10, avg # of iterations = 14.2 total cpu time spent up to now is 4.18 secs End of band structure calculation ------ SPIN UP ------------ k =-0.1250 0.1250 0.1250 band energies (ev): 5.8691 11.5863 11.8448 11.8448 12.8770 12.8770 35.2155 39.1149 41.0572 k =-0.1250 0.1250 1.1250 band energies (ev): 9.7870 10.1749 12.8811 13.3190 13.6376 16.7913 24.9833 26.3769 30.0889 k =-0.3750 0.3750-0.1250 band energies (ev): 8.5760 11.2606 11.8475 12.1425 12.7668 13.6871 27.1067 32.6469 39.6746 k =-0.3750 0.3750 0.8750 band energies (ev): 10.3744 11.0279 11.5681 12.5164 13.2833 17.7605 21.2406 27.2400 34.3340 k = 0.3750-0.3750 0.6250 band energies (ev): 9.6701 11.5296 11.9965 12.2062 13.5687 15.4907 20.5039 33.7472 36.0292 k = 0.3750-0.3750 1.6250 band energies (ev): 9.0497 11.8391 11.8391 12.3407 13.3548 13.3548 23.0056 37.0640 39.2804 k = 0.1250-0.1250 0.3750 band energies (ev): 7.3628 11.1874 12.0407 12.1509 12.7078 13.1527 31.2714 36.2548 36.8253 k = 0.1250-0.1250 1.3750 band energies (ev): 9.3898 10.5912 12.0590 12.7245 13.4955 13.7977 28.1586 31.5090 32.3304 k =-0.1250 0.6250 0.1250 band energies (ev): 9.3898 10.5912 12.0590 12.7245 13.4955 13.7977 28.1586 31.5090 32.3304 k =-0.1250 0.6250 1.1250 band energies (ev): 10.3965 10.6513 11.6344 12.9299 13.5298 19.0432 22.3296 26.0133 28.3128 k = 0.6250-0.1250 0.8750 band energies (ev): 10.3965 10.6513 11.6344 12.9299 13.5298 19.0432 22.3296 26.0133 28.3128 k = 0.6250-0.1250 1.8750 band energies (ev): 9.3898 10.5912 12.0590 12.7245 13.4955 13.7977 28.1586 31.5090 32.3304 k = 0.3750 0.1250 0.6250 band energies (ev): 10.0201 11.0652 11.4391 12.5048 13.2471 15.3185 24.0963 29.7578 32.8996 k = 0.3750 0.1250 1.6250 band energies (ev): 8.5760 11.2606 11.8475 12.1425 12.7668 13.6871 27.1067 32.6469 39.6746 k =-0.1250-0.8750 0.1250 band energies (ev): 9.7870 10.1749 12.8811 13.3190 13.6376 16.7913 24.9833 26.3769 30.0889 k =-0.1250-0.8750 1.1250 band energies (ev): 9.7870 10.1749 12.8811 13.3190 13.6376 16.7913 24.9833 26.3769 30.0889 k =-0.3750 0.3750 0.3750 band energies (ev): 9.0497 11.8391 11.8391 12.3407 13.3548 13.3548 23.0056 37.0640 39.2804 k =-0.3750 0.3750 1.3750 band energies (ev): 9.6701 11.5296 11.9965 12.2062 13.5687 15.4907 20.5039 33.7472 36.0292 k = 0.3750-0.3750 1.1250 band energies (ev): 10.3744 11.0279 11.5681 12.5164 13.2833 17.7605 21.2406 27.2400 34.3340 k = 0.3750-0.3750 2.1250 band energies (ev): 8.5760 11.2606 11.8475 12.1425 12.7668 13.6871 27.1067 32.6469 39.6746 k = 0.3750-0.1250-0.3750 band energies (ev): 8.5760 11.2606 11.8475 12.1425 12.7668 13.6871 27.1067 32.6469 39.6746 k = 0.3750-0.1250 0.6250 band energies (ev): 10.0201 11.0652 11.4391 12.5048 13.2471 15.3185 24.0963 29.7578 32.8996 k =-0.3750 0.6250 0.3750 band energies (ev): 9.6701 11.5296 11.9965 12.2062 13.5687 15.4907 20.5039 33.7472 36.0292 k =-0.3750 0.6250 1.3750 band energies (ev): 9.6701 11.5296 11.9965 12.2062 13.5687 15.4907 20.5039 33.7472 36.0292 k =-0.1250 0.3750 0.1250 band energies (ev): 7.3628 11.1874 12.0407 12.1509 12.7078 13.1527 31.2714 36.2548 36.8253 k =-0.1250 0.3750 1.1250 band energies (ev): 10.3965 10.6513 11.6344 12.9299 13.5298 19.0432 22.3296 26.0133 28.3128 k = 0.1250-0.1250 0.6250 band energies (ev): 9.3898 10.5912 12.0590 12.7245 13.4955 13.7977 28.1586 31.5090 32.3304 k = 0.1250-0.1250 1.6250 band energies (ev): 7.3628 11.1874 12.0407 12.1509 12.7078 13.1527 31.2714 36.2548 36.8253 k =-0.1250 0.8750 0.6250 band energies (ev): 10.3965 10.6513 11.6344 12.9299 13.5298 19.0432 22.3296 26.0133 28.3128 k =-0.1250 0.8750 1.6250 band energies (ev): 10.3965 10.6513 11.6344 12.9299 13.5298 19.0432 22.3296 26.0133 28.3128 k = 0.8750 0.6250-0.1250 band energies (ev): 10.3965 10.6513 11.6344 12.9299 13.5298 19.0432 22.3296 26.0133 28.3128 k = 0.8750 0.6250 0.8750 band energies (ev): 7.3628 11.1874 12.0407 12.1509 12.7078 13.1527 31.2714 36.2548 36.8253 k = 0.1250 0.6250 0.3750 band energies (ev): 10.0201 11.0652 11.4391 12.5048 13.2471 15.3185 24.0963 29.7578 32.8996 k = 0.1250 0.6250 1.3750 band energies (ev): 10.3744 11.0279 11.5681 12.5164 13.2833 17.7605 21.2406 27.2400 34.3340 k = 0.6250 0.3750 0.1250 band energies (ev): 10.0201 11.0652 11.4391 12.5048 13.2471 15.3185 24.0963 29.7578 32.8996 k = 0.6250 0.3750 1.1250 band energies (ev): 10.0201 11.0652 11.4391 12.5048 13.2471 15.3185 24.0963 29.7578 32.8996 k = 0.1250-0.1250-0.8750 band energies (ev): 9.7870 10.1749 12.8811 13.3190 13.6376 16.7913 24.9833 26.3769 30.0889 k = 0.1250-0.1250 0.1250 band energies (ev): 5.8691 11.5863 11.8448 11.8448 12.8770 12.8770 35.2155 39.1149 41.0572 k =-0.3750 1.1250 0.3750 band energies (ev): 10.3744 11.0279 11.5681 12.5164 13.2833 17.7605 21.2406 27.2400 34.3340 k =-0.3750 1.1250 1.3750 band energies (ev): 10.0201 11.0652 11.4391 12.5048 13.2471 15.3185 24.0963 29.7578 32.8996 ------ SPIN DOWN ---------- k =-0.1250 0.1250 0.1250 band energies (ev): 5.8245 12.4416 12.7268 12.7268 13.5946 13.5946 35.2396 38.9857 41.0914 k =-0.1250 0.1250 1.1250 band energies (ev): 10.2064 10.8929 13.6498 14.1049 14.5802 17.0377 25.1827 26.4723 30.1026 k =-0.3750 0.3750-0.1250 band energies (ev): 8.6214 11.9890 12.5914 12.9256 13.5916 14.4944 27.2784 32.7147 39.6089 k =-0.3750 0.3750 0.8750 band energies (ev): 10.9677 11.5079 12.2772 13.2424 14.2143 18.1050 21.5393 27.3702 34.3960 k = 0.3750-0.3750 0.6250 band energies (ev): 10.1808 12.1364 12.7459 12.7904 14.4655 15.8886 20.9015 33.7528 36.0975 k = 0.3750-0.3750 1.6250 band energies (ev): 9.3301 12.5973 12.5973 12.6755 14.2219 14.2219 23.2884 36.9017 39.3684 k = 0.1250-0.1250 0.3750 band energies (ev): 7.3337 11.9950 12.8317 13.0160 13.4833 13.9138 31.3758 36.3334 36.7659 k = 0.1250-0.1250 1.3750 band energies (ev): 9.5394 11.3397 12.7032 13.5717 14.3254 14.5129 28.2786 31.5784 32.3843 k =-0.1250 0.6250 0.1250 band energies (ev): 9.5394 11.3397 12.7032 13.5717 14.3254 14.5129 28.2786 31.5784 32.3843 k =-0.1250 0.6250 1.1250 band energies (ev): 10.8789 11.3194 12.3415 13.6408 14.5090 19.3203 22.5345 26.1701 28.4085 k = 0.6250-0.1250 0.8750 band energies (ev): 10.8789 11.3194 12.3415 13.6408 14.5090 19.3203 22.5345 26.1701 28.4085 k = 0.6250-0.1250 1.8750 band energies (ev): 9.5394 11.3397 12.7032 13.5717 14.3254 14.5129 28.2786 31.5784 32.3843 k = 0.3750 0.1250 0.6250 band energies (ev): 10.3484 11.6738 12.1544 13.2532 14.1297 15.9157 24.3089 29.8493 32.9696 k = 0.3750 0.1250 1.6250 band energies (ev): 8.6214 11.9890 12.5914 12.9256 13.5916 14.4944 27.2784 32.7147 39.6089 k =-0.1250-0.8750 0.1250 band energies (ev): 10.2064 10.8929 13.6498 14.1049 14.5802 17.0377 25.1827 26.4723 30.1026 k =-0.1250-0.8750 1.1250 band energies (ev): 10.2064 10.8929 13.6498 14.1049 14.5802 17.0377 25.1827 26.4723 30.1026 k =-0.3750 0.3750 0.3750 band energies (ev): 9.3301 12.5973 12.5973 12.6755 14.2219 14.2219 23.2884 36.9017 39.3684 k =-0.3750 0.3750 1.3750 band energies (ev): 10.1808 12.1364 12.7459 12.7904 14.4655 15.8886 20.9015 33.7528 36.0975 k = 0.3750-0.3750 1.1250 band energies (ev): 10.9677 11.5079 12.2772 13.2424 14.2143 18.1050 21.5393 27.3702 34.3960 k = 0.3750-0.3750 2.1250 band energies (ev): 8.6214 11.9890 12.5914 12.9256 13.5916 14.4944 27.2784 32.7147 39.6089 k = 0.3750-0.1250-0.3750 band energies (ev): 8.6214 11.9890 12.5914 12.9256 13.5916 14.4944 27.2784 32.7147 39.6089 k = 0.3750-0.1250 0.6250 band energies (ev): 10.3484 11.6738 12.1544 13.2532 14.1297 15.9157 24.3089 29.8493 32.9696 k =-0.3750 0.6250 0.3750 band energies (ev): 10.1808 12.1364 12.7459 12.7904 14.4655 15.8886 20.9015 33.7528 36.0975 k =-0.3750 0.6250 1.3750 band energies (ev): 10.1808 12.1364 12.7459 12.7904 14.4655 15.8886 20.9015 33.7528 36.0975 k =-0.1250 0.3750 0.1250 band energies (ev): 7.3337 11.9950 12.8317 13.0160 13.4833 13.9138 31.3758 36.3334 36.7659 k =-0.1250 0.3750 1.1250 band energies (ev): 10.8789 11.3194 12.3415 13.6408 14.5090 19.3203 22.5345 26.1701 28.4085 k = 0.1250-0.1250 0.6250 band energies (ev): 9.5394 11.3397 12.7032 13.5717 14.3254 14.5129 28.2786 31.5784 32.3843 k = 0.1250-0.1250 1.6250 band energies (ev): 7.3337 11.9950 12.8317 13.0160 13.4833 13.9138 31.3758 36.3334 36.7659 k =-0.1250 0.8750 0.6250 band energies (ev): 10.8789 11.3194 12.3415 13.6408 14.5090 19.3203 22.5345 26.1701 28.4085 k =-0.1250 0.8750 1.6250 band energies (ev): 10.8789 11.3194 12.3415 13.6408 14.5090 19.3203 22.5345 26.1701 28.4085 k = 0.8750 0.6250-0.1250 band energies (ev): 10.8789 11.3194 12.3415 13.6408 14.5090 19.3203 22.5345 26.1701 28.4085 k = 0.8750 0.6250 0.8750 band energies (ev): 7.3337 11.9950 12.8317 13.0160 13.4833 13.9138 31.3758 36.3334 36.7659 k = 0.1250 0.6250 0.3750 band energies (ev): 10.3484 11.6738 12.1544 13.2532 14.1297 15.9157 24.3089 29.8493 32.9696 k = 0.1250 0.6250 1.3750 band energies (ev): 10.9677 11.5079 12.2772 13.2424 14.2143 18.1050 21.5393 27.3702 34.3960 k = 0.6250 0.3750 0.1250 band energies (ev): 10.3484 11.6738 12.1544 13.2532 14.1297 15.9157 24.3089 29.8493 32.9696 k = 0.6250 0.3750 1.1250 band energies (ev): 10.3484 11.6738 12.1544 13.2532 14.1297 15.9157 24.3089 29.8493 32.9696 k = 0.1250-0.1250-0.8750 band energies (ev): 10.2064 10.8929 13.6498 14.1049 14.5802 17.0377 25.1827 26.4723 30.1026 k = 0.1250-0.1250 0.1250 band energies (ev): 5.8245 12.4416 12.7268 12.7268 13.5946 13.5946 35.2396 38.9857 41.0914 k =-0.3750 1.1250 0.3750 band energies (ev): 10.9677 11.5079 12.2772 13.2424 14.2143 18.1050 21.5393 27.3702 34.3960 k =-0.3750 1.1250 1.3750 band energies (ev): 10.3484 11.6738 12.1544 13.2532 14.1297 15.9157 24.3089 29.8493 32.9696 the Fermi energy is 14.2800 ev Writing output data file ni.save bravais-lattice index = 2 lattice parameter (a_0) = 6.6500 a.u. unit-cell volume = 73.5199 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 27.0000 Ry charge density cut-off = 300.0000 Ry convergence threshold = 1.0E-14 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PW PBE PBE (1434) celldm(1)= 6.65000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Ni 58.6934 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 1.0000000 ) 17 Sym.Ops. (with q -> -q+G ) G cutoff = 336.0507 ( 6423 G-vectors) FFT grid: ( 27, 27, 27) G cutoff = 120.9783 ( 1411 G-vectors) smooth grid: ( 15, 15, 15) number of k points= 80 gaussian broad. (Ry)= 0.0200 ngauss = 1 cart. coord. in units 2pi/a_0 k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500 k( 2) = ( -0.1250000 0.1250000 1.1250000), wk = 0.0000000 k( 3) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0312500 k( 4) = ( -0.3750000 0.3750000 0.8750000), wk = 0.0000000 k( 5) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0312500 k( 6) = ( 0.3750000 -0.3750000 1.6250000), wk = 0.0000000 k( 7) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0312500 k( 8) = ( 0.1250000 -0.1250000 1.3750000), wk = 0.0000000 k( 9) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0625000 k( 10) = ( -0.1250000 0.6250000 1.1250000), wk = 0.0000000 k( 11) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0625000 k( 12) = ( 0.6250000 -0.1250000 1.8750000), wk = 0.0000000 k( 13) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0625000 k( 14) = ( 0.3750000 0.1250000 1.6250000), wk = 0.0000000 k( 15) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0625000 k( 16) = ( -0.1250000 -0.8750000 1.1250000), wk = 0.0000000 k( 17) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500 k( 18) = ( -0.3750000 0.3750000 1.3750000), wk = 0.0000000 k( 19) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0312500 k( 20) = ( 0.3750000 -0.3750000 2.1250000), wk = 0.0000000 k( 21) = ( 0.3750000 -0.1250000 -0.3750000), wk = 0.0625000 k( 22) = ( 0.3750000 -0.1250000 0.6250000), wk = 0.0000000 k( 23) = ( -0.3750000 0.6250000 0.3750000), wk = 0.0625000 k( 24) = ( -0.3750000 0.6250000 1.3750000), wk = 0.0000000 k( 25) = ( -0.1250000 0.3750000 0.1250000), wk = 0.0625000 k( 26) = ( -0.1250000 0.3750000 1.1250000), wk = 0.0000000 k( 27) = ( 0.1250000 -0.1250000 0.6250000), wk = 0.0312500 k( 28) = ( 0.1250000 -0.1250000 1.6250000), wk = 0.0000000 k( 29) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0625000 k( 30) = ( -0.1250000 0.8750000 1.6250000), wk = 0.0000000 k( 31) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.0625000 k( 32) = ( 0.8750000 0.6250000 0.8750000), wk = 0.0000000 k( 33) = ( 0.1250000 0.6250000 0.3750000), wk = 0.0625000 k( 34) = ( 0.1250000 0.6250000 1.3750000), wk = 0.0000000 k( 35) = ( 0.6250000 0.3750000 0.1250000), wk = 0.0625000 k( 36) = ( 0.6250000 0.3750000 1.1250000), wk = 0.0000000 k( 37) = ( 0.1250000 -0.1250000 -0.8750000), wk = 0.0312500 k( 38) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0000000 k( 39) = ( -0.3750000 1.1250000 0.3750000), wk = 0.0625000 k( 40) = ( -0.3750000 1.1250000 1.3750000), wk = 0.0000000 k( 41) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500 k( 42) = ( -0.1250000 0.1250000 1.1250000), wk = 0.0000000 k( 43) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0312500 k( 44) = ( -0.3750000 0.3750000 0.8750000), wk = 0.0000000 k( 45) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0312500 k( 46) = ( 0.3750000 -0.3750000 1.6250000), wk = 0.0000000 k( 47) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0312500 k( 48) = ( 0.1250000 -0.1250000 1.3750000), wk = 0.0000000 k( 49) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0625000 k( 50) = ( -0.1250000 0.6250000 1.1250000), wk = 0.0000000 k( 51) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0625000 k( 52) = ( 0.6250000 -0.1250000 1.8750000), wk = 0.0000000 k( 53) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0625000 k( 54) = ( 0.3750000 0.1250000 1.6250000), wk = 0.0000000 k( 55) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0625000 k( 56) = ( -0.1250000 -0.8750000 1.1250000), wk = 0.0000000 k( 57) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500 k( 58) = ( -0.3750000 0.3750000 1.3750000), wk = 0.0000000 k( 59) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0312500 k( 60) = ( 0.3750000 -0.3750000 2.1250000), wk = 0.0000000 k( 61) = ( 0.3750000 -0.1250000 -0.3750000), wk = 0.0625000 k( 62) = ( 0.3750000 -0.1250000 0.6250000), wk = 0.0000000 k( 63) = ( -0.3750000 0.6250000 0.3750000), wk = 0.0625000 k( 64) = ( -0.3750000 0.6250000 1.3750000), wk = 0.0000000 k( 65) = ( -0.1250000 0.3750000 0.1250000), wk = 0.0625000 k( 66) = ( -0.1250000 0.3750000 1.1250000), wk = 0.0000000 k( 67) = ( 0.1250000 -0.1250000 0.6250000), wk = 0.0312500 k( 68) = ( 0.1250000 -0.1250000 1.6250000), wk = 0.0000000 k( 69) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0625000 k( 70) = ( -0.1250000 0.8750000 1.6250000), wk = 0.0000000 k( 71) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.0625000 k( 72) = ( 0.8750000 0.6250000 0.8750000), wk = 0.0000000 k( 73) = ( 0.1250000 0.6250000 0.3750000), wk = 0.0625000 k( 74) = ( 0.1250000 0.6250000 1.3750000), wk = 0.0000000 k( 75) = ( 0.6250000 0.3750000 0.1250000), wk = 0.0625000 k( 76) = ( 0.6250000 0.3750000 1.1250000), wk = 0.0000000 k( 77) = ( 0.1250000 -0.1250000 -0.8750000), wk = 0.0312500 k( 78) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0000000 k( 79) = ( -0.3750000 1.1250000 0.3750000), wk = 0.0625000 k( 80) = ( -0.3750000 1.1250000 1.3750000), wk = 0.0000000 PseudoPot. # 1 for Ni read from file Ni.pbe-nd-rrkjus.UPF Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1203 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients Atomic displacements: There are 2 irreducible representations Representation 1 1 modes -A_2u X_4' M_4' To be done Representation 2 2 modes -E_u X_5' M_5' To be done PHONON : 7.67s CPU time, 8.14s wall time Alpha used in Ewald sum = 2.8000 Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 9.1 secs av.it.: 4.9 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.469E-03 iter # 2 total cpu time : 9.9 secs av.it.: 6.7 thresh= 0.217E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.270E-03 iter # 3 total cpu time : 10.6 secs av.it.: 6.2 thresh= 0.164E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.349E-07 iter # 4 total cpu time : 11.4 secs av.it.: 6.6 thresh= 0.187E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.317E-09 iter # 5 total cpu time : 12.1 secs av.it.: 5.7 thresh= 0.178E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.103E-10 iter # 6 total cpu time : 12.9 secs av.it.: 6.2 thresh= 0.321E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.583E-13 iter # 7 total cpu time : 13.6 secs av.it.: 6.5 thresh= 0.241E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.111E-14 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 15.0 secs av.it.: 4.4 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.142E-04 iter # 2 total cpu time : 16.6 secs av.it.: 7.5 thresh= 0.377E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.541E-06 iter # 3 total cpu time : 18.2 secs av.it.: 7.3 thresh= 0.735E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.321E-08 iter # 4 total cpu time : 19.7 secs av.it.: 6.8 thresh= 0.567E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.574E-11 iter # 5 total cpu time : 21.2 secs av.it.: 6.9 thresh= 0.240E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.147E-12 iter # 6 total cpu time : 22.8 secs av.it.: 7.2 thresh= 0.383E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.864E-14 End of self-consistent calculation Convergence has been achieved Number of q in the star = 3 List of q in the star: 1 0.000000000 0.000000000 1.000000000 2 0.000000000 1.000000000 0.000000000 3 1.000000000 0.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 1.000000000 ) ************************************************************************** omega( 1) = 6.617207 [THz] = 220.727747 [cm-1] omega( 2) = 6.617207 [THz] = 220.727747 [cm-1] omega( 3) = 8.933039 [THz] = 297.976094 [cm-1] ************************************************************************** Mode symmetry, D_4h(4/mmm) point group: omega( 1 - 2) = 220.7 [cm-1] --> E_u X_5' M_5' omega( 3 - 3) = 298.0 [cm-1] --> A_2u X_4' M_4' ************************************************************************** PWSCF : 21.17s CPU init_run : 1.32s CPU electrons : 2.86s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.07s CPU Called by electrons: c_bands : 2.85s CPU v_of_rho : 0.13s CPU ( 2 calls, 0.063 s avg) newd : 0.07s CPU ( 2 calls, 0.037 s avg) Called by c_bands: init_us_2 : 0.10s CPU ( 840 calls, 0.000 s avg) cegterg : 2.60s CPU ( 80 calls, 0.033 s avg) Called by *egterg: h_psi : 1.79s CPU ( 1293 calls, 0.001 s avg) s_psi : 0.55s CPU ( 13997 calls, 0.000 s avg) g_psi : 0.05s CPU ( 1133 calls, 0.000 s avg) cdiaghg : 0.58s CPU ( 1213 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.29s CPU ( 7265 calls, 0.000 s avg) General routines calbec : 0.63s CPU ( 15917 calls, 0.000 s avg) cft3s : 9.12s CPU ( 90461 calls, 0.000 s avg) interpolate : 0.01s CPU ( 4 calls, 0.002 s avg) davcio : 0.02s CPU ( 3756 calls, 0.000 s avg) Parallel routines PHONON : 22.90s CPU time, 27.63s wall time INITIALIZATION: phq_setup : 0.30s CPU phq_init : 1.24s CPU phq_init : 1.24s CPU set_drhoc : 0.94s CPU ( 3 calls, 0.314 s avg) init_vloc : 0.00s CPU ( 2 calls, 0.002 s avg) init_us_1 : 2.18s CPU ( 2 calls, 1.090 s avg) newd : 0.07s CPU ( 2 calls, 0.037 s avg) dvanqq : 0.27s CPU drho : 0.46s CPU DYNAMICAL MATRIX: dynmat0 : 0.74s CPU phqscf : 14.49s CPU dynmatrix : 0.00s CPU phqscf : 14.49s CPU solve_linter : 14.42s CPU ( 2 calls, 7.212 s avg) drhodv : 0.06s CPU ( 2 calls, 0.029 s avg) dynmat0 : 0.74s CPU dynmat_us : 0.04s CPU d2ionq : 0.00s CPU dynmatcc : 0.69s CPU dynmat_us : 0.04s CPU addusdynmat : 0.00s CPU phqscf : 14.49s CPU solve_linter : 14.42s CPU ( 2 calls, 7.212 s avg) solve_linter : 14.42s CPU ( 2 calls, 7.212 s avg) dvqpsi_us : 0.33s CPU ( 120 calls, 0.003 s avg) ortho : 0.15s CPU ( 760 calls, 0.000 s avg) cgsolve : 8.23s CPU ( 760 calls, 0.011 s avg) incdrhoscf : 0.81s CPU ( 760 calls, 0.001 s avg) addusddens : 1.12s CPU ( 15 calls, 0.074 s avg) vpsifft : 0.72s CPU ( 640 calls, 0.001 s avg) dv_of_drho : 0.93s CPU ( 19 calls, 0.049 s avg) mix_pot : 0.09s CPU ( 13 calls, 0.007 s avg) psymdvscf : 0.53s CPU ( 13 calls, 0.041 s avg) newdq : 1.23s CPU ( 13 calls, 0.095 s avg) adddvscf : 0.06s CPU ( 640 calls, 0.000 s avg) drhodvus : 0.00s CPU ( 2 calls, 0.001 s avg) dvqpsi_us : 0.33s CPU ( 120 calls, 0.003 s avg) dvqpsi_us_on : 0.09s CPU ( 120 calls, 0.001 s avg) cgsolve : 8.23s CPU ( 760 calls, 0.011 s avg) ch_psi : 8.11s CPU ( 5972 calls, 0.001 s avg) ch_psi : 8.11s CPU ( 5972 calls, 0.001 s avg) h_psiq : 7.36s CPU ( 5972 calls, 0.001 s avg) last : 0.70s CPU ( 5972 calls, 0.000 s avg) h_psiq : 7.36s CPU ( 5972 calls, 0.001 s avg) firstfft : 3.08s CPU ( 28332 calls, 0.000 s avg) secondfft : 3.24s CPU ( 28332 calls, 0.000 s avg) add_vuspsi : 0.29s CPU ( 7265 calls, 0.000 s avg) incdrhoscf : 0.81s CPU ( 760 calls, 0.001 s avg) addusdbec : 0.07s CPU ( 880 calls, 0.000 s avg) drhodvus : 0.00s CPU ( 2 calls, 0.001 s avg) General routines calbec : 0.63s CPU ( 15917 calls, 0.000 s avg) cft3s : 9.12s CPU ( 90461 calls, 0.000 s avg) cinterpolate : 0.12s CPU ( 82 calls, 0.002 s avg) davcio : 0.02s CPU ( 3756 calls, 0.000 s avg) write_rec : 0.06s CPU ( 15 calls, 0.004 s avg) PHonon/examples/example01/reference/ni.scf.out0000644000700200004540000003735012053145632020550 0ustar marsamoscm Program PWSCF v.4.1a starts ... Today is 10Jul2009 at 21:17:37 Parallel version (MPI) Number of processors in use: 1 For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW Current dimensions of program pwscf are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Waiting for input... file Ni.pbe-nd-rrkjus.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: Too few procs for parallel algorithm we need at least 4 procs per pool a serial algorithm will be used Planes per process (thick) : nr3 = 27 npp = 27 ncplane = 729 Planes per process (smooth): nr3s= 15 npps= 15 ncplanes= 225 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 27 451 6423 15 163 1411 61 331 bravais-lattice index = 2 lattice parameter (a_0) = 6.6500 a.u. unit-cell volume = 73.5199 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 10.00 number of Kohn-Sham states= 9 kinetic-energy cutoff = 27.0000 Ry charge density cutoff = 300.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBE PBE (1434) celldm(1)= 6.650000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Ni read from file Ni.pbe-nd-rrkjus.UPF Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1203 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ni 10.00 58.69340 Ni( 1.00) Starting magnetic structure atomic species magnetization Ni 0.500 48 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 20 gaussian broad. (Ry)= 0.0200 ngauss = 1 cart. coord. in units 2pi/a_0 k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500 k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0937500 k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0937500 k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0937500 k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0937500 k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.1875000 k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.1875000 k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0937500 k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500 k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0937500 k( 11) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500 k( 12) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0937500 k( 13) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0937500 k( 14) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0937500 k( 15) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0937500 k( 16) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.1875000 k( 17) = ( 0.3750000 0.1250000 0.6250000), wk = 0.1875000 k( 18) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0937500 k( 19) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500 k( 20) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0937500 G cutoff = 336.0507 ( 6423 G-vectors) FFT grid: ( 27, 27, 27) G cutoff = 120.9783 ( 1411 G-vectors) smooth grid: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 179, 9) NL pseudopotentials 0.05 Mb ( 179, 18) Each V/rho on FFT grid 0.60 Mb ( 19683, 2) Each G-vector array 0.05 Mb ( 6423) G-vector shells 0.00 Mb ( 115) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.10 Mb ( 179, 36) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.00 Mb ( 18, 9) Arrays for rho mixing 2.40 Mb ( 19683, 8) Check: negative/imaginary core charge= -0.000020 0.000000 Initial potential from superposition of free atoms starting charge 9.99954, renormalised to 10.00000 Starting wfc are 6 atomic + 3 random wfc total cpu time spent up to now is 1.41 secs per-process dynamical memory: 12.3 Mb Self-consistent Calculation iteration # 1 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 total cpu time spent up to now is 1.82 secs total energy = -85.61968205 Ry Harris-Foulkes estimate = -85.78368969 Ry estimated scf accuracy < 0.59984283 Ry total magnetization = 1.62 Bohr mag/cell absolute magnetization = 1.64 Bohr mag/cell iteration # 2 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 2.0 total cpu time spent up to now is 2.17 secs total energy = -85.74805898 Ry Harris-Foulkes estimate = -86.04376248 Ry estimated scf accuracy < 0.80865830 Ry total magnetization = 0.69 Bohr mag/cell absolute magnetization = 0.75 Bohr mag/cell iteration # 3 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 1.1 total cpu time spent up to now is 2.48 secs total energy = -85.88836734 Ry Harris-Foulkes estimate = -85.86944156 Ry estimated scf accuracy < 0.02468315 Ry total magnetization = 0.86 Bohr mag/cell absolute magnetization = 1.01 Bohr mag/cell iteration # 4 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-04, avg # of iterations = 1.5 total cpu time spent up to now is 2.80 secs total energy = -85.89652922 Ry Harris-Foulkes estimate = -85.89640784 Ry estimated scf accuracy < 0.00054987 Ry total magnetization = 0.69 Bohr mag/cell absolute magnetization = 0.82 Bohr mag/cell iteration # 5 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.50E-06, avg # of iterations = 2.0 total cpu time spent up to now is 3.14 secs total energy = -85.89674695 Ry Harris-Foulkes estimate = -85.89669502 Ry estimated scf accuracy < 0.00002077 Ry total magnetization = 0.69 Bohr mag/cell absolute magnetization = 0.80 Bohr mag/cell iteration # 6 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-07, avg # of iterations = 1.9 total cpu time spent up to now is 3.47 secs total energy = -85.89676722 Ry Harris-Foulkes estimate = -85.89676389 Ry estimated scf accuracy < 0.00000540 Ry total magnetization = 0.69 Bohr mag/cell absolute magnetization = 0.79 Bohr mag/cell iteration # 7 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.40E-08, avg # of iterations = 1.4 total cpu time spent up to now is 3.79 secs total energy = -85.89676952 Ry Harris-Foulkes estimate = -85.89676878 Ry estimated scf accuracy < 0.00000110 Ry total magnetization = 0.69 Bohr mag/cell absolute magnetization = 0.79 Bohr mag/cell iteration # 8 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-08, avg # of iterations = 1.5 total cpu time spent up to now is 4.11 secs total energy = -85.89676965 Ry Harris-Foulkes estimate = -85.89676976 Ry estimated scf accuracy < 0.00000006 Ry total magnetization = 0.69 Bohr mag/cell absolute magnetization = 0.79 Bohr mag/cell iteration # 9 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.58E-10, avg # of iterations = 2.0 total cpu time spent up to now is 4.46 secs total energy = -85.89676981 Ry Harris-Foulkes estimate = -85.89676969 Ry estimated scf accuracy < 0.00000023 Ry total magnetization = 0.69 Bohr mag/cell absolute magnetization = 0.79 Bohr mag/cell iteration # 10 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.58E-10, avg # of iterations = 1.5 total cpu time spent up to now is 4.78 secs End of self-consistent calculation ------ SPIN UP ------------ k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev): 5.8690 11.5858 11.8442 11.8442 12.8764 12.8764 35.2153 39.1148 41.0570 k =-0.3750 0.3750-0.1250 ( 171 PWs) bands (ev): 8.5759 11.2601 11.8469 12.1419 12.7662 13.6865 27.1065 32.6467 39.6745 k = 0.3750-0.3750 0.6250 ( 172 PWs) bands (ev): 9.6697 11.5291 11.9960 12.2057 13.5681 15.4904 20.5036 33.7470 36.0290 k = 0.1250-0.1250 0.3750 ( 169 PWs) bands (ev): 7.3627 11.1869 12.0401 12.1503 12.7072 13.1521 31.2712 36.2546 36.8251 k =-0.1250 0.6250 0.1250 ( 178 PWs) bands (ev): 9.3896 10.5907 12.0585 12.7239 13.4949 13.7972 28.1584 31.5088 32.3302 k = 0.6250-0.1250 0.8750 ( 179 PWs) bands (ev): 10.3961 10.6509 11.6339 12.9293 13.5291 19.0429 22.3294 26.0131 28.3126 k = 0.3750 0.1250 0.6250 ( 174 PWs) bands (ev): 10.0197 11.0648 11.4386 12.5042 13.2465 15.3181 24.0960 29.7576 32.8994 k =-0.1250-0.8750 0.1250 ( 176 PWs) bands (ev): 9.7866 10.1744 12.8805 13.3184 13.6370 16.7911 24.9830 26.3767 30.0888 k =-0.3750 0.3750 0.3750 ( 174 PWs) bands (ev): 9.0494 11.8385 11.8385 12.3404 13.3542 13.3542 23.0053 37.0639 39.2802 k = 0.3750-0.3750 1.1250 ( 176 PWs) bands (ev): 10.3739 11.0274 11.5676 12.5158 13.2827 17.7601 21.2403 27.2398 34.3339 ------ SPIN DOWN ---------- k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev): 5.8246 12.4414 12.7266 12.7266 13.5943 13.5943 35.2397 38.9859 41.0914 k =-0.3750 0.3750-0.1250 ( 171 PWs) bands (ev): 8.6215 11.9889 12.5911 12.9254 13.5913 14.4941 27.2784 32.7147 39.6090 k = 0.3750-0.3750 0.6250 ( 172 PWs) bands (ev): 10.1807 12.1362 12.7457 12.7903 14.4653 15.8884 20.9014 33.7529 36.0975 k = 0.1250-0.1250 0.3750 ( 169 PWs) bands (ev): 7.3338 11.9948 12.8314 13.0158 13.4830 13.9135 31.3758 36.3334 36.7660 k =-0.1250 0.6250 0.1250 ( 178 PWs) bands (ev): 9.5394 11.3395 12.7031 13.5714 14.3252 14.5127 28.2786 31.5784 32.3844 k = 0.6250-0.1250 0.8750 ( 179 PWs) bands (ev): 10.8788 11.3192 12.3414 13.6405 14.5087 19.3203 22.5345 26.1700 28.4085 k = 0.3750 0.1250 0.6250 ( 174 PWs) bands (ev): 10.3484 11.6736 12.1542 13.2530 14.1294 15.9155 24.3089 29.8493 32.9696 k =-0.1250-0.8750 0.1250 ( 176 PWs) bands (ev): 10.2063 10.8927 13.6497 14.1046 14.5799 17.0376 25.1827 26.4723 30.1026 k =-0.3750 0.3750 0.3750 ( 174 PWs) bands (ev): 9.3301 12.5971 12.5971 12.6754 14.2216 14.2216 23.2883 36.9018 39.3684 k = 0.3750-0.3750 1.1250 ( 176 PWs) bands (ev): 10.9676 11.5077 12.2770 13.2421 14.2140 18.1049 21.5392 27.3702 34.3961 the Fermi energy is 14.2797 ev ! total energy = -85.89676983 Ry Harris-Foulkes estimate = -85.89676983 Ry estimated scf accuracy < 4.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -2.06730441 Ry hartree contribution = 15.23695794 Ry xc contribution = -30.12089196 Ry ewald contribution = -68.94529435 Ry smearing contrib. (-TS) = -0.00023705 Ry total magnetization = 0.69 Bohr mag/cell absolute magnetization = 0.79 Bohr mag/cell convergence has been achieved in 10 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 Writing output data file ni.save PWSCF : 5.09s CPU time, 5.36s wall time init_run : 1.33s CPU electrons : 3.37s CPU forces : 0.16s CPU Called by init_run: wfcinit : 0.05s CPU potinit : 0.08s CPU Called by electrons: c_bands : 1.34s CPU ( 10 calls, 0.134 s avg) sum_band : 0.84s CPU ( 10 calls, 0.084 s avg) v_of_rho : 0.70s CPU ( 11 calls, 0.064 s avg) newd : 0.42s CPU ( 11 calls, 0.038 s avg) mix_rho : 0.05s CPU ( 10 calls, 0.005 s avg) Called by c_bands: init_us_2 : 0.07s CPU ( 440 calls, 0.000 s avg) cegterg : 1.22s CPU ( 200 calls, 0.006 s avg) Called by *egterg: h_psi : 0.93s CPU ( 606 calls, 0.002 s avg) s_psi : 0.04s CPU ( 606 calls, 0.000 s avg) g_psi : 0.02s CPU ( 386 calls, 0.000 s avg) cdiaghg : 0.15s CPU ( 586 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.03s CPU ( 606 calls, 0.000 s avg) General routines calbec : 0.05s CPU ( 826 calls, 0.000 s avg) cft3s : 1.20s CPU ( 10892 calls, 0.000 s avg) interpolate : 0.06s CPU ( 42 calls, 0.001 s avg) davcio : 0.00s CPU ( 640 calls, 0.000 s avg) Parallel routines PHonon/examples/example01/reference/c.phG.out0000644000700200004540000003051712053145632020325 0ustar marsamoscm Program PHONON v.4.1a starts ... Today is 10Jul2009 at 21:17:23 Parallel version (MPI) Number of processors in use: 1 Ultrasoft (Vanderbilt) Pseudopotentials file C.pz-rrkjus.UPF: wavefunction(s) 2S renormalized Planes per process (thick) : nr3 = 32 npp = 32 ncplane = 1024 Planes per process (smooth): nr3s= 15 npps= 15 ncplanes= 225 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 32 475 6735 15 163 1459 61 331 bravais-lattice index = 2 lattice parameter (a_0) = 6.7400 a.u. unit-cell volume = 76.5455 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 kinetic-energy cut-off = 27.0000 Ry charge density cut-off = 300.0000 Ry convergence threshold = 1.0E-14 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 6.74000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 C 12.0107 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 C 12.0107 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 49 Sym.Ops. (with q -> -q+G ) G cutoff = 345.2084 ( 6735 G-vectors) FFT grid: ( 32, 32, 32) G cutoff = 124.2750 ( 1459 G-vectors) smooth grid: ( 15, 15, 15) number of k points= 10 cart. coord. in units 2pi/a_0 k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0625000 k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.1875000 k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.1875000 k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.1875000 k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.1875000 k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.3750000 k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.3750000 k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.1875000 k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0625000 k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.1875000 PseudoPot. # 1 for C read from file C.pz-rrkjus.UPF Pseudo is Ultrasoft, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1425 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients Electric field: Dielectric constant Born effective charges Atomic displacements: There are 2 irreducible representations Representation 1 3 modes -T_1u G_15 G_4- To be done Representation 2 3 modes -T_2g G_25' G_5+ To be done PHONON : 1.32s CPU time, 1.58s wall time Alpha used in Ewald sum = 2.8000 Electric Fields Calculation iter # 1 total cpu time : 2.6 secs av.it.: 6.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.128E-07 iter # 2 total cpu time : 3.3 secs av.it.: 11.2 thresh= 0.113E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.162E-09 iter # 3 total cpu time : 4.0 secs av.it.: 11.4 thresh= 0.127E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.753E-11 iter # 4 total cpu time : 4.8 secs av.it.: 11.5 thresh= 0.274E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.118E-13 iter # 5 total cpu time : 5.5 secs av.it.: 10.9 thresh= 0.109E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.208E-17 End of electric fields calculation Dielectric constant in cartesian axis ( 5.755959865 0.000000000 0.000000000 ) ( 0.000000000 5.755959865 0.000000000 ) ( 0.000000000 0.000000000 5.755959865 ) Effective charges (d Force / dE) in cartesian axis atom 1 C Ex ( 0.04188 0.00000 0.00000 ) Ey ( 0.00000 0.04188 0.00000 ) Ez ( 0.00000 0.00000 0.04188 ) atom 2 C Ex ( 0.04188 0.00000 0.00000 ) Ey ( 0.00000 0.04188 0.00000 ) Ez ( 0.00000 0.00000 0.04188 ) Representation # 1 modes # 1 2 3 Self-consistent Calculation iter # 1 total cpu time : 6.6 secs av.it.: 6.6 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.158E-06 iter # 2 total cpu time : 7.3 secs av.it.: 11.0 thresh= 0.398E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.246E-09 iter # 3 total cpu time : 8.0 secs av.it.: 10.2 thresh= 0.157E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.209E-10 iter # 4 total cpu time : 8.7 secs av.it.: 10.4 thresh= 0.458E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.933E-14 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 4 5 6 Self-consistent Calculation iter # 1 total cpu time : 9.2 secs av.it.: 6.6 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.240E-06 iter # 2 total cpu time : 10.0 secs av.it.: 11.2 thresh= 0.489E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.811E-09 iter # 3 total cpu time : 10.7 secs av.it.: 11.3 thresh= 0.285E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.155E-10 iter # 4 total cpu time : 11.4 secs av.it.: 10.2 thresh= 0.394E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.105E-13 iter # 5 total cpu time : 12.1 secs av.it.: 11.3 thresh= 0.103E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.171E-16 End of self-consistent calculation Convergence has been achieved Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Dielectric constant in cartesian axis ( 5.75596 0.00000 0.00000 ) ( 0.00000 5.75596 0.00000 ) ( 0.00000 0.00000 5.75596 ) Effective charges (d Force / dE) in cartesian axis atom 1 C Ex ( 0.04188 0.00000 0.00000 ) Ey ( 0.00000 0.04188 0.00000 ) Ez ( 0.00000 0.00000 0.04188 ) atom 2 C Ex ( 0.04188 0.00000 0.00000 ) Ey ( 0.00000 0.04188 0.00000 ) Ez ( 0.00000 0.00000 0.04188 ) Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** omega( 1) = 0.731044 [THz] = 24.385160 [cm-1] omega( 2) = 0.731044 [THz] = 24.385160 [cm-1] omega( 3) = 0.731044 [THz] = 24.385160 [cm-1] omega( 4) = 38.441761 [THz] = 1282.287649 [cm-1] omega( 5) = 38.441761 [THz] = 1282.287649 [cm-1] omega( 6) = 38.441761 [THz] = 1282.287649 [cm-1] ************************************************************************** Mode symmetry, O_h (m-3m) point group: omega( 1 - 3) = 24.4 [cm-1] --> T_1u G_15 G_4- I omega( 4 - 6) = 1282.3 [cm-1] --> T_2g G_25' G_5+ R ************************************************************************** PWSCF : 11.16s CPU Called by init_run: Called by electrons: v_of_rho : 0.01s CPU newd : 0.01s CPU Called by c_bands: init_us_2 : 0.03s CPU ( 220 calls, 0.000 s avg) Called by *egterg: s_psi : 0.29s CPU ( 11832 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.15s CPU ( 5676 calls, 0.000 s avg) General routines calbec : 0.43s CPU ( 14152 calls, 0.000 s avg) cft3s : 3.98s CPU ( 47874 calls, 0.000 s avg) interpolate : 0.00s CPU davcio : 0.01s CPU ( 2279 calls, 0.000 s avg) Parallel routines PHONON : 12.11s CPU time, 14.15s wall time INITIALIZATION: phq_setup : 0.01s CPU phq_init : 0.35s CPU phq_init : 0.35s CPU init_vloc : 0.00s CPU init_us_1 : 0.44s CPU newd : 0.01s CPU dvanqq : 0.09s CPU drho : 0.11s CPU cmpt_qdipol : 0.00s CPU DIELECTRIC CONSTANT AND EFFECTIVE CHARGES: solve_e : 4.16s CPU dielec : 0.00s CPU zstar_eu : 0.50s CPU DYNAMICAL MATRIX: dynmat0 : 0.01s CPU phqscf : 6.10s CPU dynmatrix : 0.00s CPU phqscf : 6.10s CPU solve_linter : 6.08s CPU ( 2 calls, 3.038 s avg) drhodv : 0.01s CPU ( 2 calls, 0.007 s avg) dynmat0 : 0.01s CPU dynmat_us : 0.01s CPU d2ionq : 0.00s CPU dynmat_us : 0.01s CPU addusdynmat : 0.00s CPU phqscf : 6.10s CPU solve_linter : 6.08s CPU ( 2 calls, 3.038 s avg) solve_linter : 6.08s CPU ( 2 calls, 3.038 s avg) dvqpsi_us : 0.14s CPU ( 120 calls, 0.001 s avg) ortho : 0.05s CPU ( 450 calls, 0.000 s avg) cgsolve : 5.62s CPU ( 450 calls, 0.012 s avg) incdrhoscf : 0.30s CPU ( 450 calls, 0.001 s avg) addusddens : 0.23s CPU ( 11 calls, 0.021 s avg) vpsifft : 0.15s CPU ( 210 calls, 0.001 s avg) dv_of_drho : 0.15s CPU ( 45 calls, 0.003 s avg) mix_pot : 0.14s CPU ( 14 calls, 0.010 s avg) psymdvscf : 1.70s CPU ( 9 calls, 0.189 s avg) newdq : 0.48s CPU ( 14 calls, 0.034 s avg) adddvscf : 0.01s CPU ( 330 calls, 0.000 s avg) drhodvus : 0.00s CPU ( 2 calls, 0.002 s avg) dvqpsi_us : 0.14s CPU ( 120 calls, 0.001 s avg) dvqpsi_us_on : 0.02s CPU ( 120 calls, 0.000 s avg) cgsolve : 5.62s CPU ( 450 calls, 0.012 s avg) ch_psi : 5.53s CPU ( 5676 calls, 0.001 s avg) ch_psi : 5.53s CPU ( 5676 calls, 0.001 s avg) h_psiq : 5.02s CPU ( 5676 calls, 0.001 s avg) last : 0.47s CPU ( 5676 calls, 0.000 s avg) h_psiq : 5.02s CPU ( 5676 calls, 0.001 s avg) firstfft : 2.43s CPU ( 19917 calls, 0.000 s avg) secondfft : 1.83s CPU ( 19917 calls, 0.000 s avg) add_vuspsi : 0.15s CPU ( 5676 calls, 0.000 s avg) incdrhoscf : 0.30s CPU ( 450 calls, 0.001 s avg) addusdbec : 0.02s CPU ( 510 calls, 0.000 s avg) drhodvus : 0.00s CPU ( 2 calls, 0.002 s avg) General routines calbec : 0.43s CPU ( 14152 calls, 0.000 s avg) cft3s : 3.98s CPU ( 47874 calls, 0.000 s avg) cinterpolate : 0.12s CPU ( 93 calls, 0.001 s avg) davcio : 0.01s CPU ( 2279 calls, 0.000 s avg) write_rec : 0.08s CPU ( 16 calls, 0.005 s avg) PHonon/examples/example01/reference/c.scf.out0000644000700200004540000002364212053145632020363 0ustar marsamoscm Program PWSCF v.4.1a starts ... Today is 10Jul2009 at 21:17:22 Parallel version (MPI) Number of processors in use: 1 For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW Current dimensions of program pwscf are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Waiting for input... file C.pz-rrkjus.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: Too few procs for parallel algorithm we need at least 4 procs per pool a serial algorithm will be used Planes per process (thick) : nr3 = 32 npp = 32 ncplane = 1024 Planes per process (smooth): nr3s= 15 npps= 15 ncplanes= 225 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 32 475 6735 15 163 1459 61 331 bravais-lattice index = 2 lattice parameter (a_0) = 6.7400 a.u. unit-cell volume = 76.5455 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 27.0000 Ry charge density cutoff = 300.0000 Ry convergence threshold = 1.0E-09 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 6.740000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for C read from file C.pz-rrkjus.UPF Pseudo is Ultrasoft, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1425 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential C 4.00 12.01070 C ( 1.00) 48 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 10 cart. coord. in units 2pi/a_0 k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0625000 k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.1875000 k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.1875000 k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.1875000 k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.1875000 k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.3750000 k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.3750000 k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.1875000 k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0625000 k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.1875000 G cutoff = 345.2084 ( 6735 G-vectors) FFT grid: ( 32, 32, 32) G cutoff = 124.2750 ( 1459 G-vectors) smooth grid: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 186, 4) NL pseudopotentials 0.05 Mb ( 186, 16) Each V/rho on FFT grid 0.50 Mb ( 32768) Each G-vector array 0.05 Mb ( 6735) G-vector shells 0.00 Mb ( 118) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.05 Mb ( 186, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 16, 4) Arrays for rho mixing 4.00 Mb ( 32768, 8) Initial potential from superposition of free atoms starting charge 7.99992, renormalised to 8.00000 Starting wfc are 8 atomic wfcs total cpu time spent up to now is 0.64 secs per-process dynamical memory: 9.2 Mb Self-consistent Calculation iteration # 1 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 0.73 secs total energy = -22.83950786 Ry Harris-Foulkes estimate = -22.90639015 Ry estimated scf accuracy < 0.12529336 Ry iteration # 2 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 2.0 total cpu time spent up to now is 0.81 secs total energy = -22.85149844 Ry Harris-Foulkes estimate = -22.85225480 Ry estimated scf accuracy < 0.00234138 Ry iteration # 3 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-05, avg # of iterations = 3.0 total cpu time spent up to now is 0.91 secs total energy = -22.85264878 Ry Harris-Foulkes estimate = -22.85267034 Ry estimated scf accuracy < 0.00006706 Ry iteration # 4 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.38E-07, avg # of iterations = 3.0 total cpu time spent up to now is 1.01 secs total energy = -22.85267434 Ry Harris-Foulkes estimate = -22.85267632 Ry estimated scf accuracy < 0.00000444 Ry iteration # 5 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.55E-08, avg # of iterations = 2.5 total cpu time spent up to now is 1.10 secs total energy = -22.85267543 Ry Harris-Foulkes estimate = -22.85267548 Ry estimated scf accuracy < 0.00000009 Ry iteration # 6 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-09, avg # of iterations = 3.5 total cpu time spent up to now is 1.19 secs End of self-consistent calculation k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev): -7.7828 10.6911 12.4235 12.4235 k =-0.3750 0.3750-0.1250 ( 181 PWs) bands (ev): -5.5206 5.3914 8.7412 11.2472 k = 0.3750-0.3750 0.6250 ( 180 PWs) bands (ev): -2.4639 0.5847 8.9663 9.5632 k = 0.1250-0.1250 0.3750 ( 177 PWs) bands (ev): -6.6422 8.0491 10.2075 11.0838 k =-0.1250 0.6250 0.1250 ( 184 PWs) bands (ev): -4.4059 5.6715 7.8968 8.2340 k = 0.6250-0.1250 0.8750 ( 186 PWs) bands (ev): -0.4376 2.0553 4.6831 6.7283 k = 0.3750 0.1250 0.6250 ( 183 PWs) bands (ev): -3.3481 3.3282 6.8465 9.0099 k =-0.1250-0.8750 0.1250 ( 186 PWs) bands (ev): -1.2049 2.5836 5.7347 7.1640 k =-0.3750 0.3750 0.3750 ( 177 PWs) bands (ev): -4.4320 2.4870 10.5597 10.5597 k = 0.3750-0.3750 1.1250 ( 181 PWs) bands (ev): -1.4667 1.5720 5.3844 8.8836 ! total energy = -22.85267550 Ry Harris-Foulkes estimate = -22.85267550 Ry estimated scf accuracy < 4.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 7.88010934 Ry hartree contribution = 1.91301318 Ry xc contribution = -7.07049573 Ry ewald contribution = -25.57530229 Ry convergence has been achieved in 6 iterations Writing output data file C.save PWSCF : 1.31s CPU time, 1.59s wall time init_run : 0.57s CPU electrons : 0.55s CPU Called by init_run: wfcinit : 0.02s CPU potinit : 0.01s CPU Called by electrons: c_bands : 0.25s CPU ( 6 calls, 0.041 s avg) sum_band : 0.14s CPU ( 6 calls, 0.024 s avg) v_of_rho : 0.05s CPU ( 7 calls, 0.007 s avg) newd : 0.08s CPU ( 7 calls, 0.012 s avg) mix_rho : 0.01s CPU ( 6 calls, 0.002 s avg) Called by c_bands: init_us_2 : 0.01s CPU ( 130 calls, 0.000 s avg) cegterg : 0.23s CPU ( 60 calls, 0.004 s avg) Called by *egterg: h_psi : 0.20s CPU ( 230 calls, 0.001 s avg) s_psi : 0.01s CPU ( 230 calls, 0.000 s avg) g_psi : 0.00s CPU ( 160 calls, 0.000 s avg) cdiaghg : 0.02s CPU ( 220 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.01s CPU ( 230 calls, 0.000 s avg) General routines calbec : 0.01s CPU ( 290 calls, 0.000 s avg) cft3s : 0.18s CPU ( 1971 calls, 0.000 s avg) interpolate : 0.01s CPU ( 13 calls, 0.001 s avg) davcio : 0.00s CPU ( 190 calls, 0.000 s avg) Parallel routines PHonon/examples/example01/run_example0000755000700200004540000001640112053145632017140 0ustar marsamoscm#!/bin/sh # run from directory where this script is cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname EXAMPLE_DIR=`pwd` # check whether ECHO has the -e option if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi $ECHO $ECHO "$EXAMPLE_DIR : starting" $ECHO $ECHO "This example shows how to use pw.x and ph.x to calculate phonon" $ECHO "frequencies at Gamma and X for Si and C in the diamond structure and" $ECHO "for fcc-Ni." # set the needed environment variables . ../../../environment_variables # required executables and pseudopotentials BIN_LIST="pw.x ph.x" PSEUDO_LIST="Si.pz-vbc.UPF C.pz-rrkjus.UPF Ni.pbe-nd-rrkjus.UPF" $ECHO $ECHO " executables directory: $BIN_DIR" $ECHO " pseudo directory: $PSEUDO_DIR" $ECHO " temporary directory: $TMP_DIR" $ECHO $ECHO " checking that needed directories and files exist...\c" # check for directories for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do if test ! -d $DIR ; then $ECHO $ECHO "ERROR: $DIR not existent or not a directory" $ECHO "Aborting" exit 1 fi done for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do if test ! -d $DIR ; then mkdir $DIR fi done cd $EXAMPLE_DIR/results # check for executables for FILE in $BIN_LIST ; do if test ! -x $BIN_DIR/$FILE ; then $ECHO $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable" $ECHO "Aborting" exit 1 fi done # check for pseudopotentials for FILE in $PSEUDO_LIST ; do if test ! -r $PSEUDO_DIR/$FILE ; then $ECHO $ECHO "Downloading $FILE to $PSEUDO_DIR...\c" $WGET $PSEUDO_DIR/$FILE $NETWORK_PSEUDO/$FILE 2> /dev/null fi if test $? != 0; then $ECHO $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable" $ECHO "Aborting" exit 1 fi done $ECHO " done" # how to run executables PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX" PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX" $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO " running ph.x as: $PH_COMMAND" $ECHO # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/* $ECHO " done" # self-consistent calculation cat > si.scf.in << EOF &control calculation='scf', restart_mode='from_scratch', prefix='si' pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' / &system ibrav = 2, celldm(1) =10.20, nat= 2, ntyp= 1, ecutwfc = 18.0 / &electrons mixing_beta = 0.7 conv_thr = 1.0d-8 / ATOMIC_SPECIES Si 28.086 Si.pz-vbc.UPF ATOMIC_POSITIONS Si 0.00 0.00 0.00 Si 0.25 0.25 0.25 K_POINTS 10 0.1250000 0.1250000 0.1250000 1.00 0.1250000 0.1250000 0.3750000 3.00 0.1250000 0.1250000 0.6250000 3.00 0.1250000 0.1250000 0.8750000 3.00 0.1250000 0.3750000 0.3750000 3.00 0.1250000 0.3750000 0.6250000 6.00 0.1250000 0.3750000 0.8750000 6.00 0.1250000 0.6250000 0.6250000 3.00 0.3750000 0.3750000 0.3750000 1.00 0.3750000 0.3750000 0.6250000 3.00 EOF $ECHO " running the scf calculation for Si...\c" $PW_COMMAND < si.scf.in > si.scf.out check_failure $? $ECHO " done" # phonon calculation at Gamma cat > si.phG.in << EOF phonons of Si at Gamma &inputph tr2_ph=1.0d-14, prefix='si', epsil=.true., amass(1)=28.08, outdir='$TMP_DIR/', fildyn='si.dynG', / 0.0 0.0 0.0 EOF $ECHO " running the phonon calculation at Gamma for Si...\c" $PH_COMMAND < si.phG.in > si.phG.out $ECHO " done" # phonon calculation at X cat > si.phX.in << EOF phonons of si at X &inputph tr2_ph=1.0d-14, prefix='si', amass(1)=28.08, outdir='$TMP_DIR/', fildyn='si.dynX', / 1.0 0.0 0.0 EOF $ECHO " running the phonon calculation at X for Si...\c" $PH_COMMAND < si.phX.in > si.phX.out check_failure $? $ECHO " done" # self-consistent calculation cat > si.scf.in << EOF &control calculation='scf', restart_mode='from_scratch', prefix='si' pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' / &system ibrav = 2, celldm(1) =10.20, nat= 2, ntyp= 1, ecutwfc = 18.0 / &electrons mixing_beta = 0.7 conv_thr = 1.0d-8 / ATOMIC_SPECIES Si 28.086 Si.pz-vbc.UPF ATOMIC_POSITIONS Si 0.00 0.00 0.00 Si 0.25 0.25 0.25 K_POINTS 10 0.1250000 0.1250000 0.1250000 1.00 0.1250000 0.1250000 0.3750000 3.00 0.1250000 0.1250000 0.6250000 3.00 0.1250000 0.1250000 0.8750000 3.00 0.1250000 0.3750000 0.3750000 3.00 0.1250000 0.3750000 0.6250000 6.00 0.1250000 0.3750000 0.8750000 6.00 0.1250000 0.6250000 0.6250000 3.00 0.3750000 0.3750000 0.3750000 1.00 0.3750000 0.3750000 0.6250000 3.00 EOF $ECHO " running the scf calculation for Si again...\c" $PW_COMMAND < si.scf.in > si.scf.out check_failure $? $ECHO " done" # single mode phonon calculation at X cat > si.phXsingle.in << EOF phonons of si at X, single mode &inputph tr2_ph=1.0d-14, prefix='si', amass(1)=28.08, outdir='$TMP_DIR/' modenum=3 / 1.0 0.0 0.0 EOF $ECHO " running the phonon calculation for Si at X for a single mode...\c" $PH_COMMAND < si.phXsingle.in > si.phXsingle.out check_failure $? $ECHO " done" # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/* $ECHO " done" # self-consistent calculation for C with US-PP cat > c.scf.in << EOF &control calculation='scf', restart_mode='from_scratch', prefix='C', pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' / &system ibrav = 2, celldm(1) =6.74, nat= 2, ntyp= 1, nr1=32, nr2=32, nr3=32, ecutwfc = 27.0 ecutrho = 300.0 / &electrons mixing_beta = 0.7 conv_thr = 1.0d-9 / ATOMIC_SPECIES C 12.0107 C.pz-rrkjus.UPF ATOMIC_POSITIONS C 0.00 0.00 0.00 C 0.25 0.25 0.25 K_POINTS AUTOMATIC 4 4 4 1 1 1 EOF $ECHO " running the scf calculation for C...\c" $PW_COMMAND < c.scf.in > c.scf.out check_failure $? $ECHO " done" # phonon calculation at G cat > c.phG.in << EOF phonons of C at Gamma &inputph tr2_ph=1.0d-14, epsil=.true., prefix='C', fildyn='Cg.dyn', amass(1)=12.0107, outdir='$TMP_DIR/' / 0.0 0.0 0.0 EOF $ECHO " running the phonon calculation for C at Gamma...\c" $PH_COMMAND < c.phG.in > c.phG.out check_failure $? $ECHO " done" # self-consistent calculation for Ni with US-PP cat > ni.scf.in << EOF &control calculation='scf' restart_mode='from_scratch', tprnfor = .true. prefix='ni', pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' / &system ibrav=2, celldm(1) =6.65, nat= 1, ntyp= 1, nspin=2, starting_magnetization(1)=0.5, degauss=0.02, smearing='mp', occupations='smearing', ecutwfc =27.0 ecutrho =300.0 / &electrons conv_thr = 1.0d-8 mixing_beta = 0.7 / ATOMIC_SPECIES Ni 58.6934 Ni.pbe-nd-rrkjus.UPF ATOMIC_POSITIONS Ni 0.00 0.00 0.00 K_POINTS AUTOMATIC 4 4 4 1 1 1 EOF $ECHO " running the scf calculation for Ni...\c" $PW_COMMAND < ni.scf.in > ni.scf.out check_failure $? $ECHO " done" # phonon calculation at X cat > ni.phX.in << EOF phonons of Ni at X &inputph tr2_ph=1.0d-14, prefix='ni', amass(1)=58.6934, fildyn='nix.dyn', outdir='$TMP_DIR/', / 0.0 0.0 1.0 EOF $ECHO " running the phonon calculation at X for Ni...\c" $PH_COMMAND < ni.phX.in > ni.phX.out check_failure $? $ECHO " done" # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/* $ECHO " done" $ECHO $ECHO "$EXAMPLE_DIR: done" PHonon/examples/example01/run_xml_example0000755000700200004540000003017512053145632020024 0ustar marsamoscm#!/bin/sh # run from directory where this script is cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname EXAMPLE_DIR=`pwd` # check whether ECHO has the -e option if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi $ECHO $ECHO "$EXAMPLE_DIR : starting" $ECHO $ECHO "This example shows how to use pw.x and ph.x to calculate phonon" $ECHO "frequencies at Gamma and X for Si and C in the diamond structure and" $ECHO "for fcc-Ni." # set the needed environment variables . ../../../environment_variables # required executables and pseudopotentials BIN_LIST="pw.x ph.x" PSEUDO_LIST="Si.pz-vbc.UPF C.pz-rrkjus.UPF Ni.pbe-nd-rrkjus.UPF" $ECHO $ECHO " executables directory: $BIN_DIR" $ECHO " pseudo directory: $PSEUDO_DIR" $ECHO " temporary directory: $TMP_DIR" $ECHO $ECHO " checking that needed directories and files exist...\c" # check for directories for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do if test ! -d $DIR ; then $ECHO $ECHO "ERROR: $DIR not existent or not a directory" $ECHO "Aborting" exit 1 fi done for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do if test ! -d $DIR ; then mkdir $DIR fi done cd $EXAMPLE_DIR/results # check for executables for FILE in $BIN_LIST ; do if test ! -x $BIN_DIR/$FILE ; then $ECHO $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable" $ECHO "Aborting" exit 1 fi done # check for pseudopotentials for FILE in $PSEUDO_LIST ; do if test ! -r $PSEUDO_DIR/$FILE ; then $ECHO $ECHO "Downloading $FILE to $PSEUDO_DIR...\c" $WGET $PSEUDO_DIR/$FILE \ http://www.quantum-espresso.org/pseudo/1.3/UPF/$FILE 2> /dev/null fi if test $? != 0; then $ECHO $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable" $ECHO "Aborting" exit 1 fi done $ECHO " done" # how to run executables PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX" PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX" $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO " running ph.x as: $PH_COMMAND" $ECHO # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/* $ECHO " done" # self-consistent calculation cat > si.scf.xml << EOF 0.0 0.0 0.0 0.0 0.0 28.086 Si.pz-vbc.UPF 0.00 0.00 0.00 0.25 0.25 0.25 from_scratch $PSEUDO_DIR/ $TMP_DIR/ 18.0 1.0d-8 0.7 0.1250000 0.1250000 0.1250000 1.00 0.1250000 0.1250000 0.3750000 3.00 0.1250000 0.1250000 0.6250000 3.00 0.1250000 0.1250000 0.8750000 3.00 0.1250000 0.3750000 0.3750000 3.00 0.1250000 0.3750000 0.6250000 6.00 0.1250000 0.3750000 0.8750000 6.00 0.1250000 0.6250000 0.6250000 3.00 0.3750000 0.3750000 0.3750000 1.00 0.3750000 0.3750000 0.6250000 3.00 EOF $ECHO " running the scf calculation for Si...\c" $PW_COMMAND < si.scf.xml > si.scf.out check_failure $? $ECHO " done" # phonon calculation at Gamma cat > si.phG.in << EOF phonons of Si at Gamma &inputph tr2_ph=1.0d-14, prefix='si', epsil=.true., amass(1)=28.08, outdir='$TMP_DIR/', fildyn='si.dynG', / 0.0 0.0 0.0 EOF $ECHO " running the phonon calculation at Gamma for Si...\c" $PH_COMMAND < si.phG.in > si.phG.out $ECHO " done" # phonon calculation at X cat > si.phX.in << EOF phonons of si at X &inputph tr2_ph=1.0d-14, prefix='si', amass(1)=28.08, outdir='$TMP_DIR/', fildyn='si.dynX', / 1.0 0.0 0.0 EOF $ECHO " running the phonon calculation at X for Si...\c" $PH_COMMAND < si.phX.in > si.phX.out check_failure $? $ECHO " done" # self-consistent calculation cat > si.scf.xml << EOF 0.0 0.0 0.0 0.0 0.0 28.086 Si.pz-vbc.UPF 0.00 0.00 0.00 0.25 0.25 0.25 from_scratch $PSEUDO_DIR/ $TMP_DIR/ 18.0 1.0d-8 0.7 0.1250000 0.1250000 0.1250000 1.00 0.1250000 0.1250000 0.3750000 3.00 0.1250000 0.1250000 0.6250000 3.00 0.1250000 0.1250000 0.8750000 3.00 0.1250000 0.3750000 0.3750000 3.00 0.1250000 0.3750000 0.6250000 6.00 0.1250000 0.3750000 0.8750000 6.00 0.1250000 0.6250000 0.6250000 3.00 0.3750000 0.3750000 0.3750000 1.00 0.3750000 0.3750000 0.6250000 3.00 EOF $ECHO " running the scf calculation for Si again...\c" $PW_COMMAND < si.scf.xml > si.scf.out check_failure $? $ECHO " done" # single mode phonon calculation at X cat > si.phXsingle.in << EOF phonons of si at X, single mode &inputph tr2_ph=1.0d-14, prefix='si', amass(1)=28.08, outdir='$TMP_DIR/' modenum=3 / 1.0 0.0 0.0 EOF $ECHO " running the phonon calculation for Si at X for a single mode...\c" $PH_COMMAND < si.phXsingle.in > si.phXsingle.out check_failure $? $ECHO " done" # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/* $ECHO " done" # self-consistent calculation for C with US-PP cat > c.scf.xml << EOF 0.0 0.0 0.0 0.0 0.0 12.0107 C.pz-rrkjus.UPF 0.00 0.00 0.00 0.25 0.25 0.25 from_scratch $PSEUDO_DIR/ $TMP_DIR/ 27.0 300.0 1.0d-9 32 32 32 0.7 4 4 4 1 1 1 EOF $ECHO " running the scf calculation for C...\c" $PW_COMMAND < c.scf.xml > c.scf.out check_failure $? $ECHO " done" # phonon calculation at G cat > c.phG.in << EOF phonons of C at Gamma &inputph tr2_ph=1.0d-14, epsil=.true., prefix='C', fildyn='Cg.dyn', amass(1)=12.0107, outdir='$TMP_DIR/' / 0.0 0.0 0.0 EOF $ECHO " running the phonon calculation for C at Gamma...\c" $PH_COMMAND < c.phG.in > c.phG.out check_failure $? $ECHO " done" # self-consistent calculation for Ni with US-PP cat > ni.scf.xml << EOF 0.0 0.0 0.0 0.0 0.0 58.6934 Ni.pbe-nd-rrkjus.UPF 0.5 0.00 0.00 0.00 from_scratch $PSEUDO_DIR/ $TMP_DIR/ true 27.0 300.0 1.0d-8 0.7 smearing mp 0.02 2 4 4 4 1 1 1 EOF $ECHO " running the scf calculation for Ni...\c" $PW_COMMAND < ni.scf.xml > ni.scf.out check_failure $? $ECHO " done" # phonon calculation at X cat > ni.phX.in << EOF phonons of Ni at X &inputph tr2_ph=1.0d-14, prefix='ni', amass(1)=58.6934, fildyn='nix.dyn', outdir='$TMP_DIR/', / 0.0 0.0 1.0 EOF $ECHO " running the phonon calculation at X for Ni...\c" $PH_COMMAND < ni.phX.in > ni.phX.out check_failure $? $ECHO " done" # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/* $ECHO " done" $ECHO $ECHO "$EXAMPLE_DIR: done" PHonon/examples/example01/README0000644000700200004540000000635712053145632015564 0ustar marsamoscm This example illustrates how to use pw.x and ph.x to calculate phonon frequencies at Gamma and X for Si and C in the diamond structure and for fcc-Ni. The calculation proceeds as follows (for the meaning of the cited input variables see the appropriate INPUT_* file) 1) make a self-consistent calculation (input=si.scf.in, output=si.scf.out) 2) make a phonon calculation for gamma point (input=si.phG.in, output=si.phG.out). Note that outdir and prefix have the same values as in the input for scf calculation. Note that the q-point (the Gamma point in this case) is read after the namelist inputph. Dynamical matrix will be saved for further analysis in fildyn (whose default name is 'matdyn', here overwritten to si.dynG) The Gamma point is the ONLY one for which the phonon code can be run directly after the scf run (provided save file was defined). For all other points in the BZ a non-scf preparatory run is needed, as it is shown here for the X point. 3) make a phonon calculation for X point (input=si.phX.in, output=si.phX.out). Note the option "lnscf=.true.": this instructs the code to perform a needed non-scf calculation first. Note that the q-point (the X point in this case) is read after the namelist inputph. Dynamical matrices will be saved for further analysis in fildyn (whose default name is 'matdyn', here overwritten to si.dynX). The fildyn file contains the dynamical matrices for q-points that are equivalent by symmetry to the q-point given in input (in this case the three X points), therefore when calculating phonons in the whole BZ the code needs to be run only on inequivalent points. The phonon code can perform also a 'single-mode' calculation where only a single atom is moved in a single direction and the corresponding column of the dynamical matrix is calculated. This may be useful when studying vibrational properties of defects and/or surfaces. This feature is illustrated in the following part of the test. 4) Perform again a scf calculation for Si. Why? because the phonon calculation performed in the previous step has overwritten the original wavefunctions. This step can be avoided by saving the content of outdir and restoring it after step 3) 5) make a phonon calculation at X point for a single mode (input=si.phXsingle.in, output=si.phXsingle.out). Apart from the specification of the mode to be calculated (modenum=3), the input is identical to case 4). The only difference is that fildyn is not given a name, so the default one (matdyn) is used. This is done in order not to overwrite the previous files. The total dynamical matrix is not computed and matdyn is actually left empty. 6) make a scf calculation of C (described with US-PP) in the diamond structure. (input=c.scf.in, output=c.scf.out). 7) make a phonon calculation at Gamma point for C in the diamond structure. Note that epsil=.true. and the response to an electric field and the dielectric constant are also calculated. (input=c.phG.in, output=c.phG.out). 8) make a scf calculation at of magnetic fcc-Ni. (input=ni.scf.in, output=ni.scf.out). 9) make a phonon calculations at X point for magnetic fcc-Ni. (input=ni.phX.in, output=ni.phX.out). PHonon/examples/example09/0000755000700200004540000000000012053440301014670 5ustar marsamoscmPHonon/examples/example09/reference/0000755000700200004540000000000012053440303016630 5ustar marsamoscmPHonon/examples/example09/reference/ch4.fpol.in0000644000700200004540000000034612053145633020610 0ustar marsamoscm &inputph tr2_ph=1.0d-14, prefix='ch4', epsil=.true., trans=.false., fpol=.true., amass(1)=12.0107, amass(2)=1.00794, outdir='/home/giannozz/tmp/', fildyn='ch4.dynG', / 0.0 0.0 0.0 FREQUENCIES 2 0.0d0 1.5d0 PHonon/examples/example09/reference/ch4.scf.out0000644000700200004540000005625112053145633020632 0ustar marsamoscm Program PWSCF v.4.0 starts ... Today is 28Apr2008 at 16:40:47 For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW Current dimensions of program pwscf are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 bravais-lattice index = 1 lattice parameter (a_0) = 10.3935 a.u. unit-cell volume = 1122.7530 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 160.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC (1100) nstep = 50 celldm(1)= 10.393490 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for C read from file C.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 269 points, 1 beta functions with: l(1) = 0 PseudoPot. # 2 for H read from file H.vbc.UPF Pseudo is Norm-conserving, Zval = 1.0 Generated by new atomic code, or converted to UPF format Using radial grid of 131 points, 0 beta functions with: atomic species valence mass pseudopotential C 4.00 12.01070 C ( 1.00) H 1.00 1.00794 H ( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 H tau( 2) = ( 0.1154700 0.1154700 0.1154700 ) 3 H tau( 3) = ( 0.1154700 -0.1154700 -0.1154700 ) 4 H tau( 4) = ( -0.1154700 -0.1154700 0.1154700 ) 5 H tau( 5) = ( -0.1154700 0.1154700 -0.1154700 ) number of k points= 1 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 G cutoff = 437.8074 ( 38401 G-vectors) FFT grid: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.29 Mb ( 4801, 4) NL pseudopotentials 0.07 Mb ( 4801, 1) Each V/rho on FFT grid 1.39 Mb ( 91125) Each G-vector array 0.29 Mb ( 38401) G-vector shells 0.00 Mb ( 368) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.17 Mb ( 4801, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 1, 4) Arrays for rho mixing 11.12 Mb ( 91125, 8) Initial potential from superposition of free atoms starting charge 7.99987, renormalised to 8.00000 negative rho (up, down): 0.675E-04 0.000E+00 Starting wfc are 8 atomic wfcs total cpu time spent up to now is 0.13 secs per-process dynamical memory: 31.4 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 0.173E-04 0.000E+00 total cpu time spent up to now is 0.26 secs total energy = -15.72288615 Ry Harris-Foulkes estimate = -16.24233601 Ry estimated scf accuracy < 0.74064558 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.26E-03, avg # of iterations = 2.0 negative rho (up, down): 0.118E-05 0.000E+00 total cpu time spent up to now is 0.38 secs total energy = -15.90098377 Ry Harris-Foulkes estimate = -16.05417760 Ry estimated scf accuracy < 0.28634295 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-03, avg # of iterations = 2.0 negative rho (up, down): 0.291E-05 0.000E+00 total cpu time spent up to now is 0.54 secs total energy = -15.95835437 Ry Harris-Foulkes estimate = -15.96130086 Ry estimated scf accuracy < 0.00606517 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.58E-05, avg # of iterations = 2.0 total cpu time spent up to now is 0.69 secs total energy = -15.96003631 Ry Harris-Foulkes estimate = -15.96053709 Ry estimated scf accuracy < 0.00108577 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-05, avg # of iterations = 2.0 total cpu time spent up to now is 0.85 secs total energy = -15.96011054 Ry Harris-Foulkes estimate = -15.96017636 Ry estimated scf accuracy < 0.00016160 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-06, avg # of iterations = 2.0 total cpu time spent up to now is 0.98 secs total energy = -15.96010977 Ry Harris-Foulkes estimate = -15.96012763 Ry estimated scf accuracy < 0.00002006 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1.11 secs total energy = -15.96010995 Ry Harris-Foulkes estimate = -15.96011048 Ry estimated scf accuracy < 0.00000108 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1.26 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4801 PWs) bands (ev): -15.8468 -8.3284 -8.3284 -8.3284 ! total energy = -15.96011029 Ry Harris-Foulkes estimate = -15.96011056 Ry estimated scf accuracy < 0.00000034 Ry The total energy is the sum of the following terms: one-electron contribution = -25.55945944 Ry hartree contribution = 13.80085130 Ry xc contribution = -6.15429025 Ry ewald contribution = 1.95278810 Ry convergence has been achieved in 8 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = -0.00282555 -0.00282555 -0.00282555 atom 3 type 2 force = -0.00282555 0.00282555 0.00282555 atom 4 type 2 force = 0.00282555 0.00282555 -0.00282555 atom 5 type 2 force = 0.00282555 -0.00282555 0.00282555 Total force = 0.009788 Total SCF correction = 0.000337 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 energy new = -15.9601102885 Ry new trust radius = 0.2000000000 bohr new conv_thr = 0.0000010000 Ry ATOMIC_POSITIONS (alat) C 0.000000000 0.000000000 0.000000000 H 0.109915078 0.109915078 0.109915078 H 0.109915078 -0.109915078 -0.109915078 H -0.109915078 -0.109915078 0.109915078 H -0.109915078 0.109915078 -0.109915078 Writing output data file ch4.save NEW-OLD atomic charge density approx. for the potential negative rho (up, down): 0.309E-02 0.000E+00 total cpu time spent up to now is 1.40 secs per-process dynamical memory: 34.0 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.0 negative rho (up, down): 0.354E-03 0.000E+00 total cpu time spent up to now is 1.63 secs total energy = -15.94087172 Ry Harris-Foulkes estimate = -15.95268620 Ry estimated scf accuracy < 0.01704889 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-04, avg # of iterations = 2.0 negative rho (up, down): 0.745E-04 0.000E+00 total cpu time spent up to now is 1.80 secs total energy = -15.94579436 Ry Harris-Foulkes estimate = -15.94941305 Ry estimated scf accuracy < 0.00685240 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.57E-05, avg # of iterations = 2.0 negative rho (up, down): 0.152E-07 0.000E+00 total cpu time spent up to now is 1.96 secs total energy = -15.94715986 Ry Harris-Foulkes estimate = -15.94715618 Ry estimated scf accuracy < 0.00002820 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.52E-07, avg # of iterations = 2.0 total cpu time spent up to now is 2.11 secs total energy = -15.94716922 Ry Harris-Foulkes estimate = -15.94717037 Ry estimated scf accuracy < 0.00000364 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.55E-08, avg # of iterations = 1.0 total cpu time spent up to now is 2.21 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4801 PWs) bands (ev): -16.2731 -8.5778 -8.5778 -8.5778 ! total energy = -15.94716894 Ry Harris-Foulkes estimate = -15.94716933 Ry estimated scf accuracy < 0.00000082 Ry The total energy is the sum of the following terms: one-electron contribution = -27.08568522 Ry hartree contribution = 14.56960036 Ry xc contribution = -6.29593777 Ry ewald contribution = 2.86485369 Ry convergence has been achieved in 5 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.04241308 0.04241308 0.04241308 atom 3 type 2 force = 0.04241308 -0.04241308 -0.04241308 atom 4 type 2 force = -0.04241308 -0.04241308 0.04241308 atom 5 type 2 force = -0.04241308 0.04241308 -0.04241308 Total force = 0.146923 Total SCF correction = 0.000236 number of scf cycles = 2 number of bfgs steps = 1 energy old = -15.9601102885 Ry energy new = -15.9471689419 Ry CASE: energy _new > energy _old new trust radius = 0.0430632597 bohr new conv_thr = 0.0000010000 Ry ATOMIC_POSITIONS (alat) C 0.000000000 0.000000000 0.000000000 H 0.114273935 0.114273935 0.114273935 H 0.114273935 -0.114273935 -0.114273935 H -0.114273935 -0.114273935 0.114273935 H -0.114273935 0.114273935 -0.114273935 Writing output data file ch4.save NEW-OLD atomic charge density approx. for the potential negative rho (up, down): 0.924E-03 0.000E+00 total cpu time spent up to now is 2.35 secs per-process dynamical memory: 35.2 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.0 negative rho (up, down): 0.631E-04 0.000E+00 total cpu time spent up to now is 2.57 secs total energy = -15.95541747 Ry Harris-Foulkes estimate = -15.96348475 Ry estimated scf accuracy < 0.01167685 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-04, avg # of iterations = 2.0 negative rho (up, down): 0.191E-04 0.000E+00 total cpu time spent up to now is 2.72 secs total energy = -15.95880578 Ry Harris-Foulkes estimate = -15.96166275 Ry estimated scf accuracy < 0.00551735 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.90E-05, avg # of iterations = 2.0 negative rho (up, down): 0.156E-07 0.000E+00 total cpu time spent up to now is 2.87 secs total energy = -15.95988314 Ry Harris-Foulkes estimate = -15.95987990 Ry estimated scf accuracy < 0.00001798 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-07, avg # of iterations = 2.0 total cpu time spent up to now is 3.02 secs total energy = -15.95988961 Ry Harris-Foulkes estimate = -15.95989032 Ry estimated scf accuracy < 0.00000251 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-08, avg # of iterations = 1.0 total cpu time spent up to now is 3.12 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4801 PWs) bands (ev): -15.9351 -8.3803 -8.3803 -8.3803 ! total energy = -15.95988929 Ry Harris-Foulkes estimate = -15.95988968 Ry estimated scf accuracy < 0.00000077 Ry The total energy is the sum of the following terms: one-electron contribution = -25.87639886 Ry hartree contribution = 13.95891553 Ry xc contribution = -6.18356722 Ry ewald contribution = 2.14116126 Ry convergence has been achieved in 5 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00582589 0.00582589 0.00582589 atom 3 type 2 force = 0.00582589 -0.00582589 -0.00582589 atom 4 type 2 force = -0.00582589 -0.00582589 0.00582589 atom 5 type 2 force = -0.00582589 0.00582589 -0.00582589 Total force = 0.020181 Total SCF correction = 0.000254 number of scf cycles = 3 number of bfgs steps = 1 energy old = -15.9601102885 Ry energy new = -15.9598892901 Ry CASE: energy _new > energy _old new trust radius = 0.0210562119 bohr new conv_thr = 0.0000010000 Ry ATOMIC_POSITIONS (alat) C 0.000000000 0.000000000 0.000000000 H 0.114885172 0.114885172 0.114885172 H 0.114885172 -0.114885172 -0.114885172 H -0.114885172 -0.114885172 0.114885172 H -0.114885172 0.114885172 -0.114885172 Writing output data file ch4.save NEW-OLD atomic charge density approx. for the potential negative rho (up, down): 0.929E-05 0.000E+00 total cpu time spent up to now is 3.26 secs per-process dynamical memory: 35.2 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.0 negative rho (up, down): 0.279E-06 0.000E+00 total cpu time spent up to now is 3.44 secs total energy = -15.96008757 Ry Harris-Foulkes estimate = -15.96021545 Ry estimated scf accuracy < 0.00018919 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-06, avg # of iterations = 2.0 negative rho (up, down): 0.778E-07 0.000E+00 total cpu time spent up to now is 3.58 secs total energy = -15.96014280 Ry Harris-Foulkes estimate = -15.96018896 Ry estimated scf accuracy < 0.00008922 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-06, avg # of iterations = 2.0 total cpu time spent up to now is 3.71 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4801 PWs) bands (ev): -15.8892 -8.3530 -8.3530 -8.3530 ! total energy = -15.96016023 Ry Harris-Foulkes estimate = -15.96016014 Ry estimated scf accuracy < 0.00000035 Ry The total energy is the sum of the following terms: one-electron contribution = -25.71334431 Ry hartree contribution = 13.87705577 Ry xc contribution = -6.16824096 Ry ewald contribution = 2.04436927 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00134328 0.00134328 0.00134328 atom 3 type 2 force = 0.00134328 -0.00134328 -0.00134328 atom 4 type 2 force = -0.00134328 -0.00134328 0.00134328 atom 5 type 2 force = -0.00134328 0.00134328 -0.00134328 Total force = 0.004653 Total SCF correction = 0.000073 number of scf cycles = 4 number of bfgs steps = 1 energy old = -15.9601102885 Ry energy new = -15.9601602304 Ry CASE: energy _new < energy _old new trust radius = 0.0067847447 bohr new conv_thr = 0.0000001000 Ry ATOMIC_POSITIONS (alat) C 0.000000000 0.000000000 0.000000000 H 0.115073616 0.115073616 0.115073616 H 0.115073616 -0.115073616 -0.115073616 H -0.115073616 -0.115073616 0.115073616 H -0.115073616 0.115073616 -0.115073616 Writing output data file ch4.save NEW-OLD atomic charge density approx. for the potential negative rho (up, down): 0.291E-06 0.000E+00 total cpu time spent up to now is 3.85 secs per-process dynamical memory: 35.2 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 negative rho (up, down): 0.143E-07 0.000E+00 total cpu time spent up to now is 3.99 secs total energy = -15.96017200 Ry Harris-Foulkes estimate = -15.96018397 Ry estimated scf accuracy < 0.00001782 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-07, avg # of iterations = 2.0 total cpu time spent up to now is 4.14 secs total energy = -15.96017726 Ry Harris-Foulkes estimate = -15.96018069 Ry estimated scf accuracy < 0.00000639 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.98E-08, avg # of iterations = 2.0 total cpu time spent up to now is 4.27 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4801 PWs) bands (ev): -15.8746 -8.3444 -8.3444 -8.3444 ! total energy = -15.96017860 Ry Harris-Foulkes estimate = -15.96017859 Ry estimated scf accuracy < 0.00000002 Ry The total energy is the sum of the following terms: one-electron contribution = -25.66307264 Ry hartree contribution = 13.85183314 Ry xc contribution = -6.16368991 Ry ewald contribution = 2.01475082 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000338 0.00000338 0.00000338 atom 3 type 2 force = 0.00000338 -0.00000338 -0.00000338 atom 4 type 2 force = -0.00000338 -0.00000338 0.00000338 atom 5 type 2 force = -0.00000338 0.00000338 -0.00000338 Total force = 0.000012 Total SCF correction = 0.000049 SCF correction compared to forces is too large, reduce conv_thr bfgs converged in 5 scf cycles and 2 bfgs steps End of BFGS Geometry Optimization Final energy = -15.9601785986 Ry CELL_PARAMETERS (alat) 1.000000000 0.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 1.000000000 ATOMIC_POSITIONS (alat) C 0.000000000 0.000000000 0.000000000 H 0.115073616 0.115073616 0.115073616 H 0.115073616 -0.115073616 -0.115073616 H -0.115073616 -0.115073616 0.115073616 H -0.115073616 0.115073616 -0.115073616 Writing output data file ch4.save PWSCF : 4.35s CPU time, 4.52s wall time init_run : 0.12s CPU electrons : 3.58s CPU ( 5 calls, 0.716 s avg) update_pot : 0.21s CPU ( 4 calls, 0.052 s avg) forces : 0.16s CPU ( 5 calls, 0.033 s avg) Called by init_run: wfcinit : 0.04s CPU potinit : 0.03s CPU Called by electrons: c_bands : 1.98s CPU ( 24 calls, 0.082 s avg) sum_band : 0.61s CPU ( 24 calls, 0.025 s avg) v_of_rho : 0.47s CPU ( 29 calls, 0.016 s avg) mix_rho : 0.34s CPU ( 24 calls, 0.014 s avg) Called by c_bands: init_us_2 : 0.03s CPU ( 49 calls, 0.001 s avg) cegterg : 1.96s CPU ( 24 calls, 0.082 s avg) Called by *egterg: h_psi : 1.76s CPU ( 78 calls, 0.023 s avg) g_psi : 0.04s CPU ( 53 calls, 0.001 s avg) cdiaghg : 0.01s CPU ( 73 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.01s CPU ( 78 calls, 0.000 s avg) General routines calbec : 0.01s CPU ( 83 calls, 0.000 s avg) cft3 : 0.42s CPU ( 101 calls, 0.004 s avg) cft3s : 1.68s CPU ( 718 calls, 0.002 s avg) davcio : 0.00s CPU ( 24 calls, 0.000 s avg) PHonon/examples/example09/reference/ch4.scf.in0000644000700200004540000000103112053145633020413 0ustar marsamoscm&control calculation='relax' prefix='ch4', restart_mode='from_scratch', pseudo_dir = '/home/giannozz/espresso/pseudo/', outdir='/home/giannozz/tmp/' / &system ibrav= 1, celldm(1) = 10.39349, nat= 5, ntyp= 2, ecutwfc = 40 / &electrons / &ions / ATOMIC_SPECIES C 12.0107 C.pz-vbc.UPF H 1.00794 H.vbc.UPF ATOMIC_POSITIONS C 0.00 0.00 0.00 H .11547 .11547 .11547 H .11547 -.11547 -.11547 H -.11547 -.11547 .11547 H -.11547 .11547 -.11547 K_POINTS 1 0.00 0.00 0.00 1.0 PHonon/examples/example09/reference/ch4.fpol.out0000644000700200004540000002267612053145633021023 0ustar marsamoscm Program PHONON v.4.0 starts ... Today is 28Apr2008 at 16:40:52 Ultrasoft (Vanderbilt) Pseudopotentials bravais-lattice index = 1 lattice parameter (a_0) = 10.3935 a.u. unit-cell volume = 1122.7530 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 2 kinetic-energy cut-off = 40.0000 Ry charge density cut-off = 160.0000 Ry convergence threshold = 1.0E-14 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.39349 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( 1.0000 0.0000 0.0000 ) a(2) = ( 0.0000 1.0000 0.0000 ) a(3) = ( 0.0000 0.0000 1.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( 1.0000 0.0000 0.0000 ) b(2) = ( 0.0000 1.0000 0.0000 ) b(3) = ( 0.0000 0.0000 1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 C 12.0107 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 H 1.0079 tau( 2) = ( 0.11507 0.11507 0.11507 ) 3 H 1.0079 tau( 3) = ( 0.11507 -0.11507 -0.11507 ) 4 H 1.0079 tau( 4) = ( -0.11507 -0.11507 0.11507 ) 5 H 1.0079 tau( 5) = ( -0.11507 0.11507 -0.11507 ) Computing dynamical matrix for q = ( 0.00000 0.00000 0.00000 ) 25 Sym.Ops. (with q -> -q+G ) G cutoff = 437.8074 ( 38401 G-vectors) FFT grid: ( 45, 45, 45) number of k points= 1 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 PseudoPot. # 1 for C read from file C.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 269 points, 1 beta functions with: l(1) = 0 PseudoPot. # 2 for H read from file H.vbc.UPF Pseudo is Norm-conserving, Zval = 1.0 Generated by new atomic code, or converted to UPF format Using radial grid of 131 points, 0 beta functions with: Atomic displacements: There are 15 irreducible representations Representation 1 1 modes - To be done Representation 2 1 modes - To be done Representation 3 1 modes - To be done Representation 4 1 modes - To be done Representation 5 1 modes - To be done Representation 6 1 modes - To be done Representation 7 1 modes - Calculated using symmetry Representation 8 1 modes - Calculated using symmetry Representation 9 1 modes - Calculated using symmetry Representation 10 1 modes - Calculated using symmetry Representation 11 1 modes - Calculated using symmetry Representation 12 1 modes - Calculated using symmetry Representation 13 1 modes - Calculated using symmetry Representation 14 1 modes - Calculated using symmetry Representation 15 1 modes - Calculated using symmetry PHONON : 0.44s CPU time, 0.47s wall time Frequency Dependent Polarizability Calculation iter # 1 total cpu time : 4.1 secs av.it.: 5.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.505E-08 iter # 2 total cpu time : 8.9 secs av.it.: 12.0 thresh= 0.710E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.423E-10 iter # 3 total cpu time : 13.8 secs av.it.: 12.0 thresh= 0.651E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.159E-11 iter # 4 total cpu time : 19.0 secs av.it.: 12.0 thresh= 0.126E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.591E-14 Polarizability in cartesian axis at frequency 1.50 ( 6.896976573 0.000000000 0.000000000 ) ( 0.000000000 6.896976573 0.000000000 ) ( 0.000000000 0.000000000 6.896976573 ) iter # 1 total cpu time : 21.6 secs av.it.: 6.3 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.374E-07 iter # 2 total cpu time : 27.1 secs av.it.: 14.0 thresh= 0.193E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.375E-08 iter # 3 total cpu time : 32.7 secs av.it.: 14.0 thresh= 0.612E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.266E-09 iter # 4 total cpu time : 38.0 secs av.it.: 12.0 thresh= 0.163E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.397E-12 iter # 5 total cpu time : 44.5 secs av.it.: 17.0 thresh= 0.630E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.562E-14 Polarizability in cartesian axis at frequency 0.00 ( 20.676163186 0.000000000 0.000000000 ) ( 0.000000000 20.676163186 0.000000000 ) ( 0.000000000 0.000000000 20.676163186 ) End of Frequency Dependent Polarizability Calculation Electric Fields Calculation iter # 1 total cpu time : 45.1 secs av.it.: 6.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.376E-07 iter # 2 total cpu time : 46.2 secs av.it.: 11.0 thresh= 0.194E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.355E-08 iter # 3 total cpu time : 47.3 secs av.it.: 10.0 thresh= 0.596E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.242E-09 iter # 4 total cpu time : 48.3 secs av.it.: 9.3 thresh= 0.155E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.512E-12 iter # 5 total cpu time : 49.5 secs av.it.: 11.0 thresh= 0.715E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.266E-13 iter # 6 total cpu time : 50.5 secs av.it.: 10.7 thresh= 0.163E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.201E-14 End of electric fields calculation Dielectric constant in cartesian axis ( 1.250772592 0.000000000 0.000000000 ) ( 0.000000000 1.250772592 0.000000000 ) ( 0.000000000 0.000000000 1.250772592 ) Effective charges E-U in cartesian axis atom 1 ( -0.13198 0.00000 0.00000 ) ( 0.00000 -0.13198 0.00000 ) ( 0.00000 0.00000 -0.13198 ) atom 2 ( -0.01645 -0.08472 -0.08472 ) ( -0.08472 -0.01645 -0.08472 ) ( -0.08472 -0.08472 -0.01645 ) atom 3 ( -0.01645 0.08472 0.08472 ) ( 0.08472 -0.01645 -0.08472 ) ( 0.08472 -0.08472 -0.01645 ) atom 4 ( -0.01645 -0.08472 0.08472 ) ( -0.08472 -0.01645 0.08472 ) ( 0.08472 0.08472 -0.01645 ) atom 5 ( -0.01645 0.08472 -0.08472 ) ( 0.08472 -0.01645 0.08472 ) ( -0.08472 0.08472 -0.01645 ) PHONON : 51.01s CPU time, 52.44s wall time INITIALIZATION: phq_setup : 0.01s CPU phq_init : 0.18s CPU phq_init : 0.18s CPU init_vloc : 0.00s CPU ( 2 calls, 0.001 s avg) init_us_1 : 0.00s CPU DIELECTRIC CONSTANT AND EFFECTIVE CHARGES: solve_e : 50.10s CPU ( 3 calls, 16.700 s avg) dielec : 0.00s CPU zstar_eu : 0.47s CPU dvqpsi_us : 0.46s CPU ( 15 calls, 0.031 s avg) cgsolve : 6.14s CPU ( 21 calls, 0.292 s avg) incdrhoscf : 1.34s CPU ( 45 calls, 0.030 s avg) dv_of_drho : 0.78s CPU ( 45 calls, 0.017 s avg) mix_pot : 0.50s CPU ( 15 calls, 0.033 s avg) dvqpsi_us : 0.46s CPU ( 15 calls, 0.031 s avg) dvqpsi_us_on : 0.00s CPU ( 15 calls, 0.000 s avg) cgsolve : 6.14s CPU ( 21 calls, 0.292 s avg) ch_psi : 43.02s CPU ( 6325 calls, 0.007 s avg) ch_psi : 43.02s CPU ( 6325 calls, 0.007 s avg) h_psiq : 41.15s CPU ( 6325 calls, 0.007 s avg) last : 1.71s CPU ( 6325 calls, 0.000 s avg) h_psiq : 41.15s CPU ( 6325 calls, 0.007 s avg) firstfft : 19.09s CPU ( 7038 calls, 0.003 s avg) secondfft : 17.73s CPU ( 7038 calls, 0.003 s avg) add_vuspsi : 0.29s CPU ( 6325 calls, 0.000 s avg) incdrhoscf : 1.34s CPU ( 45 calls, 0.030 s avg) General routines calbec : 0.22s CPU ( 12705 calls, 0.000 s avg) cft3 : 0.64s CPU ( 138 calls, 0.005 s avg) cft3s : 35.63s CPU ( 14859 calls, 0.002 s avg) davcio : 0.00s CPU ( 288 calls, 0.000 s avg) PHonon/examples/example09/run_example0000755000700200004540000000651312053145633017154 0ustar marsamoscm#!/bin/sh # run from directory where this script is cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname EXAMPLE_DIR=`pwd` # check whether ECHO has the -e option if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi $ECHO $ECHO "$EXAMPLE_DIR : starting" $ECHO $ECHO "This example shows how to use pw.x and ph.x to calculate dynamic" $ECHO "polarizability of methane molecule " # set the needed environment variables . ../../../environment_variables # required executables and pseudopotentials BIN_LIST="pw.x ph.x" PSEUDO_LIST="C.pz-vbc.UPF H.pz-vbc.UPF" $ECHO $ECHO " executables directory: $BIN_DIR" $ECHO " pseudo directory: $PSEUDO_DIR" $ECHO " temporary directory: $TMP_DIR" $ECHO $ECHO " checking that needed directories and files exist...\c" # check for directories for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do if test ! -d $DIR ; then $ECHO $ECHO "ERROR: $DIR not existent or not a directory" $ECHO "Aborting" exit 1 fi done for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do if test ! -d $DIR ; then mkdir $DIR fi done cd $EXAMPLE_DIR/results # check for executables for FILE in $BIN_LIST ; do if test ! -x $BIN_DIR/$FILE ; then $ECHO $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable" $ECHO "Aborting" exit 1 fi done # check for pseudopotentials for FILE in $PSEUDO_LIST ; do if test ! -r $PSEUDO_DIR/$FILE ; then $ECHO $ECHO "Downloading $FILE to $PSEUDO_DIR...\c" $WGET $PSEUDO_DIR/$FILE $NETWORK_PSEUDO/$FILE 2> /dev/null fi if test $? != 0; then $ECHO $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable" $ECHO "Aborting" exit 1 fi done $ECHO " done" # how to run executables PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX" PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX" $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO " running ph.x as: $PH_COMMAND" $ECHO # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/* $ECHO " done" # self-consistent calculation chbl=1.10 #C-H bond length in CH4 bohr=0.529177 n=5 lc=$(echo "scale=5; $n * $chbl / $bohr" | bc) # latt. const. in a.u. pos=$(echo "scale=5; 1.0/$n/sqrt(3)" | bc ) ecut=40 # cat > ch4.scf.in << EOF &control calculation='relax' prefix='ch4', restart_mode='from_scratch', pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' / &system ibrav= 1, celldm(1) = $lc, nat= 5, ntyp= 2, ecutwfc = $ecut / &electrons / &ions / ATOMIC_SPECIES C 12.0107 C.pz-vbc.UPF H 1.00794 H.pz-vbc.UPF ATOMIC_POSITIONS C 0.00 0.00 0.00 H $pos $pos $pos H $pos -$pos -$pos H -$pos -$pos $pos H -$pos $pos -$pos K_POINTS 1 0.00 0.00 0.00 1.0 EOF # $ECHO " running the scf calculation...\c" $PW_COMMAND < ch4.scf.in > ch4.scf.out check_failure $? $ECHO " done" # # dynamic polarizability calculation # cat > ch4.fpol.in << EOF &inputph tr2_ph=1.0d-14, prefix='ch4', epsil=.true., trans=.false., fpol=.true., amass(1)=12.0107, amass(2)=1.00794, outdir='$TMP_DIR/', fildyn='ch4.dynG', / 0.0 0.0 0.0 FREQUENCIES 2 0.0d0 1.5d0 EOF # $ECHO " running the dynamic polarizability calculation ...\c" $PH_COMMAND < ch4.fpol.in > ch4.fpol.out check_failure $? $ECHO " done" $ECHO $ECHO "$EXAMPLE_DIR : done" PHonon/examples/example09/run_xml_example0000644000700200004540000001135012053145633020024 0ustar marsamoscm#!/bin/sh # run from directory where this script is cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname EXAMPLE_DIR=`pwd` # check whether ECHO has the -e option if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi $ECHO $ECHO "$EXAMPLE_DIR : starting" $ECHO $ECHO "This example shows how to use pw.x and ph.x to calculate dynamic" $ECHO "polarizability of methane molecule " # set the needed environment variables . ../../../environment_variables # required executables and pseudopotentials BIN_LIST="pw.x ph.x" PSEUDO_LIST="C.pz-vbc.UPF H.pz-vbc.UPF" $ECHO $ECHO " executables directory: $BIN_DIR" $ECHO " pseudo directory: $PSEUDO_DIR" $ECHO " temporary directory: $TMP_DIR" $ECHO $ECHO " checking that needed directories and files exist...\c" # check for directories for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do if test ! -d $DIR ; then $ECHO $ECHO "ERROR: $DIR not existent or not a directory" $ECHO "Aborting" exit 1 fi done for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do if test ! -d $DIR ; then mkdir $DIR fi done cd $EXAMPLE_DIR/results # check for executables for FILE in $BIN_LIST ; do if test ! -x $BIN_DIR/$FILE ; then $ECHO $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable" $ECHO "Aborting" exit 1 fi done # check for pseudopotentials for FILE in $PSEUDO_LIST ; do if test ! -r $PSEUDO_DIR/$FILE ; then $ECHO $ECHO "Downloading $FILE to $PSEUDO_DIR...\c" $WGET $PSEUDO_DIR/$FILE \ http://www.quantum-espresso.org/pseudo/1.3/UPF/$FILE 2> /dev/null fi if test $? != 0; then $ECHO $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable" $ECHO "Aborting" exit 1 fi done $ECHO " done" # how to run executables PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX" PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX" $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO " running ph.x as: $PH_COMMAND" $ECHO # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/* $ECHO " done" # self-consistent calculation chbl=1.10 #C-H bond length in CH4 bohr=0.529177 n=5 lc=$(echo "scale=5; $n * $chbl / $bohr" | bc) # latt. const. in a.u. pos=$(echo "scale=5; 1.0/$n/sqrt(3)" | bc ) ecut=40.0 # cat > ch4.scf.xml << EOF 0.0 0.0 0.0 0.0 0.0 12.0107 C.pz-vbc.UPF 1.00794 H.pz-vbc.UPF 0.00 0.00 0.00 $pos $pos $pos $pos -$pos -$pos -$pos -$pos $pos -$pos $pos -$pos from_scratch $PSEUDO_DIR/ $TMP_DIR/ $ecut 0.00 0.00 0.00 1.0 EOF # $ECHO " running the scf calculation...\c" $PW_COMMAND < ch4.scf.xml > ch4.scf.out check_failure $? $ECHO " done" # # dynamic polarizability calculation # cat > ch4.fpol.in << EOF &inputph tr2_ph=1.0d-14, prefix='ch4', epsil=.true., trans=.false., fpol=.true., amass(1)=12.0107, amass(2)=1.00794, outdir='$TMP_DIR/', fildyn='ch4.dynG', / 0.0 0.0 0.0 FREQUENCIES 2 0.0d0 1.5d0 EOF # $ECHO " running the dynamic polarizability calculation ...\c" $PH_COMMAND < ch4.fpol.in > ch4.fpol.out check_failure $? $ECHO " done" $ECHO $ECHO "$EXAMPLE_DIR : done" PHonon/examples/example09/README0000644000700200004540000000055412053145633015566 0ustar marsamoscm This example illustrates how to use pw.x and ph.x to calculate dynamic polarizability of methane molecules (experiment stage) The calculation proceeds as follows 1) make a self-consistent calculation (input=ch4.scf.in, output=ch4.scf.out) 2) make a (imaginary) frequency dependent polarizability calculation (input=ch4.fpol.in, output=ch4.fpol.out). PHonon/examples/example08/0000755000700200004540000000000012053440301014667 5ustar marsamoscmPHonon/examples/example08/reference/0000755000700200004540000000000012053440303016627 5ustar marsamoscmPHonon/examples/example08/reference/c.phX.out0000644000700200004540000006144312053145633020360 0ustar marsamoscm Program PHONON v.4.1CVS starts ... Today is 3Dec2008 at 10: 7:51 Parallel version (MPI) Number of processors in use: 1 Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 32 npp = 32 ncplane = 1024 Planes per process (smooth): nr3s= 15 npps= 15 ncplanes= 225 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 32 463 6567 15 163 1411 61 331 Check: negative/imaginary core charge= -0.000005 0.000000 Calculation of q = 1.0000000 0.0000000 0.0000000 Planes per process (thick) : nr3 = 32 npp = 32 ncplane = 1024 Planes per process (smooth): nr3s= 15 npps= 15 ncplanes= 225 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 32 463 6567 15 163 1411 85 531 bravais-lattice index = 2 lattice parameter (a_0) = 6.6800 a.u. unit-cell volume = 74.5194 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 27.0000 Ry charge density cutoff = 300.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 6.680000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for C read from file C.lda-paw_kj.UPF Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Shape of augmentation charge: BESSEL Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential C 4.00 12.01070 C( 1.00) 48 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 40 cart. coord. in units 2pi/a_0 k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0625000 k( 2) = ( 0.8750000 0.1250000 0.1250000), wk = 0.0000000 k( 3) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.1250000 k( 4) = ( 0.6250000 0.3750000 -0.1250000), wk = 0.0000000 k( 5) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.1250000 k( 6) = ( 1.3750000 -0.3750000 0.6250000), wk = 0.0000000 k( 7) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.1250000 k( 8) = ( 1.1250000 -0.1250000 0.3750000), wk = 0.0000000 k( 9) = ( -0.1250000 0.6250000 0.1250000), wk = 0.1250000 k( 10) = ( 0.8750000 0.6250000 0.1250000), wk = 0.0000000 k( 11) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.1250000 k( 12) = ( 1.6250000 -0.1250000 0.8750000), wk = 0.0000000 k( 13) = ( 0.3750000 0.1250000 0.6250000), wk = 0.1250000 k( 14) = ( 1.3750000 0.1250000 0.6250000), wk = 0.0000000 k( 15) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.1250000 k( 16) = ( 0.8750000 -0.8750000 0.1250000), wk = 0.0000000 k( 17) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0625000 k( 18) = ( 0.6250000 0.3750000 0.3750000), wk = 0.0000000 k( 19) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.1250000 k( 20) = ( 1.3750000 -0.3750000 1.1250000), wk = 0.0000000 k( 21) = ( -0.1250000 -0.3750000 0.3750000), wk = 0.0625000 k( 22) = ( 0.8750000 -0.3750000 0.3750000), wk = 0.0000000 k( 23) = ( 0.6250000 0.3750000 -0.3750000), wk = 0.0625000 k( 24) = ( 1.6250000 0.3750000 -0.3750000), wk = 0.0000000 k( 25) = ( 0.3750000 0.1250000 -0.1250000), wk = 0.0625000 k( 26) = ( 1.3750000 0.1250000 -0.1250000), wk = 0.0000000 k( 27) = ( 0.6250000 0.1250000 -0.1250000), wk = 0.0625000 k( 28) = ( 1.6250000 0.1250000 -0.1250000), wk = 0.0000000 k( 29) = ( -0.1250000 0.8750000 0.6250000), wk = 0.1250000 k( 30) = ( 0.8750000 0.8750000 0.6250000), wk = 0.0000000 k( 31) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.1250000 k( 32) = ( 1.8750000 0.6250000 -0.1250000), wk = 0.0000000 k( 33) = ( 0.1250000 0.6250000 0.3750000), wk = 0.1250000 k( 34) = ( 1.1250000 0.6250000 0.3750000), wk = 0.0000000 k( 35) = ( 0.6250000 0.3750000 0.1250000), wk = 0.1250000 k( 36) = ( 1.6250000 0.3750000 0.1250000), wk = 0.0000000 k( 37) = ( -0.8750000 0.1250000 -0.1250000), wk = 0.0625000 k( 38) = ( 0.1250000 0.1250000 -0.1250000), wk = 0.0000000 k( 39) = ( 1.1250000 0.3750000 -0.3750000), wk = 0.0625000 k( 40) = ( 2.1250000 0.3750000 -0.3750000), wk = 0.0000000 G cutoff = 339.0896 ( 6567 G-vectors) FFT grid: ( 32, 32, 32) G cutoff = 122.0722 ( 1411 G-vectors) smooth grid: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 180, 4) NL pseudopotentials 0.04 Mb ( 180, 16) Each V/rho on FFT grid 0.50 Mb ( 32768) Each G-vector array 0.05 Mb ( 6567) G-vector shells 0.00 Mb ( 116) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 180, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 16, 4) Check: negative/imaginary core charge= -0.000005 0.000000 The potential is recalculated from file : /home/dalcorso/tmp/C.save/charge-density.dat Starting wfc are 8 atomic wfcs Checking if some PAW data can be deallocated... total cpu time spent up to now is 0.59 secs per-process dynamical memory: 9.8 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.7 total cpu time spent up to now is 1.27 secs End of band structure calculation k =-0.1250 0.1250 0.1250 band energies (ev): -7.6538 11.2130 13.0027 13.0027 k = 0.8750 0.1250 0.1250 band energies (ev): -0.9281 2.9486 6.1002 7.5711 k =-0.3750 0.3750-0.1250 band energies (ev): -5.3443 5.7928 9.2182 11.8188 k = 0.6250 0.3750-0.1250 band energies (ev): -3.1174 3.6701 7.2810 9.4825 k = 0.3750-0.3750 0.6250 band energies (ev): -2.1992 0.8512 9.4650 10.0574 k = 1.3750-0.3750 0.6250 band energies (ev): -2.1992 0.8512 9.4650 10.0574 k = 0.1250-0.1250 0.3750 band energies (ev): -6.4897 8.5250 10.7067 11.6521 k = 1.1250-0.1250 0.3750 band energies (ev): -0.1270 2.3914 5.0210 7.1187 k =-0.1250 0.6250 0.1250 band energies (ev): -4.2071 6.0838 8.3417 8.6814 k = 0.8750 0.6250 0.1250 band energies (ev): -0.1270 2.3914 5.0210 7.1187 k = 0.6250-0.1250 0.8750 band energies (ev): -0.1270 2.3914 5.0210 7.1187 k = 1.6250-0.1250 0.8750 band energies (ev): -0.1270 2.3914 5.0210 7.1187 k = 0.3750 0.1250 0.6250 band energies (ev): -3.1174 3.6701 7.2810 9.4825 k = 1.3750 0.1250 0.6250 band energies (ev): -1.1767 1.8657 5.7621 9.3468 k =-0.1250-0.8750 0.1250 band energies (ev): -0.9281 2.9486 6.1002 7.5711 k = 0.8750-0.8750 0.1250 band energies (ev): -0.9281 2.9486 6.1002 7.5711 k =-0.3750 0.3750 0.3750 band energies (ev): -4.2308 2.7971 11.0868 11.0868 k = 0.6250 0.3750 0.3750 band energies (ev): -2.1992 0.8512 9.4650 10.0574 k = 0.3750-0.3750 1.1250 band energies (ev): -1.1767 1.8657 5.7621 9.3468 k = 1.3750-0.3750 1.1250 band energies (ev): -3.1174 3.6701 7.2810 9.4825 k =-0.1250-0.3750 0.3750 band energies (ev): -5.3443 5.7928 9.2182 11.8188 k = 0.8750-0.3750 0.3750 band energies (ev): -1.1767 1.8657 5.7621 9.3468 k = 0.6250 0.3750-0.3750 band energies (ev): -2.1992 0.8512 9.4650 10.0574 k = 1.6250 0.3750-0.3750 band energies (ev): -4.2308 2.7971 11.0868 11.0868 k = 0.3750 0.1250-0.1250 band energies (ev): -6.4897 8.5250 10.7067 11.6521 k = 1.3750 0.1250-0.1250 band energies (ev): -4.2071 6.0838 8.3417 8.6814 k = 0.6250 0.1250-0.1250 band energies (ev): -4.2071 6.0838 8.3417 8.6814 k = 1.6250 0.1250-0.1250 band energies (ev): -6.4897 8.5250 10.7067 11.6521 k =-0.1250 0.8750 0.6250 band energies (ev): -0.1270 2.3914 5.0210 7.1187 k = 0.8750 0.8750 0.6250 band energies (ev): -6.4897 8.5250 10.7067 11.6521 k = 0.8750 0.6250-0.1250 band energies (ev): -0.1270 2.3914 5.0210 7.1187 k = 1.8750 0.6250-0.1250 band energies (ev): -4.2071 6.0838 8.3417 8.6814 k = 0.1250 0.6250 0.3750 band energies (ev): -3.1174 3.6701 7.2810 9.4825 k = 1.1250 0.6250 0.3750 band energies (ev): -3.1174 3.6701 7.2810 9.4825 k = 0.6250 0.3750 0.1250 band energies (ev): -3.1174 3.6701 7.2810 9.4825 k = 1.6250 0.3750 0.1250 band energies (ev): -5.3443 5.7928 9.2182 11.8188 k =-0.8750 0.1250-0.1250 band energies (ev): -0.9281 2.9486 6.1002 7.5711 k = 0.1250 0.1250-0.1250 band energies (ev): -7.6538 11.2130 13.0027 13.0027 k = 1.1250 0.3750-0.3750 band energies (ev): -1.1767 1.8657 5.7621 9.3468 k = 2.1250 0.3750-0.3750 band energies (ev): -5.3443 5.7928 9.2182 11.8188 Writing output data file C.save bravais-lattice index = 2 lattice parameter (a_0) = 6.6800 a.u. unit-cell volume = 74.5194 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 kinetic-energy cut-off = 27.0000 Ry charge density cut-off = 300.0000 Ry convergence threshold = 1.0E-14 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 6.68000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 C 12.0107 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 C 12.0107 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 1.0000000 0.0000000 0.0000000 ) 17 Sym.Ops. (with q -> -q+G ) G cutoff = 339.0896 ( 6567 G-vectors) FFT grid: ( 32, 32, 32) G cutoff = 122.0722 ( 1411 G-vectors) smooth grid: ( 15, 15, 15) number of k points= 40 cart. coord. in units 2pi/a_0 k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0625000 k( 2) = ( 0.8750000 0.1250000 0.1250000), wk = 0.0000000 k( 3) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.1250000 k( 4) = ( 0.6250000 0.3750000 -0.1250000), wk = 0.0000000 k( 5) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.1250000 k( 6) = ( 1.3750000 -0.3750000 0.6250000), wk = 0.0000000 k( 7) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.1250000 k( 8) = ( 1.1250000 -0.1250000 0.3750000), wk = 0.0000000 k( 9) = ( -0.1250000 0.6250000 0.1250000), wk = 0.1250000 k( 10) = ( 0.8750000 0.6250000 0.1250000), wk = 0.0000000 k( 11) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.1250000 k( 12) = ( 1.6250000 -0.1250000 0.8750000), wk = 0.0000000 k( 13) = ( 0.3750000 0.1250000 0.6250000), wk = 0.1250000 k( 14) = ( 1.3750000 0.1250000 0.6250000), wk = 0.0000000 k( 15) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.1250000 k( 16) = ( 0.8750000 -0.8750000 0.1250000), wk = 0.0000000 k( 17) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0625000 k( 18) = ( 0.6250000 0.3750000 0.3750000), wk = 0.0000000 k( 19) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.1250000 k( 20) = ( 1.3750000 -0.3750000 1.1250000), wk = 0.0000000 k( 21) = ( -0.1250000 -0.3750000 0.3750000), wk = 0.0625000 k( 22) = ( 0.8750000 -0.3750000 0.3750000), wk = 0.0000000 k( 23) = ( 0.6250000 0.3750000 -0.3750000), wk = 0.0625000 k( 24) = ( 1.6250000 0.3750000 -0.3750000), wk = 0.0000000 k( 25) = ( 0.3750000 0.1250000 -0.1250000), wk = 0.0625000 k( 26) = ( 1.3750000 0.1250000 -0.1250000), wk = 0.0000000 k( 27) = ( 0.6250000 0.1250000 -0.1250000), wk = 0.0625000 k( 28) = ( 1.6250000 0.1250000 -0.1250000), wk = 0.0000000 k( 29) = ( -0.1250000 0.8750000 0.6250000), wk = 0.1250000 k( 30) = ( 0.8750000 0.8750000 0.6250000), wk = 0.0000000 k( 31) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.1250000 k( 32) = ( 1.8750000 0.6250000 -0.1250000), wk = 0.0000000 k( 33) = ( 0.1250000 0.6250000 0.3750000), wk = 0.1250000 k( 34) = ( 1.1250000 0.6250000 0.3750000), wk = 0.0000000 k( 35) = ( 0.6250000 0.3750000 0.1250000), wk = 0.1250000 k( 36) = ( 1.6250000 0.3750000 0.1250000), wk = 0.0000000 k( 37) = ( -0.8750000 0.1250000 -0.1250000), wk = 0.0625000 k( 38) = ( 0.1250000 0.1250000 -0.1250000), wk = 0.0000000 k( 39) = ( 1.1250000 0.3750000 -0.3750000), wk = 0.0625000 k( 40) = ( 2.1250000 0.3750000 -0.3750000), wk = 0.0000000 PseudoPot. # 1 for C read from file C.lda-paw_kj.UPF Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Shape of augmentation charge: BESSEL Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients Atomic displacements: There are 3 irreducible representations Representation 1 2 modes - To be done Representation 2 2 modes - To be done Representation 3 2 modes - To be done PHONON : 3.27s CPU time, 3.34s wall time Alpha used in Ewald sum = 2.8000 Representation # 1 modes # 1 2 Self-consistent Calculation iter # 1 total cpu time : 4.4 secs av.it.: 6.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.333E-07 iter # 2 total cpu time : 5.3 secs av.it.: 11.2 thresh= 0.183E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.300E-08 iter # 3 total cpu time : 6.2 secs av.it.: 11.0 thresh= 0.547E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.269E-09 iter # 4 total cpu time : 7.0 secs av.it.: 10.2 thresh= 0.164E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.390E-12 iter # 5 total cpu time : 7.9 secs av.it.: 11.5 thresh= 0.625E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.734E-15 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 3 4 Self-consistent Calculation iter # 1 total cpu time : 8.7 secs av.it.: 7.3 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.289E-05 iter # 2 total cpu time : 9.5 secs av.it.: 11.2 thresh= 0.170E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.605E-07 iter # 3 total cpu time : 10.4 secs av.it.: 10.9 thresh= 0.246E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.837E-09 iter # 4 total cpu time : 11.3 secs av.it.: 10.7 thresh= 0.289E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.521E-10 iter # 5 total cpu time : 12.0 secs av.it.: 9.0 thresh= 0.722E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.583E-14 End of self-consistent calculation Convergence has been achieved Representation # 3 modes # 5 6 Self-consistent Calculation iter # 1 total cpu time : 12.8 secs av.it.: 7.5 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.155E-04 iter # 2 total cpu time : 13.6 secs av.it.: 11.0 thresh= 0.394E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.991E-05 iter # 3 total cpu time : 14.5 secs av.it.: 10.4 thresh= 0.315E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.381E-07 iter # 4 total cpu time : 15.3 secs av.it.: 10.5 thresh= 0.195E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.436E-09 iter # 5 total cpu time : 16.2 secs av.it.: 10.2 thresh= 0.209E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.246E-10 iter # 6 total cpu time : 17.0 secs av.it.: 9.8 thresh= 0.496E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.978E-13 iter # 7 total cpu time : 17.8 secs av.it.: 10.3 thresh= 0.313E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.478E-14 End of self-consistent calculation Convergence has been achieved Number of q in the star = 3 List of q in the star: 1 1.000000000 0.000000000 0.000000000 2 0.000000000 0.000000000 1.000000000 3 0.000000000 1.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 1.000000000 0.000000000 0.000000000 ) ************************************************************************** omega( 1) = 23.718922 [THz] = 791.183339 [cm-1] omega( 2) = 23.718922 [THz] = 791.183339 [cm-1] omega( 3) = 31.976496 [THz] = 1066.628175 [cm-1] omega( 4) = 31.976496 [THz] = 1066.628175 [cm-1] omega( 5) = 36.055489 [THz] = 1202.689657 [cm-1] omega( 6) = 36.055489 [THz] = 1202.689657 [cm-1] ************************************************************************** PWSCF : 16.62s CPU init_run : 0.59s CPU electrons : 0.67s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.05s CPU Called by electrons: c_bands : 0.67s CPU v_of_rho : 0.01s CPU ( 2 calls, 0.006 s avg) newd : 0.02s CPU ( 2 calls, 0.012 s avg) Called by c_bands: init_us_2 : 0.05s CPU ( 530 calls, 0.000 s avg) cegterg : 0.57s CPU ( 40 calls, 0.014 s avg) Called by *egterg: h_psi : 0.49s CPU ( 548 calls, 0.001 s avg) s_psi : 0.42s CPU ( 17344 calls, 0.000 s avg) g_psi : 0.02s CPU ( 468 calls, 0.000 s avg) cdiaghg : 0.06s CPU ( 508 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.22s CPU ( 8606 calls, 0.000 s avg) General routines calbec : 0.53s CPU ( 18914 calls, 0.000 s avg) cft3s : 6.94s CPU ( 72791 calls, 0.000 s avg) interpolate : 0.00s CPU ( 2 calls, 0.001 s avg) davcio : 0.01s CPU ( 3030 calls, 0.000 s avg) Parallel routines PAW routines PAW_pot : 0.06s CPU ( 2 calls, 0.032 s avg) PAW_symme : 0.00s CPU PHONON : 17.84s CPU time, 18.94s wall time INITIALIZATION: phq_setup : 0.01s CPU phq_init : 0.63s CPU phq_init : 0.63s CPU set_drhoc : 0.71s CPU ( 3 calls, 0.237 s avg) init_vloc : 0.01s CPU ( 3 calls, 0.002 s avg) init_us_1 : 0.87s CPU ( 2 calls, 0.435 s avg) newd : 0.02s CPU ( 2 calls, 0.012 s avg) dvanqq : 0.10s CPU drho : 0.16s CPU DYNAMICAL MATRIX: dynmat0 : 0.50s CPU phqscf : 14.07s CPU dynmatrix : 0.00s CPU phqscf : 14.07s CPU solve_linter : 14.02s CPU ( 3 calls, 4.674 s avg) drhodv : 0.03s CPU ( 3 calls, 0.009 s avg) dynmat0 : 0.50s CPU dynmat_us : 0.01s CPU d2ionq : 0.00s CPU dynmatcc : 0.48s CPU dynmat_us : 0.01s CPU addusdynmat : 0.00s CPU phqscf : 14.07s CPU solve_linter : 14.02s CPU ( 3 calls, 4.674 s avg) solve_linter : 14.02s CPU ( 3 calls, 4.674 s avg) dvqpsi_us : 0.15s CPU ( 120 calls, 0.001 s avg) ortho : 0.07s CPU ( 680 calls, 0.000 s avg) cgsolve : 8.74s CPU ( 680 calls, 0.013 s avg) incdrhoscf : 0.53s CPU ( 680 calls, 0.001 s avg) addusddens : 0.40s CPU ( 20 calls, 0.020 s avg) vpsifft : 0.46s CPU ( 560 calls, 0.001 s avg) dv_of_drho : 0.17s CPU ( 34 calls, 0.005 s avg) mix_pot : 0.12s CPU ( 17 calls, 0.007 s avg) psymdvscf : 0.76s CPU ( 17 calls, 0.045 s avg) newdq : 0.52s CPU ( 17 calls, 0.031 s avg) adddvscf : 0.02s CPU ( 560 calls, 0.000 s avg) drhodvus : 0.01s CPU ( 3 calls, 0.002 s avg) dvqpsi_us : 0.15s CPU ( 120 calls, 0.001 s avg) dvqpsi_us_on : 0.03s CPU ( 120 calls, 0.000 s avg) cgsolve : 8.74s CPU ( 680 calls, 0.013 s avg) ch_psi : 8.62s CPU ( 8058 calls, 0.001 s avg) ch_psi : 8.62s CPU ( 8058 calls, 0.001 s avg) h_psiq : 7.95s CPU ( 8058 calls, 0.001 s avg) last : 0.62s CPU ( 8058 calls, 0.000 s avg) h_psiq : 7.95s CPU ( 8058 calls, 0.001 s avg) firstfft : 3.75s CPU ( 28171 calls, 0.000 s avg) secondfft : 3.16s CPU ( 28171 calls, 0.000 s avg) add_vuspsi : 0.22s CPU ( 8606 calls, 0.000 s avg) incdrhoscf : 0.53s CPU ( 680 calls, 0.001 s avg) addusdbec : 0.02s CPU ( 800 calls, 0.000 s avg) drhodvus : 0.01s CPU ( 3 calls, 0.002 s avg) General routines calbec : 0.53s CPU ( 18914 calls, 0.000 s avg) cft3s : 6.94s CPU ( 72791 calls, 0.000 s avg) cinterpolate : 0.09s CPU ( 74 calls, 0.001 s avg) davcio : 0.01s CPU ( 3030 calls, 0.000 s avg) write_rec : 0.08s CPU ( 20 calls, 0.004 s avg) PHonon/examples/example08/reference/ch4.nm.out0000644000700200004540000004564512053145633020475 0ustar marsamoscm Program PHONON v.4.1CVS starts ... Today is 3Dec2008 at 9:57:24 Parallel version (MPI) Number of processors in use: 1 Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 90 npp = 90 ncplane = 8100 Planes per process (smooth): nr3s= 48 npps= 48 ncplanes= 2304 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 90 5385 296459 48 1789 57051 437 7123 negative rho (up, down): 0.353E-04 0.000E+00 bravais-lattice index = 1 lattice parameter (a_0) = 15.0000 a.u. unit-cell volume = 3375.0000 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 2 kinetic-energy cut-off = 25.0000 Ry charge density cut-off = 300.0000 Ry convergence threshold = 4.0E-17 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 15.00000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( 1.0000 0.0000 0.0000 ) a(2) = ( 0.0000 1.0000 0.0000 ) a(3) = ( 0.0000 0.0000 1.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( 1.0000 0.0000 0.0000 ) b(2) = ( 0.0000 1.0000 0.0000 ) b(3) = ( 0.0000 0.0000 1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 H 1.0000 tau( 1) = ( 0.08073 0.08073 0.08073 ) 2 H 1.0000 tau( 2) = ( -0.08073 -0.08073 0.08073 ) 3 H 1.0000 tau( 3) = ( 0.08073 -0.08073 -0.08073 ) 4 H 1.0000 tau( 4) = ( -0.08073 0.08073 -0.08073 ) 5 C 12.0000 tau( 5) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 25 Sym.Ops. (with q -> -q+G ) G cutoff = 1709.7950 ( 296459 G-vectors) FFT grid: ( 90, 90, 90) G cutoff = 569.9317 ( 57051 G-vectors) smooth grid: ( 48, 48, 48) number of k points= 1 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 PseudoPot. # 1 for H read from file H.lda-paw_kj.UPF Pseudo is Projector augmented-wave, Zval = 1.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Shape of augmentation charge: PSQ Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file C.lda-paw_kj.UPF Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Shape of augmentation charge: BESSEL Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients k=gamma and q=gamma tricks are used Electric field: Dielectric constant and polarizability Born effective charges in two ways Atomic displacements: There are 15 irreducible representations Representation 1 1 modes - To be done Representation 2 1 modes - To be done Representation 3 1 modes - To be done Representation 4 1 modes - Calculated using symmetry Representation 5 1 modes - Calculated using symmetry Representation 6 1 modes - Calculated using symmetry Representation 7 1 modes - Calculated using symmetry Representation 8 1 modes - Calculated using symmetry Representation 9 1 modes - Calculated using symmetry Representation 10 1 modes - Calculated using symmetry Representation 11 1 modes - Calculated using symmetry Representation 12 1 modes - Calculated using symmetry Representation 13 1 modes - Calculated using asr Representation 14 1 modes - Calculated using asr Representation 15 1 modes - Calculated using asr PHONON : 1m 2.38s CPU time, 1m 6.28s wall time Alpha used in Ewald sum = 2.8000 negative rho (up, down): 0.353E-04 0.000E+00 Electric Fields Calculation iter # 1 total cpu time : 97.7 secs av.it.: 6.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.145E-07 iter # 2 total cpu time : 106.5 secs av.it.: 11.0 thresh= 0.120E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.115E-08 iter # 3 total cpu time : 115.2 secs av.it.: 11.0 thresh= 0.339E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.664E-10 iter # 4 total cpu time : 123.9 secs av.it.: 11.0 thresh= 0.815E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.882E-13 iter # 5 total cpu time : 132.8 secs av.it.: 12.0 thresh= 0.297E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.457E-15 iter # 6 total cpu time : 141.0 secs av.it.: 11.7 thresh= 0.214E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.129E-16 End of electric fields calculation Dielectric constant in cartesian axis ( 1.071109519 0.000000000 0.000000000 ) ( 0.000000000 1.071109519 0.000000000 ) ( 0.000000000 0.000000000 1.071109519 ) Polarizability (a.u.)^3 polarizability (A^3) 19.10 0.00 0.00 2.8301 0.0000 0.0000 0.00 19.10 0.00 0.0000 2.8301 0.0000 0.00 0.00 19.10 0.0000 0.0000 2.8301 Effective charges (d Force / dE) in cartesian axis atom 1 H Ex ( 0.02304 -0.05754 -0.05754 ) Ey ( -0.05754 0.02304 -0.05754 ) Ez ( -0.05754 -0.05754 0.02304 ) atom 2 H Ex ( 0.02304 -0.05754 0.05754 ) Ey ( -0.05754 0.02304 0.05754 ) Ez ( 0.05754 0.05754 0.02304 ) atom 3 H Ex ( 0.02304 0.05754 0.05754 ) Ey ( 0.05754 0.02304 -0.05754 ) Ez ( 0.05754 -0.05754 0.02304 ) atom 4 H Ex ( 0.02304 0.05754 -0.05754 ) Ey ( 0.05754 0.02304 0.05754 ) Ez ( -0.05754 0.05754 0.02304 ) atom 5 C Ex ( 0.06402 0.00000 0.00000 ) Ey ( 0.00000 0.06402 0.00000 ) Ez ( 0.00000 0.00000 0.06402 ) Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 157.1 secs av.it.: 5.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.237E-08 iter # 2 total cpu time : 160.6 secs av.it.: 12.0 thresh= 0.486E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.875E-09 iter # 3 total cpu time : 164.1 secs av.it.: 10.0 thresh= 0.296E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.361E-10 iter # 4 total cpu time : 167.6 secs av.it.: 11.0 thresh= 0.601E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.241E-11 iter # 5 total cpu time : 171.1 secs av.it.: 11.0 thresh= 0.155E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.739E-13 iter # 6 total cpu time : 174.6 secs av.it.: 11.0 thresh= 0.272E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.230E-15 iter # 7 total cpu time : 178.1 secs av.it.: 11.0 thresh= 0.152E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.816E-17 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 182.7 secs av.it.: 5.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.237E-08 iter # 2 total cpu time : 186.2 secs av.it.: 12.0 thresh= 0.486E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.875E-09 iter # 3 total cpu time : 189.5 secs av.it.: 10.0 thresh= 0.296E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.361E-10 iter # 4 total cpu time : 193.0 secs av.it.: 11.0 thresh= 0.601E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.241E-11 iter # 5 total cpu time : 196.5 secs av.it.: 11.0 thresh= 0.155E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.738E-13 iter # 6 total cpu time : 200.0 secs av.it.: 11.0 thresh= 0.272E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.230E-15 iter # 7 total cpu time : 203.4 secs av.it.: 11.0 thresh= 0.152E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.815E-17 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 208.1 secs av.it.: 5.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.233E-08 iter # 2 total cpu time : 211.6 secs av.it.: 12.0 thresh= 0.483E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.836E-09 iter # 3 total cpu time : 215.0 secs av.it.: 10.0 thresh= 0.289E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.394E-10 iter # 4 total cpu time : 218.5 secs av.it.: 11.0 thresh= 0.628E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.232E-11 iter # 5 total cpu time : 222.1 secs av.it.: 11.0 thresh= 0.152E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.758E-13 iter # 6 total cpu time : 225.6 secs av.it.: 11.0 thresh= 0.275E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.132E-14 iter # 7 total cpu time : 229.0 secs av.it.: 10.0 thresh= 0.364E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.571E-17 End of self-consistent calculation Convergence has been achieved Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Dielectric constant in cartesian axis ( 1.07111 0.00000 0.00000 ) ( 0.00000 1.07111 0.00000 ) ( 0.00000 0.00000 1.07111 ) Polarizability (a.u.)^3 polarizability (A^3) 19.10 0.00 0.00 2.8301 0.0000 0.0000 0.00 19.10 0.00 0.0000 2.8301 0.0000 0.00 0.00 19.10 0.0000 0.0000 2.8301 Effective charges (d Force / dE) in cartesian axis atom 1 H Ex ( 0.02304 -0.05754 -0.05754 ) Ey ( -0.05754 0.02304 -0.05754 ) Ez ( -0.05754 -0.05754 0.02304 ) atom 2 H Ex ( 0.02304 -0.05754 0.05754 ) Ey ( -0.05754 0.02304 0.05754 ) Ez ( 0.05754 0.05754 0.02304 ) atom 3 H Ex ( 0.02304 0.05754 0.05754 ) Ey ( 0.05754 0.02304 -0.05754 ) Ez ( 0.05754 -0.05754 0.02304 ) atom 4 H Ex ( 0.02304 0.05754 -0.05754 ) Ey ( 0.05754 0.02304 0.05754 ) Ez ( -0.05754 0.05754 0.02304 ) atom 5 C Ex ( 0.06402 0.00000 0.00000 ) Ey ( 0.00000 0.06402 0.00000 ) Ez ( 0.00000 0.00000 0.06402 ) Effective charges (d P / du) in cartesian axis atom 1 H Px ( 0.02305 -0.05754 -0.05754 ) Py ( -0.05754 0.02305 -0.05754 ) Pz ( -0.05754 -0.05754 0.02305 ) atom 2 H Px ( 0.02305 -0.05754 0.05754 ) Py ( -0.05754 0.02305 0.05754 ) Pz ( 0.05754 0.05754 0.02305 ) atom 3 H Px ( 0.02305 0.05754 0.05754 ) Py ( 0.05754 0.02305 -0.05754 ) Pz ( 0.05754 -0.05754 0.02305 ) atom 4 H Px ( 0.02305 0.05754 -0.05754 ) Py ( 0.05754 0.02305 0.05754 ) Pz ( -0.05754 0.05754 0.02305 ) atom 5 C Px ( -0.09218 0.00000 0.00000 ) Py ( 0.00000 -0.09218 0.00000 ) Pz ( 0.00000 0.00000 -0.09218 ) Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** omega( 1) = -1.442567 [THz] = -48.119165 [cm-1] omega( 2) = -1.442121 [THz] = -48.104296 [cm-1] omega( 3) = -1.442110 [THz] = -48.103918 [cm-1] omega( 4) = -0.001088 [THz] = -0.036286 [cm-1] omega( 5) = -0.000460 [THz] = -0.015334 [cm-1] omega( 6) = -0.000456 [THz] = -0.015209 [cm-1] omega( 7) = 36.776171 [THz] = 1226.729180 [cm-1] omega( 8) = 36.776173 [THz] = 1226.729224 [cm-1] omega( 9) = 36.776179 [THz] = 1226.729435 [cm-1] omega(10) = 43.739632 [THz] = 1459.006766 [cm-1] omega(11) = 43.739691 [THz] = 1459.008726 [cm-1] omega(12) = 89.297502 [THz] = 2978.663851 [cm-1] omega(13) = 93.004484 [THz] = 3102.316274 [cm-1] omega(14) = 93.004484 [THz] = 3102.316278 [cm-1] omega(15) = 93.004495 [THz] = 3102.316647 [cm-1] ************************************************************************** Mode symmetry, T_d (-43m) point group: omega( 7 - 9) = 1226.7 [cm-1] --> T_2 G_15 P_4 I+R omega( 10 - 11) = 1459.0 [cm-1] --> E G_12 P_3 R omega( 12 - 12) = 2978.7 [cm-1] --> A_1 G_1 P_1 R omega( 13 - 15) = 3102.3 [cm-1] --> T_2 G_15 P_4 I+R ************************************************************************** PWSCF : 227.03s CPU Called by init_run: Called by electrons: v_of_rho : 0.23s CPU newd : 0.83s CPU Called by c_bands: init_us_2 : 0.23s CPU ( 43 calls, 0.005 s avg) Called by *egterg: s_psi : 1.50s CPU ( 1079 calls, 0.001 s avg) Called by h_psi: add_vuspsi : 0.87s CPU ( 517 calls, 0.002 s avg) General routines calbec : 2.10s CPU ( 1594 calls, 0.001 s avg) cft3s : 53.20s CPU ( 5288 calls, 0.010 s avg) interpolate : 0.09s CPU davcio : 0.01s CPU ( 591 calls, 0.000 s avg) Parallel routines PAW routines PAW_pot : 0.01s CPU PAW_symme : 0.00s CPU PHONON : 3m50.71s CPU time, 4m34.31s wall time INITIALIZATION: phq_setup : 0.24s CPU phq_init : 58.45s CPU phq_init : 58.45s CPU set_drhoc : 32.18s CPU ( 3 calls, 10.726 s avg) init_vloc : 0.09s CPU ( 2 calls, 0.044 s avg) init_us_1 : 0.97s CPU newd : 0.83s CPU dvanqq : 22.54s CPU drho : 15.87s CPU cmpt_qdipol : 0.00s CPU DIELECTRIC CONSTANT AND EFFECTIVE CHARGES: solve_e : 55.12s CPU dielec : 0.00s CPU zstar_eu : 13.07s CPU DYNAMICAL MATRIX: dynmat0 : 23.55s CPU phqscf : 76.57s CPU dynmatrix : 0.00s CPU phqscf : 76.57s CPU solve_linter : 75.89s CPU ( 3 calls, 25.295 s avg) drhodv : 0.46s CPU ( 3 calls, 0.153 s avg) add_zstar_ue : 0.02s CPU ( 3 calls, 0.006 s avg) add_zstar_us : 0.17s CPU ( 3 calls, 0.058 s avg) dynmat0 : 23.55s CPU dynmat_us : 0.86s CPU d2ionq : 0.81s CPU dynmatcc : 21.88s CPU dynmat_us : 0.86s CPU addusdynmat : 0.00s CPU phqscf : 76.57s CPU solve_linter : 75.89s CPU ( 3 calls, 25.295 s avg) solve_linter : 75.89s CPU ( 3 calls, 25.295 s avg) dvqpsi_us : 0.90s CPU ( 18 calls, 0.050 s avg) ortho : 0.08s CPU ( 21 calls, 0.004 s avg) cgsolve : 36.69s CPU ( 42 calls, 0.874 s avg) incdrhoscf : 1.82s CPU ( 42 calls, 0.043 s avg) addusddens : 33.31s CPU ( 36 calls, 0.925 s avg) vpsifft : 0.69s CPU ( 18 calls, 0.038 s avg) dv_of_drho : 13.23s CPU ( 42 calls, 0.315 s avg) mix_pot : 4.93s CPU ( 27 calls, 0.183 s avg) newdq : 30.86s CPU ( 27 calls, 1.143 s avg) adddvscf : 0.05s CPU ( 33 calls, 0.002 s avg) drhodvus : 0.30s CPU ( 3 calls, 0.101 s avg) dvqpsi_us : 0.90s CPU ( 18 calls, 0.050 s avg) dvqpsi_us_on : 0.04s CPU ( 18 calls, 0.002 s avg) cgsolve : 36.69s CPU ( 42 calls, 0.874 s avg) ch_psi : 36.05s CPU ( 517 calls, 0.070 s avg) ch_psi : 36.05s CPU ( 517 calls, 0.070 s avg) h_psiq : 33.75s CPU ( 517 calls, 0.065 s avg) last : 2.14s CPU ( 517 calls, 0.004 s avg) h_psiq : 33.75s CPU ( 517 calls, 0.065 s avg) firstfft : 21.82s CPU ( 1932 calls, 0.011 s avg) secondfft : 8.02s CPU ( 1932 calls, 0.004 s avg) add_vuspsi : 0.87s CPU ( 517 calls, 0.002 s avg) incdrhoscf : 1.82s CPU ( 42 calls, 0.043 s avg) addusdbec : 0.10s CPU ( 57 calls, 0.002 s avg) drhodvus : 0.30s CPU ( 3 calls, 0.101 s avg) General routines calbec : 2.10s CPU ( 1594 calls, 0.001 s avg) cft3s : 53.20s CPU ( 5288 calls, 0.010 s avg) cinterpolate : 8.63s CPU ( 96 calls, 0.090 s avg) davcio : 0.01s CPU ( 591 calls, 0.000 s avg) write_rec : 0.32s CPU ( 30 calls, 0.011 s avg) PHonon/examples/example08/reference/Cu.phG_pbe.out0000644000700200004540000002423412053145633021307 0ustar marsamoscm Program PHONON v.4.1a starts ... Today is 10Jul2009 at 17:18:47 Parallel version (MPI) Number of processors in use: 1 Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 45 npp = 45 ncplane = 2025 Planes per process (smooth): nr3s= 18 npps= 18 ncplanes= 324 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 45 1159 25821 18 199 1837 73 411 bravais-lattice index = 2 lattice parameter (a_0) = 6.9000 a.u. unit-cell volume = 82.1273 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 30.0000 Ry charge density cut-off = 700.0000 Ry convergence threshold = 1.0E-14 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PW PBX PBC (1434) celldm(1)= 6.90000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Cu 63.5460 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 49 Sym.Ops. (with q -> -q+G ) G cutoff = 844.1828 ( 25821 G-vectors) FFT grid: ( 45, 45, 45) G cutoff = 144.7170 ( 1837 G-vectors) smooth grid: ( 18, 18, 18) number of k points= 10 gaussian broad. (Ry)= 0.0100 ngauss = 1 cart. coord. in units 2pi/a_0 k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0625000 k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.1875000 k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.1875000 k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.1875000 k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.1875000 k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.3750000 k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.3750000 k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.1875000 k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0625000 k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.1875000 PseudoPot. # 1 for Cu read from file Cu.pbe-paw_kj.UPF Pseudo is Projector augmented-wave + core cor, Zval = 11.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Shape of augmentation charge: BESSEL Using radial grid of 1199 points, 6 beta functions with: l(1) = 2 l(2) = 2 l(3) = 0 l(4) = 0 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients Atomic displacements: There are 1 irreducible representations Representation 1 3 modes -T_1u G_15 G_4- To be done PHONON : 6.51s CPU time, 6.59s wall time Alpha used in Ewald sum = 2.8000 Representation # 1 modes # 1 2 3 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.8616E-26 0.3135E-37 Pert. # 2: Fermi energy shift (Ry) = 0.3662E-25 -0.7562E-36 Pert. # 3: Fermi energy shift (Ry) = -0.1723E-25 0.3135E-37 iter # 1 total cpu time : 18.1 secs av.it.: 5.4 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.939E-06 Pert. # 1: Fermi energy shift (Ry) = 0.5170E-25 -0.4898E-39 Pert. # 2: Fermi energy shift (Ry) = 0.5816E-25 0.6122E-40 Pert. # 3: Fermi energy shift (Ry) = 0.2585E-25 -0.1469E-38 iter # 2 total cpu time : 27.4 secs av.it.: 10.1 thresh= 0.969E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.295E-07 Pert. # 1: Fermi energy shift (Ry) = 0.2585E-25 0.7653E-41 Pert. # 2: Fermi energy shift (Ry) = -0.4954E-25 -0.1234E-39 Pert. # 3: Fermi energy shift (Ry) = 0.2585E-25 0.6888E-40 iter # 3 total cpu time : 36.8 secs av.it.: 9.9 thresh= 0.172E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.249E-08 Pert. # 1: Fermi energy shift (Ry) = -0.1723E-25 -0.3061E-40 Pert. # 2: Fermi energy shift (Ry) = 0.6678E-25 0.2296E-40 Pert. # 3: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 4 total cpu time : 46.0 secs av.it.: 7.9 thresh= 0.499E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.442E-12 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.6122E-40 Pert. # 2: Fermi energy shift (Ry) = 0.2585E-25 -0.3214E-39 Pert. # 3: Fermi energy shift (Ry) = 0.0000E+00 0.1224E-39 iter # 5 total cpu time : 55.2 secs av.it.: 9.1 thresh= 0.665E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.583E-14 End of self-consistent calculation Convergence has been achieved Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** omega( 1) = 0.410606 [THz] = 13.696423 [cm-1] omega( 2) = 0.410606 [THz] = 13.696423 [cm-1] omega( 3) = 0.410606 [THz] = 13.696423 [cm-1] ************************************************************************** Mode symmetry, O_h (m-3m) point group: omega( 1 - 3) = 13.7 [cm-1] --> T_1u G_15 G_4- I ************************************************************************** PWSCF : 52.28s CPU Called by init_run: Called by electrons: v_of_rho : 0.14s CPU newd : 0.14s CPU Called by c_bands: init_us_2 : 0.02s CPU ( 100 calls, 0.000 s avg) Called by *egterg: s_psi : 0.15s CPU ( 3352 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.08s CPU ( 1601 calls, 0.000 s avg) General routines calbec : 0.21s CPU ( 3762 calls, 0.000 s avg) cft3s : 6.25s CPU ( 19635 calls, 0.000 s avg) interpolate : 0.01s CPU davcio : 0.00s CPU ( 657 calls, 0.000 s avg) Parallel routines PAW routines PAW_pot : 0.38s CPU PHONON : 55.58s CPU time, 56.56s wall time INITIALIZATION: phq_setup : 0.36s CPU phq_init : 2.84s CPU phq_init : 2.84s CPU set_drhoc : 3.49s CPU ( 3 calls, 1.164 s avg) init_vloc : 0.01s CPU init_us_1 : 1.48s CPU newd : 0.14s CPU dvanqq : 0.75s CPU drho : 0.43s CPU DYNAMICAL MATRIX: dynmat0 : 2.50s CPU phqscf : 46.57s CPU dynmatrix : 0.00s CPU phqscf : 46.57s CPU solve_linter : 46.55s CPU drhodv : 0.02s CPU dynmat0 : 2.50s CPU dynmat_us : 0.02s CPU d2ionq : 0.01s CPU dynmatcc : 2.47s CPU dynmat_us : 0.02s CPU addusdynmat : 0.00s CPU phqscf : 46.57s CPU solve_linter : 46.55s CPU solve_linter : 46.55s CPU dvqpsi_us : 0.18s CPU ( 30 calls, 0.006 s avg) ortho : 0.03s CPU ( 150 calls, 0.000 s avg) cgsolve : 5.34s CPU ( 150 calls, 0.036 s avg) incdrhoscf : 0.41s CPU ( 150 calls, 0.003 s avg) addusddens : 1.30s CPU ( 6 calls, 0.217 s avg) vpsifft : 0.33s CPU ( 120 calls, 0.003 s avg) dv_of_drho : 1.67s CPU ( 15 calls, 0.112 s avg) mix_pot : 0.18s CPU ( 5 calls, 0.035 s avg) ef_shift : 0.19s CPU ( 6 calls, 0.032 s avg) localdos : 0.17s CPU psymdvscf : 2.75s CPU ( 5 calls, 0.551 s avg) newdq : 2.10s CPU ( 5 calls, 0.420 s avg) adddvscf : 0.01s CPU ( 120 calls, 0.000 s avg) drhodvus : 0.01s CPU dvqpsi_us : 0.18s CPU ( 30 calls, 0.006 s avg) dvqpsi_us_on : 0.03s CPU ( 30 calls, 0.001 s avg) cgsolve : 5.34s CPU ( 150 calls, 0.036 s avg) ch_psi : 5.30s CPU ( 1601 calls, 0.003 s avg) ch_psi : 5.30s CPU ( 1601 calls, 0.003 s avg) h_psiq : 5.06s CPU ( 1601 calls, 0.003 s avg) last : 0.22s CPU ( 1601 calls, 0.000 s avg) h_psiq : 5.06s CPU ( 1601 calls, 0.003 s avg) firstfft : 2.80s CPU ( 7609 calls, 0.000 s avg) secondfft : 1.86s CPU ( 7609 calls, 0.000 s avg) add_vuspsi : 0.08s CPU ( 1601 calls, 0.000 s avg) incdrhoscf : 0.41s CPU ( 150 calls, 0.003 s avg) addusdbec : 0.02s CPU ( 180 calls, 0.000 s avg) drhodvus : 0.01s CPU General routines calbec : 0.21s CPU ( 3762 calls, 0.000 s avg) cft3s : 6.25s CPU ( 19635 calls, 0.000 s avg) cinterpolate : 0.23s CPU ( 34 calls, 0.007 s avg) davcio : 0.00s CPU ( 657 calls, 0.000 s avg) write_rec : 0.02s CPU ( 6 calls, 0.004 s avg) PHonon/examples/example08/reference/Cu.scf_pbe.out0000644000700200004540000003565312053145633021353 0ustar marsamoscm Program PWSCF v.4.1a starts ... Today is 10Jul2009 at 17:18:21 Parallel version (MPI) Number of processors in use: 1 For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW Current dimensions of program pwscf are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Waiting for input... Subspace diagonalization in iterative solution of the eigenvalue problem: Too few procs for parallel algorithm we need at least 4 procs per pool a serial algorithm will be used Planes per process (thick) : nr3 = 45 npp = 45 ncplane = 2025 Planes per process (smooth): nr3s= 18 npps= 18 ncplanes= 324 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 45 1159 25821 18 199 1837 73 411 bravais-lattice index = 2 lattice parameter (a_0) = 6.9000 a.u. unit-cell volume = 82.1273 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 11.00 number of Kohn-Sham states= 10 kinetic-energy cutoff = 30.0000 Ry charge density cutoff = 700.0000 Ry convergence threshold = 1.0E-09 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBX PBC (1434) celldm(1)= 6.900000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Cu read from file Cu.pbe-paw_kj.UPF Pseudo is Projector augmented-wave + core cor, Zval = 11.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Shape of augmentation charge: BESSEL Using radial grid of 1199 points, 6 beta functions with: l(1) = 2 l(2) = 2 l(3) = 0 l(4) = 0 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cu 11.00 63.54600 Cu( 1.00) 48 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 Cu tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 10 gaussian broad. (Ry)= 0.0100 ngauss = 1 cart. coord. in units 2pi/a_0 k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0625000 k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.1875000 k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.1875000 k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.1875000 k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.1875000 k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.3750000 k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.3750000 k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.1875000 k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0625000 k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.1875000 G cutoff = 844.1828 ( 25821 G-vectors) FFT grid: ( 45, 45, 45) G cutoff = 144.7170 ( 1837 G-vectors) smooth grid: ( 18, 18, 18) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 233, 10) NL pseudopotentials 0.06 Mb ( 233, 18) Each V/rho on FFT grid 1.39 Mb ( 91125) Each G-vector array 0.20 Mb ( 25821) G-vector shells 0.00 Mb ( 285) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.14 Mb ( 233, 40) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.00 Mb ( 18, 10) Arrays for rho mixing 11.12 Mb ( 91125, 8) Initial potential from superposition of free atoms starting charge 10.99972, renormalised to 11.00000 Starting wfc are 9 atomic + 1 random wfc Checking if some PAW data can be deallocated... total cpu time spent up to now is 3.09 secs per-process dynamical memory: 26.8 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 total cpu time spent up to now is 4.34 secs total energy = -213.07190384 Ry Harris-Foulkes estimate = -213.24109030 Ry estimated scf accuracy < 0.31666403 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-03, avg # of iterations = 3.0 total cpu time spent up to now is 5.52 secs total energy = -213.12755233 Ry Harris-Foulkes estimate = -213.34856877 Ry estimated scf accuracy < 0.85449469 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-03, avg # of iterations = 1.0 total cpu time spent up to now is 6.64 secs total energy = -213.18324844 Ry Harris-Foulkes estimate = -213.19414493 Ry estimated scf accuracy < 0.02713982 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-04, avg # of iterations = 3.0 total cpu time spent up to now is 7.86 secs total energy = -213.19509427 Ry Harris-Foulkes estimate = -213.20749675 Ry estimated scf accuracy < 0.05929288 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-04, avg # of iterations = 1.0 total cpu time spent up to now is 9.06 secs total energy = -213.19991419 Ry Harris-Foulkes estimate = -213.19968305 Ry estimated scf accuracy < 0.00142240 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-05, avg # of iterations = 3.0 total cpu time spent up to now is 10.35 secs total energy = -213.19982546 Ry Harris-Foulkes estimate = -213.20032508 Ry estimated scf accuracy < 0.00217680 Ry iteration # 7 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-05, avg # of iterations = 1.5 total cpu time spent up to now is 11.57 secs total energy = -213.20020928 Ry Harris-Foulkes estimate = -213.20027113 Ry estimated scf accuracy < 0.00105076 Ry iteration # 8 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.55E-06, avg # of iterations = 1.0 total cpu time spent up to now is 12.85 secs total energy = -213.20020537 Ry Harris-Foulkes estimate = -213.20023866 Ry estimated scf accuracy < 0.00072370 Ry iteration # 9 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.58E-06, avg # of iterations = 1.0 total cpu time spent up to now is 14.12 secs total energy = -213.20006860 Ry Harris-Foulkes estimate = -213.20021264 Ry estimated scf accuracy < 0.00058095 Ry iteration # 10 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-06, avg # of iterations = 1.0 total cpu time spent up to now is 15.39 secs total energy = -213.20013378 Ry Harris-Foulkes estimate = -213.20013552 Ry estimated scf accuracy < 0.00000827 Ry iteration # 11 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.52E-08, avg # of iterations = 3.0 total cpu time spent up to now is 16.72 secs total energy = -213.20013773 Ry Harris-Foulkes estimate = -213.20013833 Ry estimated scf accuracy < 0.00000227 Ry iteration # 12 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-08, avg # of iterations = 1.2 total cpu time spent up to now is 18.00 secs total energy = -213.20013799 Ry Harris-Foulkes estimate = -213.20013797 Ry estimated scf accuracy < 0.00000031 Ry iteration # 13 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-09, avg # of iterations = 1.0 total cpu time spent up to now is 19.28 secs total energy = -213.20013801 Ry Harris-Foulkes estimate = -213.20013803 Ry estimated scf accuracy < 0.00000049 Ry iteration # 14 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-09, avg # of iterations = 1.7 total cpu time spent up to now is 20.56 secs total energy = -213.20013808 Ry Harris-Foulkes estimate = -213.20013808 Ry estimated scf accuracy < 0.00000003 Ry iteration # 15 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-10, avg # of iterations = 2.0 total cpu time spent up to now is 21.87 secs total energy = -213.20013808 Ry Harris-Foulkes estimate = -213.20013810 Ry estimated scf accuracy < 0.00000016 Ry iteration # 16 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-10, avg # of iterations = 1.0 total cpu time spent up to now is 23.14 secs total energy = -213.20013807 Ry Harris-Foulkes estimate = -213.20013809 Ry estimated scf accuracy < 0.00000007 Ry iteration # 17 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-10, avg # of iterations = 1.7 total cpu time spent up to now is 24.22 secs End of self-consistent calculation k =-0.1250 0.1250 0.1250 ( 232 PWs) bands (ev): 6.2863 11.9339 12.1262 12.1263 12.7975 12.7982 34.3367 39.1703 39.3025 39.3026 k =-0.3750 0.3750-0.1250 ( 223 PWs) bands (ev): 8.8898 11.6660 12.0807 12.3067 12.7743 13.4616 26.1039 31.5675 39.0864 39.3212 k = 0.3750-0.3750 0.6250 ( 233 PWs) bands (ev): 10.3025 11.8158 12.1837 12.3551 13.3876 15.0807 19.3766 32.7507 34.3624 36.2410 k = 0.1250-0.1250 0.3750 ( 228 PWs) bands (ev): 7.6808 11.6360 12.2392 12.3465 12.7126 13.0208 30.2044 34.6733 36.6897 38.7710 k =-0.1250 0.6250 0.1250 ( 226 PWs) bands (ev): 9.7852 11.1804 12.2110 12.7624 13.3046 13.5633 27.0522 30.4200 30.9706 35.1861 k = 0.6250-0.1250 0.8750 ( 227 PWs) bands (ev): 10.9355 11.1871 11.9371 12.8529 13.4025 18.2982 21.3887 24.8574 27.0722 39.0243 k = 0.3750 0.1250 0.6250 ( 230 PWs) bands (ev): 10.4599 11.4775 11.7774 12.5620 13.1551 14.8063 23.0590 28.5936 31.5998 39.3530 k =-0.1250-0.8750 0.1250 ( 228 PWs) bands (ev): 10.4358 10.8614 12.9025 13.1650 13.4572 16.2551 23.8403 25.2562 28.8556 34.6223 k =-0.3750 0.3750 0.3750 ( 232 PWs) bands (ev): 9.5749 12.0703 12.0707 12.4028 13.2208 13.2211 21.8656 37.2262 37.2262 37.4306 k = 0.3750-0.3750 1.1250 ( 230 PWs) bands (ev): 10.9171 11.4100 11.8900 12.5565 13.1998 17.0794 20.2250 26.0860 32.7242 35.9660 the Fermi energy is 14.8686 ev ! total energy = -213.20013808 Ry Harris-Foulkes estimate = -213.20013808 Ry estimated scf accuracy < 3.6E-10 Ry total all-electron energy = -3309.957156 Ry The total energy is the sum of the following terms: one-electron contribution = -31.86170363 Ry hartree contribution = 15.00696294 Ry xc contribution = -19.53713982 Ry ewald contribution = -80.40120449 Ry one-center paw contrib. = -96.40689343 Ry smearing contrib. (-TS) = -0.00015966 Ry convergence has been achieved in 17 iterations Writing output data file Cu.save PWSCF : 24.39s CPU time, 25.60s wall time init_run : 2.48s CPU electrons : 21.13s CPU Called by init_run: wfcinit : 0.07s CPU potinit : 0.60s CPU Called by electrons: c_bands : 3.14s CPU ( 17 calls, 0.185 s avg) sum_band : 3.48s CPU ( 17 calls, 0.205 s avg) v_of_rho : 2.52s CPU ( 18 calls, 0.140 s avg) newd : 2.55s CPU ( 18 calls, 0.141 s avg) mix_rho : 2.07s CPU ( 17 calls, 0.122 s avg) Called by c_bands: init_us_2 : 0.06s CPU ( 350 calls, 0.000 s avg) cegterg : 3.02s CPU ( 170 calls, 0.018 s avg) Called by *egterg: h_psi : 2.68s CPU ( 497 calls, 0.005 s avg) s_psi : 0.04s CPU ( 497 calls, 0.000 s avg) g_psi : 0.02s CPU ( 317 calls, 0.000 s avg) cdiaghg : 0.17s CPU ( 487 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.04s CPU ( 497 calls, 0.000 s avg) General routines calbec : 0.06s CPU ( 667 calls, 0.000 s avg) cft3s : 3.74s CPU ( 10038 calls, 0.000 s avg) interpolate : 0.25s CPU ( 35 calls, 0.007 s avg) davcio : 0.00s CPU ( 520 calls, 0.000 s avg) Parallel routines PAW routines PAW_pot : 7.71s CPU ( 18 calls, 0.429 s avg) PAW_ddot : 1.85s CPU ( 481 calls, 0.004 s avg) PAW_symme : 0.02s CPU ( 18 calls, 0.001 s avg) PHonon/examples/example08/reference/ch4.scf.out0000644000700200004540000004473512053145633020635 0ustar marsamoscm Program PWSCF v.4.1a starts ... Today is 10Jul2009 at 17:19:43 Parallel version (MPI) Number of processors in use: 1 For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW Current dimensions of program pwscf are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Waiting for input... Subspace diagonalization in iterative solution of the eigenvalue problem: Too few procs for parallel algorithm we need at least 4 procs per pool a serial algorithm will be used Planes per process (thick) : nr3 = 90 npp = 90 ncplane = 8100 Planes per process (smooth): nr3s= 48 npps= 48 ncplanes= 2304 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 90 5385 296459 48 1789 57051 437 7123 bravais-lattice index = 1 lattice parameter (a_0) = 15.0000 a.u. unit-cell volume = 3375.0000 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 25.0000 Ry charge density cutoff = 300.0000 Ry convergence threshold = 1.0E-10 mixing beta = 0.5000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 15.000000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for H read from file H.lda-paw_kj.UPF Pseudo is Projector augmented-wave, Zval = 1.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Shape of augmentation charge: PSQ Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file C.lda-paw_kj.UPF Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Shape of augmentation charge: BESSEL Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential H 1.00 1.00000 H( 1.00) C 4.00 12.00000 C( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 H tau( 1) = ( 0.0807289 0.0807289 0.0807289 ) 2 H tau( 2) = ( -0.0807289 -0.0807289 0.0807289 ) 3 H tau( 3) = ( 0.0807289 -0.0807289 -0.0807289 ) 4 H tau( 4) = ( -0.0807289 0.0807289 -0.0807289 ) 5 C tau( 5) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 1 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 G cutoff = 1709.7950 ( 296459 G-vectors) FFT grid: ( 90, 90, 90) G cutoff = 569.9317 ( 57051 G-vectors) smooth grid: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.43 Mb ( 7123, 4) NL pseudopotentials 1.74 Mb ( 7123, 16) Each V/rho on FFT grid 11.12 Mb ( 729000) Each G-vector array 2.26 Mb ( 296459) G-vector shells 0.01 Mb ( 1428) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.74 Mb ( 7123, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 16, 4) Arrays for rho mixing 88.99 Mb ( 729000, 8) Initial potential from superposition of free atoms starting charge 7.99992, renormalised to 8.00000 negative rho (up, down): 0.442E-04 0.000E+00 Starting wfc are 20 atomic wfcs Checking if some PAW data can be deallocated... total cpu time spent up to now is 3.90 secs per-process dynamical memory: 111.3 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 0.331E-05 0.000E+00 total cpu time spent up to now is 6.58 secs total energy = -22.27010695 Ry Harris-Foulkes estimate = -22.67867997 Ry estimated scf accuracy < 0.69413155 Ry iteration # 2 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 8.68E-03, avg # of iterations = 2.0 negative rho (up, down): 0.470E-04 0.000E+00 total cpu time spent up to now is 9.20 secs total energy = -22.41132687 Ry Harris-Foulkes estimate = -22.43170789 Ry estimated scf accuracy < 0.04919674 Ry iteration # 3 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 6.15E-04, avg # of iterations = 2.0 negative rho (up, down): 0.192E-02 0.000E+00 total cpu time spent up to now is 11.83 secs total energy = -22.41101936 Ry Harris-Foulkes estimate = -22.41717351 Ry estimated scf accuracy < 0.01309218 Ry iteration # 4 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.64E-04, avg # of iterations = 2.0 negative rho (up, down): 0.396E-03 0.000E+00 total cpu time spent up to now is 14.49 secs total energy = -22.41204229 Ry Harris-Foulkes estimate = -22.41436974 Ry estimated scf accuracy < 0.00522246 Ry iteration # 5 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 6.53E-05, avg # of iterations = 1.0 negative rho (up, down): 0.217E-03 0.000E+00 total cpu time spent up to now is 17.07 secs total energy = -22.41224514 Ry Harris-Foulkes estimate = -22.41238372 Ry estimated scf accuracy < 0.00050705 Ry iteration # 6 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 6.34E-06, avg # of iterations = 2.0 negative rho (up, down): 0.961E-04 0.000E+00 total cpu time spent up to now is 19.81 secs total energy = -22.41231865 Ry Harris-Foulkes estimate = -22.41234376 Ry estimated scf accuracy < 0.00006880 Ry iteration # 7 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 8.60E-07, avg # of iterations = 2.0 negative rho (up, down): 0.485E-04 0.000E+00 total cpu time spent up to now is 22.58 secs total energy = -22.41233270 Ry Harris-Foulkes estimate = -22.41233424 Ry estimated scf accuracy < 0.00000935 Ry iteration # 8 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.17E-07, avg # of iterations = 1.0 negative rho (up, down): 0.376E-04 0.000E+00 total cpu time spent up to now is 25.36 secs total energy = -22.41233192 Ry Harris-Foulkes estimate = -22.41233319 Ry estimated scf accuracy < 0.00000976 Ry iteration # 9 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.17E-07, avg # of iterations = 1.0 negative rho (up, down): 0.352E-04 0.000E+00 total cpu time spent up to now is 28.12 secs total energy = -22.41232987 Ry Harris-Foulkes estimate = -22.41233200 Ry estimated scf accuracy < 0.00000738 Ry iteration # 10 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 9.22E-08, avg # of iterations = 1.0 negative rho (up, down): 0.350E-04 0.000E+00 total cpu time spent up to now is 30.86 secs total energy = -22.41233011 Ry Harris-Foulkes estimate = -22.41233023 Ry estimated scf accuracy < 0.00000232 Ry iteration # 11 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.90E-08, avg # of iterations = 1.0 negative rho (up, down): 0.351E-04 0.000E+00 total cpu time spent up to now is 33.63 secs total energy = -22.41233025 Ry Harris-Foulkes estimate = -22.41233019 Ry estimated scf accuracy < 0.00000196 Ry iteration # 12 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.46E-08, avg # of iterations = 1.0 negative rho (up, down): 0.351E-04 0.000E+00 total cpu time spent up to now is 36.36 secs total energy = -22.41233070 Ry Harris-Foulkes estimate = -22.41233027 Ry estimated scf accuracy < 0.00000170 Ry iteration # 13 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.13E-08, avg # of iterations = 2.0 negative rho (up, down): 0.351E-04 0.000E+00 total cpu time spent up to now is 39.17 secs total energy = -22.41233180 Ry Harris-Foulkes estimate = -22.41233100 Ry estimated scf accuracy < 0.00000011 Ry iteration # 14 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.40E-09, avg # of iterations = 4.0 negative rho (up, down): 0.353E-04 0.000E+00 total cpu time spent up to now is 42.13 secs total energy = -22.41233127 Ry Harris-Foulkes estimate = -22.41233288 Ry estimated scf accuracy < 0.00000515 Ry iteration # 15 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.40E-09, avg # of iterations = 3.0 negative rho (up, down): 0.353E-04 0.000E+00 total cpu time spent up to now is 45.00 secs total energy = -22.41233145 Ry Harris-Foulkes estimate = -22.41233147 Ry estimated scf accuracy < 0.00000153 Ry iteration # 16 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.40E-09, avg # of iterations = 1.0 negative rho (up, down): 0.354E-04 0.000E+00 total cpu time spent up to now is 47.73 secs total energy = -22.41233093 Ry Harris-Foulkes estimate = -22.41233145 Ry estimated scf accuracy < 0.00000149 Ry iteration # 17 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.40E-09, avg # of iterations = 3.0 negative rho (up, down): 0.353E-04 0.000E+00 total cpu time spent up to now is 50.63 secs total energy = -22.41233096 Ry Harris-Foulkes estimate = -22.41233105 Ry estimated scf accuracy < 0.00000020 Ry iteration # 18 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.40E-09, avg # of iterations = 2.0 negative rho (up, down): 0.353E-04 0.000E+00 total cpu time spent up to now is 53.45 secs total energy = -22.41233098 Ry Harris-Foulkes estimate = -22.41233099 Ry estimated scf accuracy < 6.5E-09 Ry iteration # 19 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 8.08E-11, avg # of iterations = 2.0 negative rho (up, down): 0.353E-04 0.000E+00 total cpu time spent up to now is 56.21 secs total energy = -22.41233099 Ry Harris-Foulkes estimate = -22.41233099 Ry estimated scf accuracy < 1.0E-09 Ry iteration # 20 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.29E-11, avg # of iterations = 3.0 negative rho (up, down): 0.353E-04 0.000E+00 total cpu time spent up to now is 59.02 secs total energy = -22.41233098 Ry Harris-Foulkes estimate = -22.41233099 Ry estimated scf accuracy < 0.00000002 Ry iteration # 21 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.29E-11, avg # of iterations = 3.0 negative rho (up, down): 0.353E-04 0.000E+00 total cpu time spent up to now is 61.81 secs total energy = -22.41233099 Ry Harris-Foulkes estimate = -22.41233099 Ry estimated scf accuracy < 2.3E-09 Ry iteration # 22 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.29E-11, avg # of iterations = 1.0 negative rho (up, down): 0.353E-04 0.000E+00 total cpu time spent up to now is 64.46 secs total energy = -22.41233099 Ry Harris-Foulkes estimate = -22.41233099 Ry estimated scf accuracy < 1.8E-09 Ry iteration # 23 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.29E-11, avg # of iterations = 1.0 negative rho (up, down): 0.353E-04 0.000E+00 total cpu time spent up to now is 67.13 secs total energy = -22.41233099 Ry Harris-Foulkes estimate = -22.41233099 Ry estimated scf accuracy < 7.7E-10 Ry iteration # 24 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 9.64E-12, avg # of iterations = 1.0 negative rho (up, down): 0.353E-04 0.000E+00 total cpu time spent up to now is 69.81 secs total energy = -22.41233099 Ry Harris-Foulkes estimate = -22.41233099 Ry estimated scf accuracy < 2.6E-10 Ry iteration # 25 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.21E-12, avg # of iterations = 1.0 negative rho (up, down): 0.353E-04 0.000E+00 total cpu time spent up to now is 72.46 secs total energy = -22.41233099 Ry Harris-Foulkes estimate = -22.41233099 Ry estimated scf accuracy < 1.1E-10 Ry iteration # 26 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.42E-12, avg # of iterations = 2.0 negative rho (up, down): 0.353E-04 0.000E+00 total cpu time spent up to now is 74.86 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7123 PWs) bands (ev): -16.5442 -9.0385 -9.0385 -9.0385 ! total energy = -22.41233099 Ry Harris-Foulkes estimate = -22.41233099 Ry estimated scf accuracy < 3.2E-11 Ry total all-electron energy = -80.191829 Ry The total energy is the sum of the following terms: one-electron contribution = -34.74291098 Ry hartree contribution = 18.30925052 Ry xc contribution = -6.77521454 Ry ewald contribution = 6.82606319 Ry one-center paw contrib. = -6.02951917 Ry convergence has been achieved in 26 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.353E-04 0.000E+00 atom 1 type 1 force = 0.00003994 0.00003994 0.00003994 atom 2 type 1 force = -0.00003994 -0.00003994 0.00003994 atom 3 type 1 force = 0.00003994 -0.00003994 -0.00003994 atom 4 type 1 force = -0.00003994 0.00003994 -0.00003994 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000138 Total SCF correction = 0.000003 Writing output data file ch4.save PWSCF : 1m17.17s CPU time, 1m26.56s wall time init_run : 3.47s CPU electrons : 70.96s CPU forces : 2.11s CPU Called by init_run: wfcinit : 0.35s CPU potinit : 0.59s CPU Called by electrons: c_bands : 5.53s CPU ( 26 calls, 0.213 s avg) sum_band : 26.68s CPU ( 26 calls, 1.026 s avg) v_of_rho : 6.00s CPU ( 27 calls, 0.222 s avg) newd : 20.36s CPU ( 27 calls, 0.754 s avg) mix_rho : 7.44s CPU ( 26 calls, 0.286 s avg) Called by c_bands: init_us_2 : 0.30s CPU ( 53 calls, 0.006 s avg) cegterg : 5.28s CPU ( 26 calls, 0.203 s avg) Called by *egterg: h_psi : 5.09s CPU ( 74 calls, 0.069 s avg) s_psi : 0.09s CPU ( 74 calls, 0.001 s avg) g_psi : 0.07s CPU ( 47 calls, 0.002 s avg) cdiaghg : 0.01s CPU ( 73 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.10s CPU ( 74 calls, 0.001 s avg) General routines calbec : 0.18s CPU ( 101 calls, 0.002 s avg) cft3s : 19.12s CPU ( 978 calls, 0.020 s avg) interpolate : 4.77s CPU ( 53 calls, 0.090 s avg) davcio : 0.00s CPU ( 26 calls, 0.000 s avg) Parallel routines PAW routines PAW_pot : 0.57s CPU ( 27 calls, 0.021 s avg) PAW_ddot : 1.54s CPU ( 886 calls, 0.002 s avg) PAW_symme : 0.00s CPU ( 27 calls, 0.000 s avg) PHonon/examples/example08/reference/c.phG.out0000644000700200004540000003246112053145633020335 0ustar marsamoscm Program PHONON v.4.1a starts ... Today is 10Jul2009 at 17:17:43 Parallel version (MPI) Number of processors in use: 1 Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 32 npp = 32 ncplane = 1024 Planes per process (smooth): nr3s= 15 npps= 15 ncplanes= 225 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 32 463 6567 15 163 1411 61 331 Check: negative/imaginary core charge= -0.000005 0.000000 bravais-lattice index = 2 lattice parameter (a_0) = 6.6800 a.u. unit-cell volume = 74.5194 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 kinetic-energy cut-off = 27.0000 Ry charge density cut-off = 300.0000 Ry convergence threshold = 1.0E-14 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 6.68000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 C 12.0107 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 C 12.0107 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 49 Sym.Ops. (with q -> -q+G ) G cutoff = 339.0896 ( 6567 G-vectors) FFT grid: ( 32, 32, 32) G cutoff = 122.0722 ( 1411 G-vectors) smooth grid: ( 15, 15, 15) number of k points= 10 cart. coord. in units 2pi/a_0 k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0625000 k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.1875000 k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.1875000 k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.1875000 k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.1875000 k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.3750000 k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.3750000 k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.1875000 k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0625000 k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.1875000 PseudoPot. # 1 for C read from file C.lda-paw_kj.UPF Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Shape of augmentation charge: BESSEL Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients Electric field: Dielectric constant Born effective charges in two ways Atomic displacements: There are 2 irreducible representations Representation 1 3 modes -T_1u G_15 G_4- To be done Representation 2 3 modes -T_2g G_25' G_5+ To be done PHONON : 1.84s CPU time, 1.88s wall time Alpha used in Ewald sum = 2.8000 Electric Fields Calculation iter # 1 total cpu time : 3.8 secs av.it.: 6.4 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.134E-07 iter # 2 total cpu time : 4.7 secs av.it.: 11.4 thresh= 0.116E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.152E-09 iter # 3 total cpu time : 5.6 secs av.it.: 11.7 thresh= 0.123E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.689E-11 iter # 4 total cpu time : 6.5 secs av.it.: 12.0 thresh= 0.263E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.107E-13 iter # 5 total cpu time : 7.3 secs av.it.: 11.0 thresh= 0.104E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.328E-16 End of electric fields calculation Dielectric constant in cartesian axis ( 5.783081537 0.000000000 0.000000000 ) ( 0.000000000 5.783081537 0.000000000 ) ( 0.000000000 0.000000000 5.783081537 ) Effective charges (d Force / dE) in cartesian axis atom 1 C Ex ( 0.09281 0.00000 0.00000 ) Ey ( 0.00000 0.09281 0.00000 ) Ez ( 0.00000 0.00000 0.09281 ) atom 2 C Ex ( 0.09281 0.00000 0.00000 ) Ey ( 0.00000 0.09281 0.00000 ) Ez ( 0.00000 0.00000 0.09281 ) Representation # 1 modes # 1 2 3 Self-consistent Calculation iter # 1 total cpu time : 8.6 secs av.it.: 7.1 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.138E-06 iter # 2 total cpu time : 9.5 secs av.it.: 11.2 thresh= 0.371E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.166E-08 iter # 3 total cpu time : 10.4 secs av.it.: 11.0 thresh= 0.408E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.250E-09 iter # 4 total cpu time : 11.3 secs av.it.: 10.8 thresh= 0.158E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.597E-11 iter # 5 total cpu time : 12.1 secs av.it.: 10.3 thresh= 0.244E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.581E-15 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 4 5 6 Self-consistent Calculation iter # 1 total cpu time : 13.0 secs av.it.: 6.9 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.235E-06 iter # 2 total cpu time : 13.9 secs av.it.: 11.3 thresh= 0.485E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.197E-08 iter # 3 total cpu time : 14.8 secs av.it.: 11.2 thresh= 0.444E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.208E-09 iter # 4 total cpu time : 15.6 secs av.it.: 10.9 thresh= 0.144E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.493E-11 iter # 5 total cpu time : 16.5 secs av.it.: 10.3 thresh= 0.222E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.125E-14 End of self-consistent calculation Convergence has been achieved Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Dielectric constant in cartesian axis ( 5.78308 0.00000 0.00000 ) ( 0.00000 5.78308 0.00000 ) ( 0.00000 0.00000 5.78308 ) Effective charges (d Force / dE) in cartesian axis atom 1 C Ex ( 0.09281 0.00000 0.00000 ) Ey ( 0.00000 0.09281 0.00000 ) Ez ( 0.00000 0.00000 0.09281 ) atom 2 C Ex ( 0.09281 0.00000 0.00000 ) Ey ( 0.00000 0.09281 0.00000 ) Ez ( 0.00000 0.00000 0.09281 ) Effective charges (d P / du) in cartesian axis atom 1 C Px ( 0.09275 0.00000 0.00000 ) Py ( 0.00000 0.09275 0.00000 ) Pz ( 0.00000 0.00000 0.09275 ) atom 2 C Px ( 0.09275 0.00000 0.00000 ) Py ( 0.00000 0.09275 0.00000 ) Pz ( 0.00000 0.00000 0.09275 ) Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** omega( 1) = 0.238607 [THz] = 7.959135 [cm-1] omega( 2) = 0.238607 [THz] = 7.959135 [cm-1] omega( 3) = 0.238607 [THz] = 7.959135 [cm-1] omega( 4) = 39.216397 [THz] = 1308.126884 [cm-1] omega( 5) = 39.216397 [THz] = 1308.126884 [cm-1] omega( 6) = 39.216397 [THz] = 1308.126884 [cm-1] ************************************************************************** Mode symmetry, O_h (m-3m) point group: omega( 1 - 3) = 8.0 [cm-1] --> T_1u G_15 G_4- I omega( 4 - 6) = 1308.1 [cm-1] --> T_2g G_25' G_5+ R ************************************************************************** PWSCF : 15.39s CPU Called by init_run: Called by electrons: v_of_rho : 0.01s CPU newd : 0.01s CPU Called by c_bands: init_us_2 : 0.02s CPU ( 270 calls, 0.000 s avg) Called by *egterg: s_psi : 0.33s CPU ( 12800 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.15s CPU ( 6145 calls, 0.000 s avg) General routines calbec : 0.50s CPU ( 16590 calls, 0.000 s avg) cft3s : 4.43s CPU ( 51841 calls, 0.000 s avg) interpolate : 0.00s CPU davcio : 0.01s CPU ( 3052 calls, 0.000 s avg) Parallel routines PAW routines PAW_pot : 0.02s CPU PHONON : 16.63s CPU time, 19.01s wall time INITIALIZATION: phq_setup : 0.01s CPU phq_init : 0.59s CPU phq_init : 0.59s CPU set_drhoc : 0.71s CPU ( 3 calls, 0.237 s avg) init_vloc : 0.00s CPU init_us_1 : 0.43s CPU newd : 0.01s CPU dvanqq : 0.09s CPU drho : 0.10s CPU cmpt_qdipol : 0.00s CPU DIELECTRIC CONSTANT AND EFFECTIVE CHARGES: solve_e : 5.01s CPU dielec : 0.00s CPU zstar_eu : 0.52s CPU DYNAMICAL MATRIX: dynmat0 : 0.50s CPU phqscf : 8.75s CPU dynmatrix : 0.00s CPU phqscf : 8.75s CPU solve_linter : 8.57s CPU ( 2 calls, 4.283 s avg) drhodv : 0.01s CPU ( 2 calls, 0.007 s avg) add_zstar_ue : 0.00s CPU ( 2 calls, 0.002 s avg) add_zstar_us : 0.16s CPU ( 2 calls, 0.079 s avg) dynmat0 : 0.50s CPU dynmat_us : 0.01s CPU d2ionq : 0.00s CPU dynmatcc : 0.48s CPU dynmat_us : 0.01s CPU addusdynmat : 0.00s CPU phqscf : 8.75s CPU solve_linter : 8.57s CPU ( 2 calls, 4.283 s avg) solve_linter : 8.57s CPU ( 2 calls, 4.283 s avg) dvqpsi_us : 0.14s CPU ( 120 calls, 0.001 s avg) ortho : 0.05s CPU ( 480 calls, 0.000 s avg) cgsolve : 6.04s CPU ( 480 calls, 0.013 s avg) incdrhoscf : 0.34s CPU ( 480 calls, 0.001 s avg) addusddens : 0.24s CPU ( 12 calls, 0.020 s avg) vpsifft : 0.17s CPU ( 240 calls, 0.001 s avg) dv_of_drho : 0.21s CPU ( 48 calls, 0.004 s avg) mix_pot : 0.16s CPU ( 15 calls, 0.011 s avg) psymdvscf : 1.90s CPU ( 10 calls, 0.190 s avg) newdq : 0.51s CPU ( 15 calls, 0.034 s avg) adddvscf : 0.01s CPU ( 360 calls, 0.000 s avg) drhodvus : 0.00s CPU ( 2 calls, 0.002 s avg) dvqpsi_us : 0.14s CPU ( 120 calls, 0.001 s avg) dvqpsi_us_on : 0.04s CPU ( 120 calls, 0.000 s avg) cgsolve : 6.04s CPU ( 480 calls, 0.013 s avg) ch_psi : 5.95s CPU ( 6145 calls, 0.001 s avg) ch_psi : 5.95s CPU ( 6145 calls, 0.001 s avg) h_psiq : 5.42s CPU ( 6145 calls, 0.001 s avg) last : 0.50s CPU ( 6145 calls, 0.000 s avg) h_psiq : 5.42s CPU ( 6145 calls, 0.001 s avg) firstfft : 2.62s CPU ( 21601 calls, 0.000 s avg) secondfft : 2.04s CPU ( 21601 calls, 0.000 s avg) add_vuspsi : 0.15s CPU ( 6145 calls, 0.000 s avg) incdrhoscf : 0.34s CPU ( 480 calls, 0.001 s avg) addusdbec : 0.02s CPU ( 540 calls, 0.000 s avg) drhodvus : 0.00s CPU ( 2 calls, 0.002 s avg) General routines calbec : 0.50s CPU ( 16590 calls, 0.000 s avg) cft3s : 4.43s CPU ( 51841 calls, 0.000 s avg) cinterpolate : 0.12s CPU ( 99 calls, 0.001 s avg) davcio : 0.01s CPU ( 3052 calls, 0.000 s avg) write_rec : 0.09s CPU ( 17 calls, 0.005 s avg) PHonon/examples/example08/reference/c.scf.out0000644000700200004540000002457012053145633020374 0ustar marsamoscm Program PWSCF v.4.1a starts ... Today is 10Jul2009 at 17:17:41 Parallel version (MPI) Number of processors in use: 1 For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW Current dimensions of program pwscf are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Waiting for input... Subspace diagonalization in iterative solution of the eigenvalue problem: Too few procs for parallel algorithm we need at least 4 procs per pool a serial algorithm will be used Planes per process (thick) : nr3 = 32 npp = 32 ncplane = 1024 Planes per process (smooth): nr3s= 15 npps= 15 ncplanes= 225 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 32 463 6567 15 163 1411 61 331 bravais-lattice index = 2 lattice parameter (a_0) = 6.6800 a.u. unit-cell volume = 74.5194 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 27.0000 Ry charge density cutoff = 300.0000 Ry convergence threshold = 1.0E-09 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 6.680000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for C read from file C.lda-paw_kj.UPF Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Shape of augmentation charge: BESSEL Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential C 4.00 12.01070 C( 1.00) 48 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 10 cart. coord. in units 2pi/a_0 k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0625000 k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.1875000 k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.1875000 k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.1875000 k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.1875000 k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.3750000 k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.3750000 k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.1875000 k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0625000 k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.1875000 G cutoff = 339.0896 ( 6567 G-vectors) FFT grid: ( 32, 32, 32) G cutoff = 122.0722 ( 1411 G-vectors) smooth grid: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 180, 4) NL pseudopotentials 0.04 Mb ( 180, 16) Each V/rho on FFT grid 0.50 Mb ( 32768) Each G-vector array 0.05 Mb ( 6567) G-vector shells 0.00 Mb ( 116) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 180, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 16, 4) Arrays for rho mixing 4.00 Mb ( 32768, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 7.99993, renormalised to 8.00000 Starting wfc are 8 atomic wfcs Checking if some PAW data can be deallocated... total cpu time spent up to now is 0.91 secs per-process dynamical memory: 9.7 Mb Self-consistent Calculation iteration # 1 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 1.04 secs total energy = -35.58316942 Ry Harris-Foulkes estimate = -35.65480553 Ry estimated scf accuracy < 0.13310944 Ry iteration # 2 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-03, avg # of iterations = 2.0 total cpu time spent up to now is 1.17 secs total energy = -35.59541998 Ry Harris-Foulkes estimate = -35.59628860 Ry estimated scf accuracy < 0.00245805 Ry iteration # 3 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-05, avg # of iterations = 2.9 total cpu time spent up to now is 1.32 secs total energy = -35.59652067 Ry Harris-Foulkes estimate = -35.59653973 Ry estimated scf accuracy < 0.00007673 Ry iteration # 4 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.59E-07, avg # of iterations = 2.7 total cpu time spent up to now is 1.48 secs total energy = -35.59654442 Ry Harris-Foulkes estimate = -35.59654670 Ry estimated scf accuracy < 0.00000448 Ry iteration # 5 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.59E-08, avg # of iterations = 2.7 total cpu time spent up to now is 1.64 secs total energy = -35.59654573 Ry Harris-Foulkes estimate = -35.59654578 Ry estimated scf accuracy < 0.00000010 Ry iteration # 6 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 3.3 total cpu time spent up to now is 1.78 secs End of self-consistent calculation k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev): -7.6539 11.2129 13.0025 13.0025 k =-0.3750 0.3750-0.1250 ( 173 PWs) bands (ev): -5.3444 5.7927 9.2181 11.8186 k = 0.3750-0.3750 0.6250 ( 172 PWs) bands (ev): -2.1993 0.8511 9.4649 10.0572 k = 0.1250-0.1250 0.3750 ( 172 PWs) bands (ev): -6.4898 8.5249 10.7066 11.6519 k =-0.1250 0.6250 0.1250 ( 180 PWs) bands (ev): -4.2072 6.0837 8.3416 8.6813 k = 0.6250-0.1250 0.8750 ( 180 PWs) bands (ev): -0.1271 2.3913 5.0209 7.1186 k = 0.3750 0.1250 0.6250 ( 175 PWs) bands (ev): -3.1175 3.6700 7.2809 9.4823 k =-0.1250-0.8750 0.1250 ( 178 PWs) bands (ev): -0.9282 2.9485 6.1001 7.5709 k =-0.3750 0.3750 0.3750 ( 177 PWs) bands (ev): -4.2309 2.7970 11.0867 11.0867 k = 0.3750-0.3750 1.1250 ( 178 PWs) bands (ev): -1.1768 1.8656 5.7620 9.3467 ! total energy = -35.59654579 Ry Harris-Foulkes estimate = -35.59654579 Ry estimated scf accuracy < 8.5E-10 Ry total all-electron energy = -151.155542 Ry The total energy is the sum of the following terms: one-electron contribution = 8.80213758 Ry hartree contribution = 1.88303030 Ry xc contribution = -8.41612727 Ry ewald contribution = -25.80502057 Ry one-center paw contrib. = -12.06056583 Ry convergence has been achieved in 6 iterations Writing output data file C.save PWSCF : 1.89s CPU time, 1.98s wall time init_run : 0.60s CPU electrons : 0.86s CPU Called by init_run: wfcinit : 0.02s CPU potinit : 0.05s CPU Called by electrons: c_bands : 0.25s CPU ( 6 calls, 0.041 s avg) sum_band : 0.15s CPU ( 6 calls, 0.024 s avg) v_of_rho : 0.05s CPU ( 7 calls, 0.007 s avg) newd : 0.08s CPU ( 7 calls, 0.011 s avg) mix_rho : 0.11s CPU ( 6 calls, 0.018 s avg) Called by c_bands: init_us_2 : 0.02s CPU ( 130 calls, 0.000 s avg) cegterg : 0.23s CPU ( 60 calls, 0.004 s avg) Called by *egterg: h_psi : 0.20s CPU ( 227 calls, 0.001 s avg) s_psi : 0.01s CPU ( 227 calls, 0.000 s avg) g_psi : 0.01s CPU ( 157 calls, 0.000 s avg) cdiaghg : 0.02s CPU ( 217 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.01s CPU ( 227 calls, 0.000 s avg) General routines calbec : 0.01s CPU ( 287 calls, 0.000 s avg) cft3s : 0.20s CPU ( 1964 calls, 0.000 s avg) interpolate : 0.02s CPU ( 13 calls, 0.001 s avg) davcio : 0.00s CPU ( 190 calls, 0.000 s avg) Parallel routines PAW routines PAW_pot : 0.26s CPU ( 7 calls, 0.038 s avg) PAW_ddot : 0.09s CPU ( 36 calls, 0.003 s avg) PAW_symme : 0.00s CPU ( 7 calls, 0.000 s avg) PHonon/examples/example08/run_example0000755000700200004540000001361312053145633017152 0ustar marsamoscm#!/bin/sh ############################################################################### ## ## HIGH VERBOSITY EXAMPLE ## ############################################################################### # run from directory where this script is cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname EXAMPLE_DIR=`pwd` # check whether echo has the -e option if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi $ECHO $ECHO "$EXAMPLE_DIR : starting" $ECHO $ECHO "This example tests ph.x with PAW" $ECHO "It calculates the phonon modes of C at the gamma and X points" $ECHO "and the vibrational modes of a molecule (CH4) at Gamma." $ECHO # set the needed environment variables . ../../../environment_variables # required executables and pseudopotentials BIN_LIST="pw.x ph.x" PSEUDO_LIST="H.pz-kjpaw.UPF C.pz-kjpaw.UPF Cu.pbe-kjpaw.UPF" $ECHO $ECHO " executables directory: $BIN_DIR" $ECHO " pseudo directory: $PSEUDO_DIR" $ECHO " temporary directory: $TMP_DIR" $ECHO " checking that needed directories and files exist...\c" # check for directories for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do if test ! -d $DIR ; then $ECHO $ECHO "ERROR: $DIR not existent or not a directory" $ECHO "Aborting" exit 1 fi done for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do if test ! -d $DIR ; then mkdir $DIR fi done cd $EXAMPLE_DIR/results # check for executables for FILE in $BIN_LIST ; do if test ! -x $BIN_DIR/$FILE ; then $ECHO $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable" $ECHO "Aborting" exit 1 fi done # check for pseudopotentials for FILE in $PSEUDO_LIST ; do if test ! -r $PSEUDO_DIR/$FILE ; then $ECHO $ECHO "Downloading $FILE to $PSEUDO_DIR...\c" $WGET $PSEUDO_DIR/$FILE $NETWORK_PSEUDO/$FILE 2> /dev/null fi if test $? != 0; then $ECHO $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable" $ECHO "Aborting" exit 1 fi done $ECHO " done" # how to run executables PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX" PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX" $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO " running ph.x as: $PH_COMMAND" $ECHO # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/* $ECHO " done" # self-consistent calculation for C with PAW-PP cat > c.scf.in << EOF &control calculation='scf', restart_mode='from_scratch', prefix='C', pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' / &system ibrav = 2, celldm(1) =6.68, nat= 2, ntyp= 1, nr1=32, nr2=32, nr3=32, ecutwfc = 27.0 ecutrho = 300.0 / &electrons mixing_beta = 0.7 conv_thr = 1.0d-9 / ATOMIC_SPECIES C 0.0 C.pz-kjpaw.UPF ATOMIC_POSITIONS C 0.00 0.00 0.00 C 0.25 0.25 0.25 K_POINTS AUTOMATIC 4 4 4 1 1 1 EOF $ECHO " running the scf calculation for C...\c" $PW_COMMAND < c.scf.in > c.scf.out check_failure $? $ECHO " done" # phonon calculation at G cat > c.phG.in << EOF phonons of C at Gamma &inputph tr2_ph=1.0d-14, epsil=.true., zue=.true. prefix='C', fildyn='Cg.dyn', outdir='$TMP_DIR/' / 0.0 0.0 0.0 EOF $ECHO " running the phonon calculation for C at Gamma...\c" $PH_COMMAND < c.phG.in > c.phG.out check_failure $? $ECHO " done" # phonon calculation at X cat > c.phX.in << EOF phonons of C at X &inputph tr2_ph=1.0d-14, prefix='C', fildyn='CX.dyn', outdir='$TMP_DIR/' / 1.0 0.0 0.0 EOF $ECHO " running the phonon calculation for C at X...\c" $PH_COMMAND < c.phX.in > c.phX.out check_failure $? $ECHO " done" # self-consistent calculation for Cu PBE with PAW-PP cat > Cu.scf_pbe.in << EOF &control calculation='scf', restart_mode='from_scratch', prefix='Cu', pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' / &system ibrav = 2, celldm(1) =6.90, nat= 1, ntyp= 1, occupations='smearing', smearing='mp', degauss=0.01, ecutwfc = 30.0 ecutrho = 700.0 / &electrons mixing_beta = 0.7 conv_thr = 1.0d-9 / ATOMIC_SPECIES Cu 0.0 Cu.pbe-kjpaw.UPF ATOMIC_POSITIONS Cu 0.00 0.00 0.00 K_POINTS AUTOMATIC 4 4 4 1 1 1 EOF $ECHO " running the scf calculation for Cu with GGA-PBE...\c" $PW_COMMAND < Cu.scf_pbe.in > Cu.scf_pbe.out check_failure $? $ECHO " done" # phonon calculation at G cat > Cu.phG_pbe.in << EOF phonons of Cu at Gamma &inputph tr2_ph=1.0d-14, prefix='Cu', fildyn='Cug.dyn', outdir='$TMP_DIR/' / 0.0 0.0 0.0 EOF $ECHO " running the phonon calculation for Cu at Gamma with GGA-PBE...\c" $PH_COMMAND < Cu.phG_pbe.in > Cu.phG_pbe.out check_failure $? $ECHO " done" # Self consistent calculation for CH4 cat > ch4.scf.in << EOF ch4 ch4 molecule in a cubic box &control calculation = 'scf', restart_mode='from_scratch', prefix='ch4', tprnfor = .true., pseudo_dir = '$PSEUDO_DIR', outdir='$TMP_DIR' / &system ibrav= 1, celldm(1) =15.0, nat=5, ntyp= 2, ecutwfc =25.0, ecutrho =300.0, / &electrons mixing_beta = 0.5, conv_thr = 1.0d-10 / ATOMIC_SPECIES H 1.0 H.pz-kjpaw.UPF C 12.0 C.pz-kjpaw.UPF ATOMIC_POSITIONS H 0.080728893 0.080728893 0.080728893 H -0.080728893 -0.080728893 0.080728893 H 0.080728893 -0.080728893 -0.080728893 H -0.080728893 0.080728893 -0.080728893 C 0.000000000 0.000000000 0.000000000 K_POINTS 1 0.0 0.0 0.0 1.0 EOF $ECHO " running the scf calculation for CH4...\c" $PW_COMMAND < ch4.scf.in > ch4.scf.out check_failure $? $ECHO " done" # normal mode calculation for CH4 cat > ch4.nm.in << EOF vibrations of ch4 &inputph tr2_ph=4.0d-17, prefix='ch4', outdir='$TMP_DIR', amass(1)=1.d0, amass(2)=12.d0, asr=.true., zue=.true., epsil=.true., trans=.true., fildyn='ch4.dyn', / 0.0 0.0 0.0 EOF $ECHO " running normal mode calculation for CH4...\c" $PH_COMMAND < ch4.nm.in > ch4.nm.out check_failure $? $ECHO " done" $ECHO $ECHO "$EXAMPLE_DIR: done" PHonon/examples/example08/run_xml_example0000644000700200004540000002372412053145633020033 0ustar marsamoscm#!/bin/sh ############################################################################### ## ## HIGH VERBOSITY EXAMPLE ## ############################################################################### # run from directory where this script is cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname EXAMPLE_DIR=`pwd` # check whether echo has the -e option if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi $ECHO $ECHO "$EXAMPLE_DIR : starting" $ECHO $ECHO "This example tests ph.x with PAW" $ECHO "It calculates the phonon modes of C at the gamma and X points" $ECHO "and the vibrational modes of a molecule (CH4) at Gamma." $ECHO # set the needed environment variables . ../../../environment_variables # required executables and pseudopotentials BIN_LIST="pw.x ph.x" PSEUDO_LIST="H.pz-kjpaw.UPF C.pz-kjpaw.UPF" $ECHO $ECHO " executables directory: $BIN_DIR" $ECHO " pseudo directory: $PSEUDO_DIR" $ECHO " temporary directory: $TMP_DIR" $ECHO " checking that needed directories and files exist...\c" # check for directories for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do if test ! -d $DIR ; then $ECHO $ECHO "ERROR: $DIR not existent or not a directory" $ECHO "Aborting" exit 1 fi done for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do if test ! -d $DIR ; then mkdir $DIR fi done cd $EXAMPLE_DIR/results # check for executables for FILE in $BIN_LIST ; do if test ! -x $BIN_DIR/$FILE ; then $ECHO $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable" $ECHO "Aborting" exit 1 fi done # check for pseudopotentials for FILE in $PSEUDO_LIST ; do if test ! -r $PSEUDO_DIR/$FILE ; then $ECHO $ECHO "Downloading $FILE to $PSEUDO_DIR...\c" $WGET $PSEUDO_DIR/$FILE \ http://www.quantum-espresso.org/pseudo/1.3/UPF/$FILE 2> /dev/null fi if test $? != 0; then $ECHO $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable" $ECHO "Aborting" exit 1 fi done $ECHO " done" # how to run executables PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX" PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX" $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO " running ph.x as: $PH_COMMAND" $ECHO # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/* $ECHO " done" # self-consistent calculation for C with PAW-PP cat > c.scf.xml << EOF 0.0 0.0 0.0 0.0 0.0 0.0 C.pz-kjpaw.UPF 0.00 0.00 0.00 0.25 0.25 0.25 from_scratch $PSEUDO_DIR/ $TMP_DIR/ 27.0 300.0 1.0d-9 32 32 32 0.7 4 4 4 1 1 1 EOF $ECHO " running the scf calculation for C...\c" $PW_COMMAND < c.scf.xml > c.scf.out check_failure $? $ECHO " done" # phonon calculation at G cat > c.phG.in << EOF phonons of C at Gamma &inputph tr2_ph=1.0d-14, epsil=.true., zue=.true. prefix='C', fildyn='Cg.dyn', outdir='$TMP_DIR/' / 0.0 0.0 0.0 EOF $ECHO " running the phonon calculation for C at Gamma...\c" $PH_COMMAND < c.phG.in > c.phG.out check_failure $? $ECHO " done" # phonon calculation at X cat > c.phX.in << EOF phonons of C at X &inputph tr2_ph=1.0d-14, prefix='C', fildyn='CX.dyn', outdir='$TMP_DIR/' / 1.0 0.0 0.0 EOF $ECHO " running the phonon calculation for C at X...\c" $PH_COMMAND < c.phX.in > c.phX.out check_failure $? $ECHO " done" # self-consistent calculation for Cu PBE with PAW-PP cat > Cu.scf_pbe.xml << EOF 0.0 0.0 0.0 0.0 0.0 0.0 Cu.pbe-kjpaw.UPF 0.00 0.00 0.00 from_scratch $PSEUDO_DIR/ $TMP_DIR/ 30.0 700.0 1.0d-9 0.7 smearing mp 0.01 4 4 4 1 1 1 EOF $ECHO " running the scf calculation for Cu with GGA-PBE...\c" $PW_COMMAND < Cu.scf_pbe.xml > Cu.scf_pbe.out check_failure $? $ECHO " done" # phonon calculation at G cat > Cu.phG_pbe.in << EOF phonons of Cu at Gamma &inputph tr2_ph=1.0d-14, prefix='Cu', fildyn='Cug.dyn', outdir='$TMP_DIR/' / 0.0 0.0 0.0 EOF $ECHO " running the phonon calculation for Cu at Gamma with GGA-PBE...\c" $PH_COMMAND < Cu.phG_pbe.in > Cu.phG_pbe.out check_failure $? $ECHO " done" # Self consistent calculation for CH4 cat > ch4.scf.xml << EOF 0.0 0.0 0.0 0.0 0.0 1.0 H.pz-kjpaw.UPF 12.0 C.pz-kjpaw.UPF 0.080728893 0.080728893 0.080728893 -0.080728893 -0.080728893 0.080728893 0.080728893 -0.080728893 -0.080728893 -0.080728893 0.080728893 -0.080728893 0.000000000 0.000000000 0.0000000000 from_scratch $PSEUDO_DIR/ $TMP_DIR/ true 25.0 300.0 0.5 1.0d-10 0.0 0.0 0.0 1.0 EOF $ECHO " running the scf calculation for CH4...\c" $PW_COMMAND < ch4.scf.xml > ch4.scf.out check_failure $? $ECHO " done" # normal mode calculation for CH4 cat > ch4.nm.in << EOF vibrations of ch4 &inputph tr2_ph=4.0d-17, prefix='ch4', outdir='$TMP_DIR', amass(1)=1.d0, amass(2)=12.d0, asr=.true., zue=.true., epsil=.true., trans=.true., fildyn='ch4.dyn', / 0.0 0.0 0.0 EOF $ECHO " running normal mode calculation for CH4...\c" $PH_COMMAND < ch4.nm.in > ch4.nm.out check_failure $? $ECHO " done" $ECHO $ECHO "$EXAMPLE_DIR: done" PHonon/examples/example08/README0000644000700200004540000000104212053145633015556 0ustar marsamoscmThis example tests ph.x together with PAW. The calculation proceeds as follows: 1) make a self-consistent calculation for C (input=c.scf.in, output=c.scf.out). 2) make a phonon calculation for C at the Gamma point (input=c.phG.in, output=c.phG.out). 3) make a phonon calculation for C at the X point (input=c.phX.in, output=c.phX.out). 4) make a self-consistent calculation for ch4 in a small box (input=ch4.scf.in, output=ch4.scf.out). 5) make a phonon calculation at the Gamma point (input=ch4.phG.in, output=ch4.phG.out). PHonon/examples/example11/0000755000700200004540000000000012053440301014661 5ustar marsamoscmPHonon/examples/example11/reference/0000755000700200004540000000000012053440303016621 5ustar marsamoscmPHonon/examples/example11/reference/Au.scf_pz.out0000644000700200004540000003210712053145632021214 0ustar marsamoscm Program PWSCF v.4.2 starts on 23May2010 at 11:19:51 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Waiting for input... file Au.rel-pz-paw_kj.UPF: wavefunction(s) 6S 6P 6P 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: Too few procs for parallel algorithm: we need at least 4 procs per pool a serial algorithm will be used Planes per process (thick) : nr3 = 30 npp = 30 ncplane = 900 Planes per process (smooth): nr3s= 24 npps= 24 ncplanes= 576 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 30 595 9841 24 283 3143 91 609 bravais-lattice index = 2 lattice parameter (a_0) = 7.6660 a.u. unit-cell volume = 112.6280 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 11.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 35.0000 Ry charge density cutoff = 300.0000 Ry convergence threshold = 1.0E-09 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC (1100) EXX-fraction = 0.00 Non magnetic calculation with spin-orbit celldm(1)= 7.666000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Au read from file Au.rel-pz-paw_kj.UPF Pseudo is Projector augmented-wave + core cor, Zval = 11.0 Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution) Shape of augmentation charge: PSQ Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Au 11.00 196.96655 Au( 1.00) 48 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 Au tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 10 gaussian broad. (Ry)= 0.0400 ngauss = 1 cart. coord. in units 2pi/a_0 k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500 k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0937500 k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0937500 k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0937500 k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0937500 k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.1875000 k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.1875000 k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0937500 k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500 k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0937500 G cutoff = 446.5799 ( 9841 G-vectors) FFT grid: ( 30, 30, 30) G cutoff = 208.4039 ( 3143 G-vectors) smooth grid: ( 24, 24, 24) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.24 Mb ( 800, 20) NL pseudopotentials 0.21 Mb ( 400, 34) Each V/rho on FFT grid 0.41 Mb ( 27000) Each G-vector array 0.08 Mb ( 9841) G-vector shells 0.00 Mb ( 151) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.98 Mb ( 800, 80) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.02 Mb ( 34, 2, 20) Arrays for rho mixing 3.30 Mb ( 27000, 8) Initial potential from superposition of free atoms starting charge 10.99992, renormalised to 11.00000 Starting wfc are 18 atomic + 2 random wfc Checking if some PAW data can be deallocated... total cpu time spent up to now is 4.87 secs per-process dynamical memory: 27.9 Mb Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 1.0 total cpu time spent up to now is 8.87 secs total energy = -760.27256943 Ry Harris-Foulkes estimate = -760.32307181 Ry estimated scf accuracy < 0.07011597 Ry iteration # 2 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.37E-04, avg # of iterations = 2.0 total cpu time spent up to now is 11.12 secs total energy = -760.29297518 Ry Harris-Foulkes estimate = -760.30882422 Ry estimated scf accuracy < 0.02641815 Ry iteration # 3 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-04, avg # of iterations = 2.0 total cpu time spent up to now is 13.26 secs total energy = -760.29886703 Ry Harris-Foulkes estimate = -760.29890013 Ry estimated scf accuracy < 0.00007423 Ry iteration # 4 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.75E-07, avg # of iterations = 2.8 total cpu time spent up to now is 15.46 secs total energy = -760.29887871 Ry Harris-Foulkes estimate = -760.29887905 Ry estimated scf accuracy < 0.00000072 Ry iteration # 5 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.55E-09, avg # of iterations = 1.9 total cpu time spent up to now is 17.56 secs total energy = -760.29887880 Ry Harris-Foulkes estimate = -760.29887881 Ry estimated scf accuracy < 0.00000003 Ry iteration # 6 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-10, avg # of iterations = 1.0 total cpu time spent up to now is 19.44 secs End of self-consistent calculation k =-0.1250 0.1250 0.1250 ( 381 PWs) bands (ev): 6.4062 6.4062 10.6221 10.6221 10.7066 10.7066 11.9335 11.9335 12.9483 12.9483 13.1560 13.1560 31.9172 31.9172 32.8940 32.8940 35.5687 35.5687 36.5512 36.5512 k =-0.3750 0.3750-0.1250 ( 393 PWs) bands (ev): 8.5027 8.5027 10.5479 10.5479 10.9416 10.9416 12.1383 12.1383 12.8982 12.8982 14.3202 14.3202 25.8425 25.8425 30.6839 30.6839 33.8623 33.8623 37.4672 37.4672 k = 0.3750-0.3750 0.6250 ( 391 PWs) bands (ev): 8.7866 8.7866 10.5079 10.5079 11.7134 11.7134 12.5209 12.5209 14.1841 14.1841 16.3365 16.3365 19.7669 19.7669 30.7327 30.7327 32.1095 32.1095 33.2173 33.2173 k = 0.1250-0.1250 0.3750 ( 384 PWs) bands (ev): 7.6801 7.6801 10.3030 10.3030 10.9489 10.9489 12.2875 12.2875 12.7620 12.7620 13.5563 13.5563 29.2219 29.2219 33.0612 33.0612 33.3980 33.3980 35.8539 35.8539 k =-0.1250 0.6250 0.1250 ( 397 PWs) bands (ev): 9.0441 9.0441 9.7126 9.7126 11.4268 11.4268 12.8710 12.8710 13.7613 13.7613 14.5224 14.5224 26.0550 26.0550 29.3971 29.3971 30.6295 30.6295 33.8515 33.8515 k = 0.6250-0.1250 0.8750 ( 393 PWs) bands (ev): 9.5612 9.5612 9.9956 9.9956 11.3470 11.3470 13.0245 13.0245 14.2398 14.2398 19.1959 19.1959 21.1711 21.1711 24.8293 24.8293 27.4713 27.4713 36.3249 36.3249 k = 0.3750 0.1250 0.6250 ( 397 PWs) bands (ev): 9.4157 9.4157 10.3807 10.3807 10.8935 10.8935 12.4891 12.4891 13.6561 13.6561 16.0180 16.0180 23.0412 23.0412 28.0460 28.0460 30.9462 30.9462 35.4363 35.4363 k =-0.1250-0.8750 0.1250 ( 400 PWs) bands (ev): 8.9336 8.9336 9.2538 9.2538 12.9211 12.9211 13.6018 13.6018 14.5410 14.5410 17.1199 17.1199 22.6293 22.6293 25.5058 25.5058 27.5802 27.5802 34.2842 34.2842 k =-0.3750 0.3750 0.3750 ( 395 PWs) bands (ev): 8.3735 8.3735 10.6002 10.6002 11.8248 11.8248 12.4557 12.4557 13.6700 13.6700 14.1630 14.1630 22.3390 22.3390 31.6435 31.6435 33.9030 33.9030 35.6463 35.6463 k = 0.3750-0.3750 1.1250 ( 396 PWs) bands (ev): 9.5213 9.5213 10.3476 10.3476 11.4231 11.4231 12.4137 12.4137 13.8023 13.8023 17.9831 17.9831 20.8995 20.8995 25.9885 25.9885 31.7109 31.7109 33.3295 33.3295 the Fermi energy is 16.1641 ev ! total energy = -760.29887880 Ry Harris-Foulkes estimate = -760.29887880 Ry estimated scf accuracy < 9.3E-12 Ry total all-electron energy = -38075.422228 Ry The total energy is the sum of the following terms: one-electron contribution = 14.57347103 Ry hartree contribution = 7.29719659 Ry xc contribution = -31.40565559 Ry ewald contribution = -72.36737685 Ry one-center paw contrib. = -678.39431957 Ry smearing contrib. (-TS) = -0.00219440 Ry convergence has been achieved in 6 iterations Writing output data file Au.save init_run : 3.32s CPU 3.34s WALL ( 1 calls) electrons : 14.45s CPU 14.57s WALL ( 1 calls) Called by init_run: wfcinit : 0.46s CPU 0.47s WALL ( 1 calls) potinit : 0.24s CPU 0.25s WALL ( 1 calls) Called by electrons: c_bands : 8.90s CPU 8.97s WALL ( 7 calls) sum_band : 2.72s CPU 2.74s WALL ( 7 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 7 calls) newd : 1.27s CPU 1.27s WALL ( 7 calls) mix_rho : 0.29s CPU 0.29s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.06s WALL ( 150 calls) cegterg : 8.38s CPU 8.41s WALL ( 70 calls) Called by *egterg: h_psi : 6.78s CPU 6.79s WALL ( 232 calls) s_psi : 0.38s CPU 0.38s WALL ( 232 calls) g_psi : 0.09s CPU 0.09s WALL ( 152 calls) cdiaghg : 0.38s CPU 0.38s WALL ( 212 calls) Called by h_psi: add_vuspsi : 0.37s CPU 0.37s WALL ( 232 calls) General routines calbec : 0.47s CPU 0.47s WALL ( 302 calls) cft3s : 6.47s CPU 6.49s WALL ( 16842 calls) interpolate : 0.12s CPU 0.12s WALL ( 56 calls) davcio : 0.00s CPU 0.06s WALL ( 220 calls) Parallel routines PAW routines PAW_pot : 1.49s CPU 1.50s WALL ( 7 calls) PAW_ddot : 0.21s CPU 0.21s WALL ( 37 calls) PAW_symme : 0.05s CPU 0.05s WALL ( 14 calls) PWSCF : 19.55s CPU time, 19.89s WALL time This run was terminated on: 11:20:11 23May2010 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/example11/reference/Au.phG_pz.out0000644000700200004540000002576312053145632021171 0ustar marsamoscm Program PHONON v.4.2 starts on 23May2010 at 11:20:11 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials file Au.rel-pz-paw_kj.UPF: wavefunction(s) 6S 6P 6P 5D renormalized Planes per process (thick) : nr3 = 30 npp = 30 ncplane = 900 Planes per process (smooth): nr3s= 24 npps= 24 ncplanes= 576 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 30 595 9841 24 283 3143 91 609 Calculation of q = 0.0000000 0.0000000 0.0000000 bravais-lattice index = 2 lattice parameter (a_0) = 7.6660 a.u. unit-cell volume = 112.6280 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 35.0000 Ry charge density cut-off = 300.0000 Ry convergence threshold = 1.0E-14 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) EXX-fraction = 0.00 Non magnetic calculation with spin-orbit celldm(1)= 7.66600 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Au 196.9666 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 49 Sym.Ops. (with q -> -q+G ) G cutoff = 446.5799 ( 9841 G-vectors) FFT grid: ( 30, 30, 30) G cutoff = 208.4039 ( 3143 G-vectors) smooth grid: ( 24, 24, 24) number of k points= 10 gaussian broad. (Ry)= 0.0400 ngauss = 1 cart. coord. in units 2pi/a_0 k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500 k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0937500 k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0937500 k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0937500 k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0937500 k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.1875000 k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.1875000 k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0937500 k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500 k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0937500 PseudoPot. # 1 for Au read from file Au.rel-pz-paw_kj.UPF Pseudo is Projector augmented-wave + core cor, Zval = 11.0 Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution) Shape of augmentation charge: PSQ Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients Atomic displacements: There are 1 irreducible representations Representation 1 3 modes -T_1u G_15 G_4- To be done Alpha used in Ewald sum = 2.8000 PHONON : 13.67s CPU time, 13.74s WALL time Representation # 1 modes # 1 2 3 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.4739E-25 0.2978E-36 Pert. # 2: Fermi energy shift (Ry) = -0.5601E-25 0.1136E-36 Pert. # 3: Fermi energy shift (Ry) = 0.8616E-25 -0.1881E-36 iter # 1 total cpu time : 23.8 secs av.it.: 5.6 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.952E-06 Pert. # 1: Fermi energy shift (Ry) = -0.8616E-26 0.4898E-39 Pert. # 2: Fermi energy shift (Ry) = 0.5924E-25 0.3673E-39 Pert. # 3: Fermi energy shift (Ry) = -0.1723E-25 0.0000E+00 iter # 2 total cpu time : 36.0 secs av.it.: 10.2 thresh= 0.976E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.470E-08 Pert. # 1: Fermi energy shift (Ry) = 0.6032E-25 0.1224E-39 Pert. # 2: Fermi energy shift (Ry) = -0.1034E-24 0.0000E+00 Pert. # 3: Fermi energy shift (Ry) = -0.8616E-25 0.1224E-39 iter # 3 total cpu time : 48.0 secs av.it.: 9.8 thresh= 0.686E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.134E-09 Pert. # 1: Fermi energy shift (Ry) = -0.3877E-25 -0.3061E-40 Pert. # 2: Fermi energy shift (Ry) = 0.5062E-25 -0.1454E-39 Pert. # 3: Fermi energy shift (Ry) = -0.2585E-25 -0.1224E-39 iter # 4 total cpu time : 60.7 secs av.it.: 10.4 thresh= 0.116E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.669E-12 Pert. # 1: Fermi energy shift (Ry) = -0.3016E-25 -0.1531E-40 Pert. # 2: Fermi energy shift (Ry) = 0.3662E-25 0.1110E-39 Pert. # 3: Fermi energy shift (Ry) = -0.7755E-25 0.3061E-40 iter # 5 total cpu time : 71.9 secs av.it.: 9.0 thresh= 0.818E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.383E-15 End of self-consistent calculation Convergence has been achieved Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** omega( 1) = -0.110612 [THz] = -3.689632 [cm-1] omega( 2) = -0.110612 [THz] = -3.689632 [cm-1] omega( 3) = -0.110612 [THz] = -3.689632 [cm-1] ************************************************************************** Mode symmetry, O_h (m-3m) point group: omega( 1 - 3) = -3.7 [cm-1] --> T_1u G_15 G_4- I ************************************************************************** PHONON : 1m11.67s CPU time, 1m12.54s WALL time INITIALIZATION: phq_setup : 0.02s CPU 0.02s WALL ( 1 calls) phq_init : 9.11s CPU 9.14s WALL ( 1 calls) phq_init : 9.11s CPU 9.14s WALL ( 1 calls) set_drhoc : 1.62s CPU 1.62s WALL ( 3 calls) init_vloc : 0.00s CPU 0.00s WALL ( 1 calls) init_us_1 : 2.13s CPU 2.13s WALL ( 1 calls) newd : 0.18s CPU 0.18s WALL ( 1 calls) dvanqq : 0.99s CPU 1.00s WALL ( 1 calls) drho : 5.87s CPU 5.89s WALL ( 1 calls) DYNAMICAL MATRIX: dynmat0 : 1.42s CPU 1.43s WALL ( 1 calls) phqscf : 57.98s CPU 58.78s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 57.98s CPU 58.78s WALL ( 1 calls) solve_linter : 57.64s CPU 58.42s WALL ( 1 calls) drhodv : 0.34s CPU 0.35s WALL ( 1 calls) dynmat0 : 1.42s CPU 1.43s WALL ( 1 calls) dynmat_us : 0.33s CPU 0.33s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmatcc : 1.09s CPU 1.09s WALL ( 1 calls) dynmat_us : 0.33s CPU 0.33s WALL ( 1 calls) addusdynmat : 0.03s CPU 0.03s WALL ( 1 calls) phqscf : 57.98s CPU 58.78s WALL ( 1 calls) solve_linter : 57.64s CPU 58.42s WALL ( 1 calls) solve_linter : 57.64s CPU 58.42s WALL ( 1 calls) dvqpsi_us : 1.95s CPU 1.95s WALL ( 30 calls) ortho : 0.83s CPU 0.82s WALL ( 150 calls) cgsolve : 37.70s CPU 37.92s WALL ( 150 calls) incdrhoscf : 3.32s CPU 3.36s WALL ( 150 calls) addusddens : 1.46s CPU 1.47s WALL ( 6 calls) vpsifft : 2.43s CPU 2.45s WALL ( 120 calls) dv_of_drho : 0.10s CPU 0.10s WALL ( 15 calls) mix_pot : 0.04s CPU 0.10s WALL ( 5 calls) ef_shift : 0.05s CPU 0.06s WALL ( 6 calls) localdos : 0.32s CPU 0.32s WALL ( 1 calls) psymdvscf : 0.74s CPU 0.74s WALL ( 5 calls) newdq : 2.43s CPU 2.44s WALL ( 5 calls) adddvscf : 0.43s CPU 0.43s WALL ( 120 calls) drhodvus : 0.00s CPU 0.00s WALL ( 1 calls) dvqpsi_us : 1.95s CPU 1.95s WALL ( 30 calls) dvqpsi_us_on : 0.79s CPU 0.80s WALL ( 30 calls) cgsolve : 37.70s CPU 37.92s WALL ( 150 calls) ch_psi : 37.21s CPU 37.43s WALL ( 1730 calls) ch_psi : 37.21s CPU 37.43s WALL ( 1730 calls) h_psiq : 32.73s CPU 32.93s WALL ( 1730 calls) last : 4.41s CPU 4.43s WALL ( 1730 calls) h_psiq : 32.73s CPU 32.93s WALL ( 1730 calls) firstfft : 13.94s CPU 14.02s WALL ( 16464 calls) secondfft : 12.64s CPU 12.72s WALL ( 16464 calls) add_vuspsi : 1.68s CPU 1.72s WALL ( 1730 calls) incdrhoscf : 3.32s CPU 3.36s WALL ( 150 calls) drhodvus : 0.00s CPU 0.00s WALL ( 1 calls) General routines calbec : 3.87s CPU 3.89s WALL ( 4020 calls) cft3s : 31.10s CPU 31.19s WALL ( 82371 calls) cinterpolate : 0.08s CPU 0.08s WALL ( 34 calls) davcio : 0.00s CPU 0.20s WALL ( 657 calls) write_rec : 0.03s CPU 0.06s WALL ( 6 calls) PHonon/examples/example11/reference/Au.phX_pz.out0000644000700200004540000007664612053145632021220 0ustar marsamoscm Program PHONON v.4.2 starts on 23May2010 at 11:21:24 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials file Au.rel-pz-paw_kj.UPF: wavefunction(s) 6S 6P 6P 5D renormalized Planes per process (thick) : nr3 = 30 npp = 30 ncplane = 900 Planes per process (smooth): nr3s= 24 npps= 24 ncplanes= 576 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 30 595 9841 24 283 3143 91 609 Calculation of q = 1.0000000 0.0000000 0.0000000 Planes per process (thick) : nr3 = 30 npp = 30 ncplane = 900 Planes per process (smooth): nr3s= 24 npps= 24 ncplanes= 576 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 30 595 9841 24 283 3143 121 893 bravais-lattice index = 2 lattice parameter (a_0) = 7.6660 a.u. unit-cell volume = 112.6280 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 11.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 35.0000 Ry charge density cutoff = 300.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) EXX-fraction = 0.00 Non magnetic calculation with spin-orbit celldm(1)= 7.666000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Au read from file Au.rel-pz-paw_kj.UPF Pseudo is Projector augmented-wave + core cor, Zval = 11.0 Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution) Shape of augmentation charge: PSQ Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Au 11.00 196.96655 Au( 1.00) 48 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 Au tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 40 gaussian broad. (Ry)= 0.0400 ngauss = 1 cart. coord. in units 2pi/a_0 k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500 k( 2) = ( 0.8750000 0.1250000 0.1250000), wk = 0.0000000 k( 3) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0625000 k( 4) = ( 0.6250000 0.3750000 -0.1250000), wk = 0.0000000 k( 5) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0625000 k( 6) = ( 1.3750000 -0.3750000 0.6250000), wk = 0.0000000 k( 7) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0625000 k( 8) = ( 1.1250000 -0.1250000 0.3750000), wk = 0.0000000 k( 9) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0625000 k( 10) = ( 0.8750000 0.6250000 0.1250000), wk = 0.0000000 k( 11) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0625000 k( 12) = ( 1.6250000 -0.1250000 0.8750000), wk = 0.0000000 k( 13) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0625000 k( 14) = ( 1.3750000 0.1250000 0.6250000), wk = 0.0000000 k( 15) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0625000 k( 16) = ( 0.8750000 -0.8750000 0.1250000), wk = 0.0000000 k( 17) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500 k( 18) = ( 0.6250000 0.3750000 0.3750000), wk = 0.0000000 k( 19) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0625000 k( 20) = ( 1.3750000 -0.3750000 1.1250000), wk = 0.0000000 k( 21) = ( -0.1250000 -0.3750000 0.3750000), wk = 0.0312500 k( 22) = ( 0.8750000 -0.3750000 0.3750000), wk = 0.0000000 k( 23) = ( 0.6250000 0.3750000 -0.3750000), wk = 0.0312500 k( 24) = ( 1.6250000 0.3750000 -0.3750000), wk = 0.0000000 k( 25) = ( 0.3750000 0.1250000 -0.1250000), wk = 0.0312500 k( 26) = ( 1.3750000 0.1250000 -0.1250000), wk = 0.0000000 k( 27) = ( 0.6250000 0.1250000 -0.1250000), wk = 0.0312500 k( 28) = ( 1.6250000 0.1250000 -0.1250000), wk = 0.0000000 k( 29) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0625000 k( 30) = ( 0.8750000 0.8750000 0.6250000), wk = 0.0000000 k( 31) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.0625000 k( 32) = ( 1.8750000 0.6250000 -0.1250000), wk = 0.0000000 k( 33) = ( 0.1250000 0.6250000 0.3750000), wk = 0.0625000 k( 34) = ( 1.1250000 0.6250000 0.3750000), wk = 0.0000000 k( 35) = ( 0.6250000 0.3750000 0.1250000), wk = 0.0625000 k( 36) = ( 1.6250000 0.3750000 0.1250000), wk = 0.0000000 k( 37) = ( -0.8750000 0.1250000 -0.1250000), wk = 0.0312500 k( 38) = ( 0.1250000 0.1250000 -0.1250000), wk = 0.0000000 k( 39) = ( 1.1250000 0.3750000 -0.3750000), wk = 0.0312500 k( 40) = ( 2.1250000 0.3750000 -0.3750000), wk = 0.0000000 G cutoff = 446.5799 ( 9841 G-vectors) FFT grid: ( 30, 30, 30) G cutoff = 208.4039 ( 3143 G-vectors) smooth grid: ( 24, 24, 24) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.24 Mb ( 800, 20) NL pseudopotentials 0.21 Mb ( 400, 34) Each V/rho on FFT grid 0.41 Mb ( 27000) Each G-vector array 0.08 Mb ( 9841) G-vector shells 0.00 Mb ( 151) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.98 Mb ( 800, 80) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.02 Mb ( 34, 2, 20) The potential is recalculated from file : /home/dalcorso/tmp/_ph0Au.save/charge-density.dat Starting wfc are 18 atomic + 2 random wfc Checking if some PAW data can be deallocated... total cpu time spent up to now is 2.93 secs per-process dynamical memory: 27.9 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 9.09E-11, avg # of iterations = 14.2 total cpu time spent up to now is 26.23 secs End of band structure calculation k =-0.1250 0.1250 0.1250 band energies (ev): 6.4062 6.4062 10.6221 10.6221 10.7066 10.7066 11.9335 11.9335 12.9483 12.9483 13.1560 13.1560 31.9172 31.9172 32.8940 32.8940 35.5687 35.5687 36.5512 36.5512 k = 0.8750 0.1250 0.1250 band energies (ev): 8.9336 8.9336 9.2538 9.2538 12.9211 12.9211 13.6018 13.6018 14.5410 14.5410 17.1199 17.1199 22.6293 22.6293 25.5058 25.5058 27.5802 27.5802 34.2842 34.2842 k =-0.3750 0.3750-0.1250 band energies (ev): 8.5027 8.5027 10.5479 10.5479 10.9417 10.9417 12.1383 12.1383 12.8982 12.8982 14.3202 14.3202 25.8425 25.8425 30.6839 30.6839 33.8623 33.8623 37.4672 37.4672 k = 0.6250 0.3750-0.1250 band energies (ev): 9.4157 9.4157 10.3807 10.3807 10.8935 10.8935 12.4891 12.4891 13.6561 13.6561 16.0181 16.0181 23.0412 23.0412 28.0460 28.0460 30.9462 30.9462 35.4363 35.4363 k = 0.3750-0.3750 0.6250 band energies (ev): 8.7867 8.7867 10.5079 10.5079 11.7134 11.7134 12.5209 12.5209 14.1841 14.1841 16.3366 16.3366 19.7669 19.7669 30.7327 30.7327 32.1095 32.1095 33.2173 33.2173 k = 1.3750-0.3750 0.6250 band energies (ev): 8.7867 8.7867 10.5079 10.5079 11.7134 11.7134 12.5209 12.5209 14.1841 14.1841 16.3366 16.3366 19.7669 19.7669 30.7327 30.7327 32.1095 32.1095 33.2173 33.2173 k = 0.1250-0.1250 0.3750 band energies (ev): 7.6802 7.6802 10.3030 10.3030 10.9489 10.9489 12.2875 12.2875 12.7620 12.7620 13.5563 13.5563 29.2220 29.2220 33.0612 33.0612 33.3980 33.3980 35.8539 35.8539 k = 1.1250-0.1250 0.3750 band energies (ev): 9.5612 9.5612 9.9956 9.9956 11.3471 11.3471 13.0245 13.0245 14.2398 14.2398 19.1959 19.1959 21.1711 21.1711 24.8293 24.8293 27.4713 27.4713 36.3249 36.3249 k =-0.1250 0.6250 0.1250 band energies (ev): 9.0441 9.0441 9.7126 9.7126 11.4268 11.4268 12.8710 12.8710 13.7613 13.7613 14.5224 14.5224 26.0550 26.0550 29.3971 29.3971 30.6295 30.6295 33.8515 33.8515 k = 0.8750 0.6250 0.1250 band energies (ev): 9.5612 9.5612 9.9956 9.9956 11.3471 11.3471 13.0245 13.0245 14.2398 14.2398 19.1959 19.1959 21.1711 21.1711 24.8293 24.8293 27.4713 27.4713 36.3249 36.3249 k = 0.6250-0.1250 0.8750 band energies (ev): 9.5612 9.5612 9.9956 9.9956 11.3471 11.3471 13.0245 13.0245 14.2398 14.2398 19.1959 19.1959 21.1711 21.1711 24.8293 24.8293 27.4713 27.4713 36.3249 36.3249 k = 1.6250-0.1250 0.8750 band energies (ev): 9.5612 9.5612 9.9956 9.9956 11.3471 11.3471 13.0245 13.0245 14.2398 14.2398 19.1959 19.1959 21.1711 21.1711 24.8293 24.8293 27.4713 27.4713 36.3249 36.3249 k = 0.3750 0.1250 0.6250 band energies (ev): 9.4157 9.4157 10.3807 10.3807 10.8935 10.8935 12.4891 12.4891 13.6561 13.6561 16.0181 16.0181 23.0412 23.0412 28.0460 28.0460 30.9462 30.9462 35.4363 35.4363 k = 1.3750 0.1250 0.6250 band energies (ev): 9.5214 9.5214 10.3476 10.3476 11.4231 11.4231 12.4138 12.4138 13.8023 13.8023 17.9831 17.9831 20.8995 20.8995 25.9885 25.9885 31.7109 31.7109 33.3295 33.3295 k =-0.1250-0.8750 0.1250 band energies (ev): 8.9336 8.9336 9.2538 9.2538 12.9211 12.9211 13.6018 13.6018 14.5410 14.5410 17.1199 17.1199 22.6293 22.6293 25.5058 25.5058 27.5802 27.5802 34.2842 34.2842 k = 0.8750-0.8750 0.1250 band energies (ev): 8.9336 8.9336 9.2538 9.2538 12.9211 12.9211 13.6018 13.6018 14.5410 14.5410 17.1199 17.1199 22.6293 22.6293 25.5058 25.5058 27.5802 27.5802 34.2842 34.2842 k =-0.3750 0.3750 0.3750 band energies (ev): 8.3735 8.3735 10.6002 10.6002 11.8248 11.8248 12.4557 12.4557 13.6700 13.6700 14.1630 14.1630 22.3390 22.3390 31.6435 31.6435 33.9030 33.9030 35.6464 35.6464 k = 0.6250 0.3750 0.3750 band energies (ev): 8.7867 8.7867 10.5079 10.5079 11.7134 11.7134 12.5209 12.5209 14.1841 14.1841 16.3366 16.3366 19.7669 19.7669 30.7327 30.7327 32.1095 32.1095 33.2173 33.2173 k = 0.3750-0.3750 1.1250 band energies (ev): 9.5214 9.5214 10.3476 10.3476 11.4231 11.4231 12.4138 12.4138 13.8023 13.8023 17.9831 17.9831 20.8995 20.8995 25.9885 25.9885 31.7109 31.7109 33.3295 33.3295 k = 1.3750-0.3750 1.1250 band energies (ev): 9.4157 9.4157 10.3807 10.3807 10.8935 10.8935 12.4891 12.4891 13.6561 13.6561 16.0181 16.0181 23.0412 23.0412 28.0460 28.0460 30.9462 30.9462 35.4363 35.4363 k =-0.1250-0.3750 0.3750 band energies (ev): 8.5027 8.5027 10.5479 10.5479 10.9417 10.9417 12.1383 12.1383 12.8982 12.8982 14.3202 14.3202 25.8425 25.8425 30.6839 30.6839 33.8623 33.8623 37.4672 37.4672 k = 0.8750-0.3750 0.3750 band energies (ev): 9.5214 9.5214 10.3476 10.3476 11.4231 11.4231 12.4138 12.4138 13.8023 13.8023 17.9831 17.9831 20.8995 20.8995 25.9885 25.9885 31.7109 31.7109 33.3295 33.3295 k = 0.6250 0.3750-0.3750 band energies (ev): 8.7867 8.7867 10.5079 10.5079 11.7134 11.7134 12.5209 12.5209 14.1841 14.1841 16.3366 16.3366 19.7669 19.7669 30.7327 30.7327 32.1095 32.1095 33.2173 33.2173 k = 1.6250 0.3750-0.3750 band energies (ev): 8.3735 8.3735 10.6002 10.6002 11.8248 11.8248 12.4557 12.4557 13.6700 13.6700 14.1630 14.1630 22.3390 22.3390 31.6435 31.6435 33.9030 33.9030 35.6464 35.6464 k = 0.3750 0.1250-0.1250 band energies (ev): 7.6802 7.6802 10.3030 10.3030 10.9489 10.9489 12.2875 12.2875 12.7620 12.7620 13.5563 13.5563 29.2220 29.2220 33.0612 33.0612 33.3980 33.3980 35.8539 35.8539 k = 1.3750 0.1250-0.1250 band energies (ev): 9.0441 9.0441 9.7126 9.7126 11.4268 11.4268 12.8710 12.8710 13.7613 13.7613 14.5224 14.5224 26.0550 26.0550 29.3971 29.3971 30.6295 30.6295 33.8515 33.8515 k = 0.6250 0.1250-0.1250 band energies (ev): 9.0441 9.0441 9.7126 9.7126 11.4268 11.4268 12.8710 12.8710 13.7613 13.7613 14.5224 14.5224 26.0550 26.0550 29.3971 29.3971 30.6295 30.6295 33.8515 33.8515 k = 1.6250 0.1250-0.1250 band energies (ev): 7.6802 7.6802 10.3030 10.3030 10.9489 10.9489 12.2875 12.2875 12.7620 12.7620 13.5563 13.5563 29.2220 29.2220 33.0612 33.0612 33.3980 33.3980 35.8539 35.8539 k =-0.1250 0.8750 0.6250 band energies (ev): 9.5612 9.5612 9.9956 9.9956 11.3471 11.3471 13.0245 13.0245 14.2398 14.2398 19.1959 19.1959 21.1711 21.1711 24.8293 24.8293 27.4713 27.4713 36.3249 36.3249 k = 0.8750 0.8750 0.6250 band energies (ev): 7.6802 7.6802 10.3030 10.3030 10.9489 10.9489 12.2875 12.2875 12.7620 12.7620 13.5563 13.5563 29.2220 29.2220 33.0612 33.0612 33.3980 33.3980 35.8539 35.8539 k = 0.8750 0.6250-0.1250 band energies (ev): 9.5612 9.5612 9.9956 9.9956 11.3471 11.3471 13.0245 13.0245 14.2398 14.2398 19.1959 19.1959 21.1711 21.1711 24.8293 24.8293 27.4713 27.4713 36.3249 36.3249 k = 1.8750 0.6250-0.1250 band energies (ev): 9.0441 9.0441 9.7126 9.7126 11.4268 11.4268 12.8710 12.8710 13.7613 13.7613 14.5224 14.5224 26.0550 26.0550 29.3971 29.3971 30.6295 30.6295 33.8515 33.8515 k = 0.1250 0.6250 0.3750 band energies (ev): 9.4157 9.4157 10.3807 10.3807 10.8935 10.8935 12.4891 12.4891 13.6561 13.6561 16.0181 16.0181 23.0412 23.0412 28.0460 28.0460 30.9462 30.9462 35.4363 35.4363 k = 1.1250 0.6250 0.3750 band energies (ev): 9.4157 9.4157 10.3807 10.3807 10.8935 10.8935 12.4891 12.4891 13.6561 13.6561 16.0181 16.0181 23.0412 23.0412 28.0460 28.0460 30.9462 30.9462 35.4363 35.4363 k = 0.6250 0.3750 0.1250 band energies (ev): 9.4157 9.4157 10.3807 10.3807 10.8935 10.8935 12.4891 12.4891 13.6561 13.6561 16.0181 16.0181 23.0412 23.0412 28.0460 28.0460 30.9462 30.9462 35.4363 35.4363 k = 1.6250 0.3750 0.1250 band energies (ev): 8.5027 8.5027 10.5479 10.5479 10.9417 10.9417 12.1383 12.1383 12.8982 12.8982 14.3202 14.3202 25.8425 25.8425 30.6839 30.6839 33.8623 33.8623 37.4672 37.4672 k =-0.8750 0.1250-0.1250 band energies (ev): 8.9336 8.9336 9.2538 9.2538 12.9211 12.9211 13.6018 13.6018 14.5410 14.5410 17.1199 17.1199 22.6293 22.6293 25.5058 25.5058 27.5802 27.5802 34.2842 34.2842 k = 0.1250 0.1250-0.1250 band energies (ev): 6.4062 6.4062 10.6221 10.6221 10.7066 10.7066 11.9335 11.9335 12.9483 12.9483 13.1560 13.1560 31.9172 31.9172 32.8940 32.8940 35.5687 35.5687 36.5512 36.5512 k = 1.1250 0.3750-0.3750 band energies (ev): 9.5214 9.5214 10.3476 10.3476 11.4231 11.4231 12.4138 12.4138 13.8023 13.8023 17.9831 17.9831 20.8995 20.8995 25.9885 25.9885 31.7109 31.7109 33.3295 33.3295 k = 2.1250 0.3750-0.3750 band energies (ev): 8.5027 8.5027 10.5479 10.5479 10.9417 10.9417 12.1383 12.1383 12.8982 12.8982 14.3202 14.3202 25.8425 25.8425 30.6839 30.6839 33.8623 33.8623 37.4672 37.4672 the Fermi energy is 16.1641 ev Writing output data file Au.save bravais-lattice index = 2 lattice parameter (a_0) = 7.6660 a.u. unit-cell volume = 112.6280 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 35.0000 Ry charge density cut-off = 300.0000 Ry convergence threshold = 1.0E-14 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) EXX-fraction = 0.00 Non magnetic calculation with spin-orbit celldm(1)= 7.66600 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Au 196.9666 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 1.0000000 0.0000000 0.0000000 ) 17 Sym.Ops. (with q -> -q+G ) G cutoff = 446.5799 ( 9841 G-vectors) FFT grid: ( 30, 30, 30) G cutoff = 208.4039 ( 3143 G-vectors) smooth grid: ( 24, 24, 24) number of k points= 40 gaussian broad. (Ry)= 0.0400 ngauss = 1 cart. coord. in units 2pi/a_0 k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500 k( 2) = ( 0.8750000 0.1250000 0.1250000), wk = 0.0000000 k( 3) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0625000 k( 4) = ( 0.6250000 0.3750000 -0.1250000), wk = 0.0000000 k( 5) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0625000 k( 6) = ( 1.3750000 -0.3750000 0.6250000), wk = 0.0000000 k( 7) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0625000 k( 8) = ( 1.1250000 -0.1250000 0.3750000), wk = 0.0000000 k( 9) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0625000 k( 10) = ( 0.8750000 0.6250000 0.1250000), wk = 0.0000000 k( 11) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0625000 k( 12) = ( 1.6250000 -0.1250000 0.8750000), wk = 0.0000000 k( 13) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0625000 k( 14) = ( 1.3750000 0.1250000 0.6250000), wk = 0.0000000 k( 15) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0625000 k( 16) = ( 0.8750000 -0.8750000 0.1250000), wk = 0.0000000 k( 17) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500 k( 18) = ( 0.6250000 0.3750000 0.3750000), wk = 0.0000000 k( 19) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0625000 k( 20) = ( 1.3750000 -0.3750000 1.1250000), wk = 0.0000000 k( 21) = ( -0.1250000 -0.3750000 0.3750000), wk = 0.0312500 k( 22) = ( 0.8750000 -0.3750000 0.3750000), wk = 0.0000000 k( 23) = ( 0.6250000 0.3750000 -0.3750000), wk = 0.0312500 k( 24) = ( 1.6250000 0.3750000 -0.3750000), wk = 0.0000000 k( 25) = ( 0.3750000 0.1250000 -0.1250000), wk = 0.0312500 k( 26) = ( 1.3750000 0.1250000 -0.1250000), wk = 0.0000000 k( 27) = ( 0.6250000 0.1250000 -0.1250000), wk = 0.0312500 k( 28) = ( 1.6250000 0.1250000 -0.1250000), wk = 0.0000000 k( 29) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0625000 k( 30) = ( 0.8750000 0.8750000 0.6250000), wk = 0.0000000 k( 31) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.0625000 k( 32) = ( 1.8750000 0.6250000 -0.1250000), wk = 0.0000000 k( 33) = ( 0.1250000 0.6250000 0.3750000), wk = 0.0625000 k( 34) = ( 1.1250000 0.6250000 0.3750000), wk = 0.0000000 k( 35) = ( 0.6250000 0.3750000 0.1250000), wk = 0.0625000 k( 36) = ( 1.6250000 0.3750000 0.1250000), wk = 0.0000000 k( 37) = ( -0.8750000 0.1250000 -0.1250000), wk = 0.0312500 k( 38) = ( 0.1250000 0.1250000 -0.1250000), wk = 0.0000000 k( 39) = ( 1.1250000 0.3750000 -0.3750000), wk = 0.0312500 k( 40) = ( 2.1250000 0.3750000 -0.3750000), wk = 0.0000000 PseudoPot. # 1 for Au read from file Au.rel-pz-paw_kj.UPF Pseudo is Projector augmented-wave + core cor, Zval = 11.0 Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution) Shape of augmentation charge: PSQ Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients Atomic displacements: There are 2 irreducible representations Representation 1 2 modes -E_u X_5' M_5' To be done Representation 2 1 modes -A_2u X_4' M_4' To be done Alpha used in Ewald sum = 2.8000 PHONON : 46.79s CPU time, 47.46s WALL time Representation # 1 modes # 1 2 Self-consistent Calculation iter # 1 total cpu time : 61.6 secs av.it.: 6.2 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.862E-05 iter # 2 total cpu time : 77.5 secs av.it.: 10.0 thresh= 0.294E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.682E-06 iter # 3 total cpu time : 93.0 secs av.it.: 9.7 thresh= 0.826E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.564E-09 iter # 4 total cpu time : 109.0 secs av.it.: 10.1 thresh= 0.238E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.286E-11 iter # 5 total cpu time : 124.1 secs av.it.: 9.4 thresh= 0.169E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.364E-13 iter # 6 total cpu time : 139.0 secs av.it.: 9.2 thresh= 0.191E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.360E-15 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 146.6 secs av.it.: 6.9 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.401E-03 iter # 2 total cpu time : 154.1 secs av.it.: 9.0 thresh= 0.200E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.311E-03 iter # 3 total cpu time : 161.3 secs av.it.: 8.3 thresh= 0.176E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.612E-08 iter # 4 total cpu time : 169.0 secs av.it.: 9.1 thresh= 0.782E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.278E-09 iter # 5 total cpu time : 176.4 secs av.it.: 8.8 thresh= 0.167E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.963E-12 iter # 6 total cpu time : 183.9 secs av.it.: 8.7 thresh= 0.981E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.309E-14 End of self-consistent calculation Convergence has been achieved Number of q in the star = 3 List of q in the star: 1 1.000000000 0.000000000 0.000000000 2 0.000000000 0.000000000 1.000000000 3 0.000000000 1.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 1.000000000 0.000000000 0.000000000 ) ************************************************************************** omega( 1) = 2.576241 [THz] = 85.934720 [cm-1] omega( 2) = 2.576241 [THz] = 85.934720 [cm-1] omega( 3) = 4.652305 [THz] = 155.185235 [cm-1] ************************************************************************** Mode symmetry, D_4h(4/mmm) point group: omega( 1 - 2) = 85.9 [cm-1] --> E_u X_5' M_5' omega( 3 - 3) = 155.2 [cm-1] --> A_2u X_4' M_4' ************************************************************************** init_run : 2.92s CPU 2.93s WALL ( 1 calls) electrons : 22.98s CPU 23.30s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.24s CPU 0.25s WALL ( 1 calls) Called by electrons: c_bands : 22.98s CPU 23.30s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 2 calls) newd : 0.36s CPU 0.36s WALL ( 2 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.17s WALL ( 400 calls) cegterg : 20.70s CPU 20.81s WALL ( 40 calls) Called by *egterg: h_psi : 15.58s CPU 15.71s WALL ( 647 calls) s_psi : 10.26s CPU 10.27s WALL ( 8967 calls) g_psi : 0.27s CPU 0.27s WALL ( 567 calls) cdiaghg : 1.67s CPU 1.69s WALL ( 607 calls) Called by h_psi: add_vuspsi : 4.73s CPU 4.70s WALL ( 4627 calls) General routines calbec : 9.67s CPU 9.69s WALL ( 9907 calls) cft3s : 91.41s CPU 91.88s WALL ( 221273 calls) interpolate : 0.02s CPU 0.02s WALL ( 8 calls) davcio : 0.02s CPU 1.33s WALL ( 1823 calls) Parallel routines PAW routines PAW_pot : 0.42s CPU 0.43s WALL ( 2 calls) PHONON : 3m 1.55s CPU time, 3m 4.28s WALL time INITIALIZATION: phq_setup : 0.02s CPU 0.02s WALL ( 1 calls) phq_init : 16.00s CPU 16.12s WALL ( 1 calls) phq_init : 16.00s CPU 16.12s WALL ( 1 calls) set_drhoc : 1.63s CPU 1.68s WALL ( 3 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 4.33s CPU 4.34s WALL ( 2 calls) newd : 0.36s CPU 0.36s WALL ( 2 calls) dvanqq : 1.28s CPU 1.29s WALL ( 1 calls) drho : 12.09s CPU 12.13s WALL ( 1 calls) DYNAMICAL MATRIX: dynmat0 : 1.72s CPU 1.77s WALL ( 1 calls) phqscf : 134.75s CPU 136.81s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 134.75s CPU 136.81s WALL ( 1 calls) solve_linter : 133.84s CPU 135.88s WALL ( 2 calls) drhodv : 0.90s CPU 0.92s WALL ( 2 calls) dynmat0 : 1.72s CPU 1.77s WALL ( 1 calls) dynmat_us : 0.63s CPU 0.63s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmatcc : 1.09s CPU 1.14s WALL ( 1 calls) dynmat_us : 0.63s CPU 0.63s WALL ( 1 calls) addusdynmat : 0.03s CPU 0.03s WALL ( 1 calls) phqscf : 134.75s CPU 136.81s WALL ( 1 calls) solve_linter : 133.84s CPU 135.88s WALL ( 2 calls) solve_linter : 133.84s CPU 135.88s WALL ( 2 calls) dvqpsi_us : 3.92s CPU 3.94s WALL ( 60 calls) ortho : 1.92s CPU 1.93s WALL ( 360 calls) cgsolve : 94.09s CPU 94.67s WALL ( 360 calls) incdrhoscf : 8.56s CPU 8.62s WALL ( 360 calls) addusddens : 4.81s CPU 4.82s WALL ( 14 calls) vpsifft : 6.63s CPU 6.66s WALL ( 300 calls) dv_of_drho : 0.13s CPU 0.12s WALL ( 18 calls) mix_pot : 0.05s CPU 0.12s WALL ( 12 calls) psymdvscf : 0.35s CPU 0.35s WALL ( 12 calls) newdq : 5.66s CPU 5.67s WALL ( 12 calls) adddvscf : 0.99s CPU 0.99s WALL ( 300 calls) drhodvus : 0.00s CPU 0.00s WALL ( 2 calls) dvqpsi_us : 3.92s CPU 3.94s WALL ( 60 calls) dvqpsi_us_on : 1.39s CPU 1.40s WALL ( 60 calls) cgsolve : 94.09s CPU 94.67s WALL ( 360 calls) ch_psi : 92.98s CPU 93.55s WALL ( 3980 calls) ch_psi : 92.98s CPU 93.55s WALL ( 3980 calls) h_psiq : 82.31s CPU 82.82s WALL ( 3980 calls) last : 10.50s CPU 10.54s WALL ( 3980 calls) h_psiq : 82.31s CPU 82.82s WALL ( 3980 calls) firstfft : 35.51s CPU 35.69s WALL ( 38606 calls) secondfft : 32.39s CPU 32.62s WALL ( 38606 calls) add_vuspsi : 4.73s CPU 4.70s WALL ( 4627 calls) incdrhoscf : 8.56s CPU 8.62s WALL ( 360 calls) drhodvus : 0.00s CPU 0.00s WALL ( 2 calls) General routines calbec : 9.67s CPU 9.69s WALL ( 9907 calls) cft3s : 91.41s CPU 91.88s WALL ( 221273 calls) cinterpolate : 0.09s CPU 0.09s WALL ( 39 calls) davcio : 0.02s CPU 1.33s WALL ( 1823 calls) write_rec : 0.05s CPU 0.09s WALL ( 14 calls) PHonon/examples/example11/run_example0000755000700200004540000000725412053145632017147 0ustar marsamoscm#!/bin/sh ############################################################################### ## ## HIGH VERBOSITY EXAMPLE ## ############################################################################### # run from directory where this script is cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname EXAMPLE_DIR=`pwd` # check whether echo has the -e option if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi $ECHO $ECHO "$EXAMPLE_DIR : starting" $ECHO $ECHO "This example calculates the phonon modes of relativistic Au" $ECHO "at the gamma and X points with PAW in the noncollinear and " $ECHO "spin-orbit case." $ECHO # set the needed environment variables . ../../../environment_variables # required executables and pseudopotentials BIN_LIST="pw.x ph.x" PSEUDO_LIST="Au.rel-pz-kjpaw.UPF" $ECHO $ECHO " executables directory: $BIN_DIR" $ECHO " pseudo directory: $PSEUDO_DIR" $ECHO " temporary directory: $TMP_DIR" $ECHO " checking that needed directories and files exist...\c" # check for directories for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do if test ! -d $DIR ; then $ECHO $ECHO "ERROR: $DIR not existent or not a directory" $ECHO "Aborting" exit 1 fi done for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do if test ! -d $DIR ; then mkdir $DIR fi done cd $EXAMPLE_DIR/results # check for executables for FILE in $BIN_LIST ; do if test ! -x $BIN_DIR/$FILE ; then $ECHO $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable" $ECHO "Aborting" exit 1 fi done # check for pseudopotentials for FILE in $PSEUDO_LIST ; do if test ! -r $PSEUDO_DIR/$FILE ; then $ECHO $ECHO "Downloading $FILE to $PSEUDO_DIR...\c" $WGET $PSEUDO_DIR/$FILE $NETWORK_PSEUDO/$FILE 2> /dev/null fi if test $? != 0; then $ECHO $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable" $ECHO "Aborting" exit 1 fi done $ECHO " done" # how to run executables PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX" PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX" $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO " running ph.x as: $PH_COMMAND" $ECHO # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/* $ECHO " done" # self-consistent calculation for Au with PAW-PP cat > Au.scf_pz.in << EOF &control calculation='scf', restart_mode='from_scratch', prefix='Au', pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' / &system ibrav = 2, celldm(1) =7.666, nat= 1, ntyp= 1, noncolin=.true., lspinorb=.true., occupations='smearing', smearing='mp', degauss=0.04, ecutwfc = 35.0 ecutrho = 300.0 / &electrons mixing_beta = 0.7 conv_thr = 1.0d-9 / ATOMIC_SPECIES Au 0.0 Au.rel-pz-kjpaw.UPF ATOMIC_POSITIONS Au 0.00 0.00 0.00 K_POINTS AUTOMATIC 4 4 4 1 1 1 EOF $ECHO " running the scf calculation for Au with PAW and spin-orbit...\c" $PW_COMMAND < Au.scf_pz.in > Au.scf_pz.out check_failure $? $ECHO " done" # phonon calculation at G cat > Au.phG_pz.in << EOF phonons of Au at Gamma &inputph tr2_ph=1.0d-14, prefix='Au', fildyn='Aug.dyn', outdir='$TMP_DIR/' / 0.0 0.0 0.0 EOF $ECHO " running ph.x for Au at Gamma with PAW and spin-orbit...\c" $PH_COMMAND < Au.phG_pz.in > Au.phG_pz.out check_failure $? $ECHO " done" # phonon calculation at X cat > Au.phX_pz.in << EOF phonons of Au at X &inputph tr2_ph=1.0d-14, prefix='Au', fildyn='AuX.dyn', outdir='$TMP_DIR/' / 1.0 0.0 0.0 EOF $ECHO " running ph.x for Au at X with PAW and spin-orbit...\c" $PH_COMMAND < Au.phX_pz.in > Au.phX_pz.out check_failure $? $ECHO " done" $ECHO $ECHO "$EXAMPLE_DIR: done" PHonon/examples/example11/run_xml_example0000644000700200004540000001203712053145632020017 0ustar marsamoscm#!/bin/sh ############################################################################### ## ## HIGH VERBOSITY EXAMPLE ## ############################################################################### # run from directory where this script is cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname EXAMPLE_DIR=`pwd` # check whether echo has the -e option if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi $ECHO $ECHO "$EXAMPLE_DIR : starting" $ECHO $ECHO "This example calculates the phonon modes of relativistic Au at the gamma and X points" $ECHO " with PAW in the noncollinear and spin-orbit case." $ECHO # set the needed environment variables . ../../../environment_variables # required executables and pseudopotentials BIN_LIST="pw.x ph.x" PSEUDO_LIST="Au.rel-pz-kjpaw.UPF" $ECHO $ECHO " executables directory: $BIN_DIR" $ECHO " pseudo directory: $PSEUDO_DIR" $ECHO " temporary directory: $TMP_DIR" $ECHO " checking that needed directories and files exist...\c" # check for directories for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do if test ! -d $DIR ; then $ECHO $ECHO "ERROR: $DIR not existent or not a directory" $ECHO "Aborting" exit 1 fi done for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do if test ! -d $DIR ; then mkdir $DIR fi done cd $EXAMPLE_DIR/results # check for executables for FILE in $BIN_LIST ; do if test ! -x $BIN_DIR/$FILE ; then $ECHO $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable" $ECHO "Aborting" exit 1 fi done # check for pseudopotentials for FILE in $PSEUDO_LIST ; do if test ! -r $PSEUDO_DIR/$FILE ; then $ECHO $ECHO "Downloading $FILE to $PSEUDO_DIR...\c" $WGET $PSEUDO_DIR/$FILE \ http://www.quantum-espresso.org/pseudo/1.3/UPF/$FILE 2> /dev/null fi if test $? != 0; then $ECHO $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable" $ECHO "Aborting" exit 1 fi done $ECHO " done" # how to run executables PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX" PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX" $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO " running ph.x as: $PH_COMMAND" $ECHO # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/* $ECHO " done" # self-consistent calculation for Au with PAW-PP cat > Au.scf_pz.xml << EOF 0.0 0.0 0.0 0.0 0.0 0.0 Au.rel-pz-kjpaw.UPF 0.00 0.00 0.00 from_scratch $PSEUDO_DIR/ $TMP_DIR 35.0 300.0 0.7 1.0d-9 smearing mp 0.04 true true 4 4 4 1 1 1 EOF $ECHO " running the scf calculation for Au with PAW and spin-orbit...\c" $PW_COMMAND < Au.scf_pz.xml > Au.scf_pz.out check_failure $? $ECHO " done" # phonon calculation at G cat > Au.phG_pz.in << EOF phonons of Au at Gamma &inputph tr2_ph=1.0d-14, prefix='Au', fildyn='Aug.dyn', outdir='$TMP_DIR/' / 0.0 0.0 0.0 EOF $ECHO " running ph.x for Au at Gamma with PAW and spin-orbit...\c" $PH_COMMAND < Au.phG_pz.in > Au.phG_pz.out check_failure $? $ECHO " done" # phonon calculation at X cat > Au.phX_pz.in << EOF phonons of Au at X &inputph tr2_ph=1.0d-14, prefix='Au', fildyn='AuX.dyn', outdir='$TMP_DIR/' / 1.0 0.0 0.0 EOF $ECHO " running ph.x for Au at X with PAW and spin-orbit...\c" $PH_COMMAND < Au.phX_pz.in > Au.phX_pz.out check_failure $? $ECHO " done" $ECHO $ECHO "$EXAMPLE_DIR: done" PHonon/examples/example11/README0000644000700200004540000000061612053145632015555 0ustar marsamoscmThis example tests pw.x and ph.x for the noncollinear/spin-orbit case and PAW. The calculation proceeds as follows: 1) make a self-consistent calculation for Au (input=Au.scf_pz.in, output=Au.scf_pz.out). 2) make a phonon calculation at the Gamma point (input=Au.phG_pz.in, output=Au.phG_pz.out). 3) make a phonon calculation at the X point (input=Au.phX_pz.in, output=Au.phX_pz.out). PHonon/examples/example03/0000755000700200004540000000000012053440301014662 5ustar marsamoscmPHonon/examples/example03/reference/0000755000700200004540000000000012053440303016622 5ustar marsamoscmPHonon/examples/example03/reference/al.scf.out0000644000700200004540000003145312053145632020536 0ustar marsamoscm Program PWSCF v.4.1a starts ... Today is 10Jul2009 at 18:45:16 Parallel version (MPI) Number of processors in use: 1 For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW Current dimensions of program pwscf are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Waiting for input... Subspace diagonalization in iterative solution of the eigenvalue problem: Too few procs for parallel algorithm we need at least 4 procs per pool a serial algorithm will be used Planes per process (thick) : nr3 = 15 npp = 15 ncplane = 225 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 15 121 869 15 121 869 43 181 bravais-lattice index = 2 lattice parameter (a_0) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 3.00 number of Kohn-Sham states= 6 kinetic-energy cutoff = 15.0000 Ry charge density cutoff = 60.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) 48 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 29 gaussian broad. (Ry)= 0.0500 ngauss = 1 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( -0.1250000 0.1250000 -0.1250000), wk = 0.0312500 k( 3) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 4) = ( -0.3750000 0.3750000 -0.3750000), wk = 0.0312500 k( 5) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0156250 k( 6) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0234375 k( 7) = ( -0.1250000 0.3750000 -0.1250000), wk = 0.0937500 k( 8) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0937500 k( 9) = ( 0.6250000 -0.3750000 0.6250000), wk = 0.0937500 k( 10) = ( 0.5000000 -0.2500000 0.5000000), wk = 0.0937500 k( 11) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0937500 k( 12) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0468750 k( 13) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0234375 k( 14) = ( -0.1250000 0.6250000 -0.1250000), wk = 0.0937500 k( 15) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0937500 k( 16) = ( 0.6250000 -0.1250000 0.6250000), wk = 0.0937500 k( 17) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0468750 k( 18) = ( 0.0000000 0.7500000 0.0000000), wk = 0.0234375 k( 19) = ( 0.8750000 -0.1250000 0.8750000), wk = 0.0937500 k( 20) = ( 0.7500000 0.0000000 0.7500000), wk = 0.0468750 k( 21) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0117188 k( 22) = ( -0.2500000 0.5000000 0.0000000), wk = 0.0937500 k( 23) = ( 0.6250000 -0.3750000 0.8750000), wk = 0.1875000 k( 24) = ( 0.5000000 -0.2500000 0.7500000), wk = 0.0937500 k( 25) = ( 0.7500000 -0.2500000 1.0000000), wk = 0.0937500 k( 26) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.1875000 k( 27) = ( 0.5000000 0.0000000 0.7500000), wk = 0.0937500 k( 28) = ( -0.2500000 -1.0000000 0.0000000), wk = 0.0468750 k( 29) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.0234375 G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 113, 6) NL pseudopotentials 0.01 Mb ( 113, 4) Each V/rho on FFT grid 0.05 Mb ( 3375) Each G-vector array 0.01 Mb ( 869) G-vector shells 0.00 Mb ( 31) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 113, 24) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.00 Mb ( 4, 6) Arrays for rho mixing 0.41 Mb ( 3375, 8) Initial potential from superposition of free atoms starting charge 2.99794, renormalised to 3.00000 Starting wfc are 9 atomic wfcs total cpu time spent up to now is 0.19 secs per-process dynamical memory: 4.6 Mb Self-consistent Calculation iteration # 1 ecut= 15.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.00E-04, avg # of iterations = 1.3 total cpu time spent up to now is 0.40 secs total energy = -4.18659614 Ry Harris-Foulkes estimate = -4.18738172 Ry estimated scf accuracy < 0.00592127 Ry iteration # 2 ecut= 15.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-04, avg # of iterations = 1.0 total cpu time spent up to now is 0.49 secs total energy = -4.18659710 Ry Harris-Foulkes estimate = -4.18662522 Ry estimated scf accuracy < 0.00046182 Ry iteration # 3 ecut= 15.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-05, avg # of iterations = 1.1 total cpu time spent up to now is 0.58 secs total energy = -4.18660009 Ry Harris-Foulkes estimate = -4.18660001 Ry estimated scf accuracy < 0.00000030 Ry iteration # 4 ecut= 15.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-08, avg # of iterations = 1.6 total cpu time spent up to now is 0.67 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): -3.1903 21.1794 21.1794 21.1794 22.5562 22.5562 k =-0.1250 0.1250-0.1250 ( 107 PWs) bands (ev): -2.7430 16.7428 20.1791 20.1791 24.1718 24.1718 k =-0.2500 0.2500-0.2500 ( 104 PWs) bands (ev): -1.4190 11.7924 19.3974 19.3974 23.3429 23.3429 k =-0.3750 0.3750-0.3750 ( 99 PWs) bands (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.5000-0.5000 0.5000 ( 108 PWs) bands (ev): 3.5960 3.8204 19.9001 19.9001 19.9676 19.9676 k = 0.0000 0.2500 0.0000 ( 109 PWs) bands (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k =-0.1250 0.3750-0.1250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.2500 0.5000-0.2500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.6250-0.3750 0.6250 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3395 19.1718 23.3122 k = 0.5000-0.2500 0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.3750-0.1250 0.3750 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3020 k = 0.2500 0.0000 0.2500 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3352 22.5315 23.9984 k = 0.0000 0.5000 0.0000 ( 101 PWs) bands (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k =-0.1250 0.6250-0.1250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.7500-0.2500 0.7500 ( 104 PWs) bands (ev): 3.1399 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.6250-0.1250 0.6250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3668 18.2371 26.3747 k = 0.5000 0.0000 0.5000 ( 97 PWs) bands (ev): 1.4602 9.5232 11.1705 17.9587 19.9901 26.2533 k = 0.0000 0.7500 0.0000 ( 104 PWs) bands (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k = 0.8750-0.1250 0.8750 ( 104 PWs) bands (ev): 4.0826 8.6646 10.5468 14.4190 15.7418 20.0604 k = 0.7500 0.0000 0.7500 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.0000-1.0000 0.0000 ( 108 PWs) bands (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k =-0.2500 0.5000 0.0000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.6250-0.3750 0.8750 ( 103 PWs) bands (ev): 1.8825 8.4270 12.9756 15.1044 21.3119 23.4588 k = 0.5000-0.2500 0.7500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.7500-0.2500 1.0000 ( 102 PWs) bands (ev): 2.5828 10.5751 11.2912 12.4301 19.1122 21.2515 k = 0.6250-0.1250 0.8750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.5000 0.0000 0.7500 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5099 13.1697 21.6040 24.9644 k =-0.2500-1.0000 0.0000 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.5000-1.0000 0.0000 ( 108 PWs) bands (ev): 7.4165 7.4165 8.3728 9.6366 24.4642 24.8680 the Fermi energy is 8.1818 ev ! total energy = -4.18660012 Ry Harris-Foulkes estimate = -4.18660012 Ry estimated scf accuracy < 4.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 2.93990535 Ry hartree contribution = 0.01009312 Ry xc contribution = -1.63485450 Ry ewald contribution = -5.50183453 Ry smearing contrib. (-TS) = 0.00009045 Ry convergence has been achieved in 4 iterations Writing output data file al.save PWSCF : 0.81s CPU time, 0.87s wall time init_run : 0.07s CPU electrons : 0.48s CPU Called by init_run: wfcinit : 0.05s CPU potinit : 0.00s CPU Called by electrons: c_bands : 0.39s CPU ( 5 calls, 0.079 s avg) sum_band : 0.08s CPU ( 5 calls, 0.016 s avg) v_of_rho : 0.00s CPU ( 5 calls, 0.001 s avg) mix_rho : 0.00s CPU ( 5 calls, 0.000 s avg) Called by c_bands: init_us_2 : 0.01s CPU ( 319 calls, 0.000 s avg) cegterg : 0.39s CPU ( 145 calls, 0.003 s avg) Called by *egterg: h_psi : 0.36s CPU ( 395 calls, 0.001 s avg) g_psi : 0.01s CPU ( 221 calls, 0.000 s avg) cdiaghg : 0.04s CPU ( 337 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.00s CPU ( 395 calls, 0.000 s avg) General routines calbec : 0.01s CPU ( 395 calls, 0.000 s avg) cft3s : 0.37s CPU ( 5274 calls, 0.000 s avg) davcio : 0.00s CPU ( 464 calls, 0.000 s avg) Parallel routines PHonon/examples/example03/reference/al.elph.out0000644000700200004540000153722312053145632020722 0ustar marsamoscm Program PHONON v.4.1a starts ... Today is 10Jul2009 at 18:45:17 Parallel version (MPI) Number of processors in use: 1 Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 15 npp = 15 ncplane = 225 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 15 121 869 15 121 869 43 181 Dynamical matrices for ( 4, 4, 4,) uniform grid of q-points ( 8q-points): N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 bravais-lattice index = 2 lattice parameter (a_0) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 15.0000 Ry charge density cut-off = 60.0000 Ry convergence threshold = 1.0E-10 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 49 Sym.Ops. (with q -> -q+G ) G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 29 gaussian broad. (Ry)= 0.0500 ngauss = 1 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 1 irreducible representations Representation 1 3 modes -T_1u G_15 G_4- To be done PHONON : 0.71s CPU time, 0.75s wall time Alpha used in Ewald sum = 0.7000 Representation # 1 modes # 1 2 3 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -0.1605E-34 0.6269E-37 Pert. # 2: Fermi energy shift (Ry) = -0.4012E-34 -0.7837E-38 Pert. # 3: Fermi energy shift (Ry) = 0.1605E-34 -0.9404E-37 iter # 1 total cpu time : 1.0 secs av.it.: 3.3 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.143E-07 Pert. # 1: Fermi energy shift (Ry) = -0.2407E-34 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = 0.2407E-34 0.4898E-39 Pert. # 3: Fermi energy shift (Ry) = -0.8025E-35 -0.8571E-39 iter # 2 total cpu time : 1.2 secs av.it.: 5.7 thresh= 0.120E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.149E-08 Pert. # 1: Fermi energy shift (Ry) = 0.2054E-32 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = -0.4622E-32 0.2755E-39 Pert. # 3: Fermi energy shift (Ry) = -0.8217E-32 0.2449E-39 iter # 3 total cpu time : 1.5 secs av.it.: 5.3 thresh= 0.386E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.185E-12 End of self-consistent calculation Convergence has been achieved Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** omega( 1) = 0.185811 [THz] = 6.198018 [cm-1] omega( 2) = 0.185811 [THz] = 6.198018 [cm-1] omega( 3) = 0.185811 [THz] = 6.198018 [cm-1] ************************************************************************** Mode symmetry, O_h (m-3m) point group: omega( 1 - 3) = 6.2 [cm-1] --> T_1u G_15 G_4- I ************************************************************************** electron-phonon interaction ... Gaussian Broadening: 0.005 Ry, ngauss= 0 DOS = 1.338727 states/spin/Ry/Unit Cell at Ef= 8.321708 eV lambda( 1)= 0.0000 gamma= 0.00 GHz lambda( 2)= 0.0000 gamma= 0.00 GHz lambda( 3)= 0.0000 gamma= 0.00 GHz Gaussian Broadening: 0.010 Ry, ngauss= 0 DOS = 1.881758 states/spin/Ry/Unit Cell at Ef= 8.327073 eV lambda( 1)= 0.0000 gamma= 0.00 GHz lambda( 2)= 0.0000 gamma= 0.00 GHz lambda( 3)= 0.0000 gamma= 0.00 GHz Gaussian Broadening: 0.015 Ry, ngauss= 0 DOS = 2.123245 states/spin/Ry/Unit Cell at Ef= 8.328546 eV lambda( 1)= 0.0000 gamma= 0.00 GHz lambda( 2)= 0.0000 gamma= 0.00 GHz lambda( 3)= 0.0000 gamma= 0.00 GHz Gaussian Broadening: 0.020 Ry, ngauss= 0 DOS = 2.249757 states/spin/Ry/Unit Cell at Ef= 8.324245 eV lambda( 1)= 0.0000 gamma= 0.02 GHz lambda( 2)= 0.0000 gamma= 0.03 GHz lambda( 3)= 0.0000 gamma= 0.03 GHz Gaussian Broadening: 0.025 Ry, ngauss= 0 DOS = 2.329820 states/spin/Ry/Unit Cell at Ef= 8.317788 eV lambda( 1)= 0.0000 gamma= 0.08 GHz lambda( 2)= 0.0000 gamma= 0.10 GHz lambda( 3)= 0.0000 gamma= 0.10 GHz Gaussian Broadening: 0.030 Ry, ngauss= 0 DOS = 2.396042 states/spin/Ry/Unit Cell at Ef= 8.311222 eV lambda( 1)= 0.0000 gamma= 0.16 GHz lambda( 2)= 0.0000 gamma= 0.18 GHz lambda( 3)= 0.0000 gamma= 0.18 GHz Gaussian Broadening: 0.035 Ry, ngauss= 0 DOS = 2.455235 states/spin/Ry/Unit Cell at Ef= 8.305187 eV lambda( 1)= 0.0000 gamma= 0.24 GHz lambda( 2)= 0.0000 gamma= 0.27 GHz lambda( 3)= 0.0000 gamma= 0.27 GHz Gaussian Broadening: 0.040 Ry, ngauss= 0 DOS = 2.507879 states/spin/Ry/Unit Cell at Ef= 8.299881 eV lambda( 1)= 0.0000 gamma= 0.34 GHz lambda( 2)= 0.0000 gamma= 0.39 GHz lambda( 3)= 0.0000 gamma= 0.38 GHz Gaussian Broadening: 0.045 Ry, ngauss= 0 DOS = 2.552970 states/spin/Ry/Unit Cell at Ef= 8.295336 eV lambda( 1)= 0.0000 gamma= 0.46 GHz lambda( 2)= 0.0000 gamma= 0.51 GHz lambda( 3)= 0.0000 gamma= 0.51 GHz Gaussian Broadening: 0.050 Ry, ngauss= 0 DOS = 2.589584 states/spin/Ry/Unit Cell at Ef= 8.291478 eV lambda( 1)= 0.0000 gamma= 0.59 GHz lambda( 2)= 0.0000 gamma= 0.65 GHz lambda( 3)= 0.0000 gamma= 0.64 GHz Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Calculation of q = -0.2500000 0.2500000 -0.2500000 Planes per process (thick) : nr3 = 15 npp = 15 ncplane = 225 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 15 121 869 15 121 869 55 259 bravais-lattice index = 2 lattice parameter (a_0) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 3.00 number of Kohn-Sham states= 6 kinetic-energy cutoff = 15.0000 Ry charge density cutoff = 60.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) 48 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 240 gaussian broad. (Ry)= 0.0500 ngauss = 1 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0000000 k( 3) = ( -0.1250000 0.1250000 -0.1250000), wk = 0.0039062 k( 4) = ( -0.3750000 0.3750000 -0.3750000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0039062 k( 6) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.0000000 k( 7) = ( -0.3750000 0.3750000 -0.3750000), wk = 0.0039062 k( 8) = ( -0.6250000 0.6250000 -0.6250000), wk = 0.0000000 k( 9) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0039062 k( 10) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 11) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0117188 k( 12) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0000000 k( 13) = ( -0.1250000 0.3750000 -0.1250000), wk = 0.0117188 k( 14) = ( -0.3750000 0.6250000 -0.3750000), wk = 0.0000000 k( 15) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0117188 k( 16) = ( -0.5000000 0.7500000 -0.5000000), wk = 0.0000000 k( 17) = ( 0.6250000 -0.3750000 0.6250000), wk = 0.0117188 k( 18) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0000000 k( 19) = ( 0.5000000 -0.2500000 0.5000000), wk = 0.0117188 k( 20) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0000000 k( 21) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0117188 k( 22) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0000000 k( 23) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0117188 k( 24) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0000000 k( 25) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0117188 k( 26) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0000000 k( 27) = ( -0.1250000 0.6250000 -0.1250000), wk = 0.0117188 k( 28) = ( -0.3750000 0.8750000 -0.3750000), wk = 0.0000000 k( 29) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0117188 k( 30) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0000000 k( 31) = ( 0.6250000 -0.1250000 0.6250000), wk = 0.0117188 k( 32) = ( 0.3750000 0.1250000 0.3750000), wk = 0.0000000 k( 33) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0117188 k( 34) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0000000 k( 35) = ( 0.0000000 0.7500000 0.0000000), wk = 0.0117188 k( 36) = ( -0.2500000 1.0000000 -0.2500000), wk = 0.0000000 k( 37) = ( 0.8750000 -0.1250000 0.8750000), wk = 0.0117188 k( 38) = ( 0.6250000 0.1250000 0.6250000), wk = 0.0000000 k( 39) = ( 0.7500000 0.0000000 0.7500000), wk = 0.0117188 k( 40) = ( 0.5000000 0.2500000 0.5000000), wk = 0.0000000 k( 41) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0117188 k( 42) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0000000 k( 43) = ( -0.2500000 0.5000000 0.0000000), wk = 0.0234375 k( 44) = ( -0.5000000 0.7500000 -0.2500000), wk = 0.0000000 k( 45) = ( 0.6250000 -0.3750000 0.8750000), wk = 0.0234375 k( 46) = ( 0.3750000 -0.1250000 0.6250000), wk = 0.0000000 k( 47) = ( 0.5000000 -0.2500000 0.7500000), wk = 0.0234375 k( 48) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0000000 k( 49) = ( 0.7500000 -0.2500000 1.0000000), wk = 0.0234375 k( 50) = ( 0.5000000 0.0000000 0.7500000), wk = 0.0000000 k( 51) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0234375 k( 52) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0000000 k( 53) = ( 0.5000000 0.0000000 0.7500000), wk = 0.0234375 k( 54) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0000000 k( 55) = ( -0.2500000 -1.0000000 0.0000000), wk = 0.0234375 k( 56) = ( -0.5000000 -0.7500000 -0.2500000), wk = 0.0000000 k( 57) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.0234375 k( 58) = ( -0.7500000 -0.7500000 -0.2500000), wk = 0.0000000 k( 59) = ( 0.1250000 0.1250000 -0.1250000), wk = 0.0117188 k( 60) = ( -0.1250000 0.3750000 -0.3750000), wk = 0.0000000 k( 61) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0039062 k( 62) = ( -0.1250000 0.1250000 -0.1250000), wk = 0.0000000 k( 63) = ( 0.1250000 -0.1250000 -0.1250000), wk = 0.0117188 k( 64) = ( -0.1250000 0.1250000 -0.3750000), wk = 0.0000000 k( 65) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0117188 k( 66) = ( 0.0000000 0.5000000 -0.5000000), wk = 0.0000000 k( 67) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0039062 k( 68) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 69) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0117188 k( 70) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0000000 k( 71) = ( 0.3750000 0.3750000 -0.3750000), wk = 0.0117188 k( 72) = ( 0.1250000 0.6250000 -0.6250000), wk = 0.0000000 k( 73) = ( 0.3750000 -0.3750000 0.3750000), wk = 0.0039062 k( 74) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0000000 k( 75) = ( 0.3750000 -0.3750000 -0.3750000), wk = 0.0117188 k( 76) = ( 0.1250000 -0.1250000 -0.6250000), wk = 0.0000000 k( 77) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.0117188 k( 78) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.0000000 k( 79) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0117188 k( 80) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0000000 k( 81) = ( 0.3750000 0.1250000 -0.1250000), wk = 0.0117188 k( 82) = ( 0.1250000 0.3750000 -0.3750000), wk = 0.0000000 k( 83) = ( -0.3750000 -0.1250000 -0.1250000), wk = 0.0234375 k( 84) = ( -0.6250000 0.1250000 -0.3750000), wk = 0.0000000 k( 85) = ( 0.1250000 -0.3750000 0.1250000), wk = 0.0117188 k( 86) = ( -0.1250000 -0.1250000 -0.1250000), wk = 0.0000000 k( 87) = ( 0.3750000 -0.1250000 -0.1250000), wk = 0.0234375 k( 88) = ( 0.1250000 0.1250000 -0.3750000), wk = 0.0000000 k( 89) = ( -0.3750000 -0.1250000 0.1250000), wk = 0.0117188 k( 90) = ( -0.6250000 0.1250000 -0.1250000), wk = 0.0000000 k( 91) = ( 0.5000000 0.2500000 -0.2500000), wk = 0.0117188 k( 92) = ( 0.2500000 0.5000000 -0.5000000), wk = 0.0000000 k( 93) = ( -0.5000000 -0.2500000 -0.2500000), wk = 0.0234375 k( 94) = ( -0.7500000 0.0000000 -0.5000000), wk = 0.0000000 k( 95) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0117188 k( 96) = ( 0.0000000 -0.2500000 0.0000000), wk = 0.0000000 k( 97) = ( 0.5000000 -0.2500000 -0.2500000), wk = 0.0234375 k( 98) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0000000 k( 99) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0117188 k( 100) = ( -0.7500000 0.0000000 0.0000000), wk = 0.0000000 k( 101) = ( -0.3750000 -0.6250000 0.6250000), wk = 0.0117188 k( 102) = ( -0.6250000 -0.3750000 0.3750000), wk = 0.0000000 k( 103) = ( 0.3750000 0.6250000 0.6250000), wk = 0.0234375 k( 104) = ( 0.1250000 0.8750000 0.3750000), wk = 0.0000000 k( 105) = ( -0.6250000 0.3750000 -0.6250000), wk = 0.0117188 k( 106) = ( -0.8750000 0.6250000 -0.8750000), wk = 0.0000000 k( 107) = ( -0.3750000 0.6250000 0.6250000), wk = 0.0234375 k( 108) = ( -0.6250000 0.8750000 0.3750000), wk = 0.0000000 k( 109) = ( 0.3750000 0.6250000 -0.6250000), wk = 0.0117188 k( 110) = ( 0.1250000 0.8750000 -0.8750000), wk = 0.0000000 k( 111) = ( -0.2500000 -0.5000000 0.5000000), wk = 0.0117188 k( 112) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0000000 k( 113) = ( 0.2500000 0.5000000 0.5000000), wk = 0.0234375 k( 114) = ( 0.0000000 0.7500000 0.2500000), wk = 0.0000000 k( 115) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0117188 k( 116) = ( -0.7500000 0.5000000 -0.7500000), wk = 0.0000000 k( 117) = ( -0.2500000 0.5000000 0.5000000), wk = 0.0234375 k( 118) = ( -0.5000000 0.7500000 0.2500000), wk = 0.0000000 k( 119) = ( 0.2500000 0.5000000 -0.5000000), wk = 0.0117188 k( 120) = ( 0.0000000 0.7500000 -0.7500000), wk = 0.0000000 k( 121) = ( -0.1250000 -0.3750000 0.3750000), wk = 0.0117188 k( 122) = ( -0.3750000 -0.1250000 0.1250000), wk = 0.0000000 k( 123) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0234375 k( 124) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0000000 k( 125) = ( -0.3750000 0.1250000 -0.3750000), wk = 0.0117188 k( 126) = ( -0.6250000 0.3750000 -0.6250000), wk = 0.0000000 k( 127) = ( -0.1250000 0.3750000 0.3750000), wk = 0.0234375 k( 128) = ( -0.3750000 0.6250000 0.1250000), wk = 0.0000000 k( 129) = ( 0.1250000 0.3750000 -0.3750000), wk = 0.0117188 k( 130) = ( -0.1250000 0.6250000 -0.6250000), wk = 0.0000000 k( 131) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0234375 k( 132) = ( -0.2500000 0.5000000 0.0000000), wk = 0.0000000 k( 133) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0117188 k( 134) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0000000 k( 135) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0117188 k( 136) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0000000 k( 137) = ( 0.6250000 0.1250000 -0.1250000), wk = 0.0117188 k( 138) = ( 0.3750000 0.3750000 -0.3750000), wk = 0.0000000 k( 139) = ( -0.6250000 -0.1250000 -0.1250000), wk = 0.0234375 k( 140) = ( -0.8750000 0.1250000 -0.3750000), wk = 0.0000000 k( 141) = ( 0.1250000 -0.6250000 0.1250000), wk = 0.0117188 k( 142) = ( -0.1250000 -0.3750000 -0.1250000), wk = 0.0000000 k( 143) = ( 0.6250000 -0.1250000 -0.1250000), wk = 0.0234375 k( 144) = ( 0.3750000 0.1250000 -0.3750000), wk = 0.0000000 k( 145) = ( -0.6250000 -0.1250000 0.1250000), wk = 0.0117188 k( 146) = ( -0.8750000 0.1250000 -0.1250000), wk = 0.0000000 k( 147) = ( -0.2500000 -0.7500000 0.7500000), wk = 0.0117188 k( 148) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.0000000 k( 149) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0234375 k( 150) = ( 0.0000000 1.0000000 0.5000000), wk = 0.0000000 k( 151) = ( -0.7500000 0.2500000 -0.7500000), wk = 0.0117188 k( 152) = ( -1.0000000 0.5000000 -1.0000000), wk = 0.0000000 k( 153) = ( -0.2500000 0.7500000 0.7500000), wk = 0.0234375 k( 154) = ( -0.5000000 1.0000000 0.5000000), wk = 0.0000000 k( 155) = ( 0.2500000 0.7500000 -0.7500000), wk = 0.0117188 k( 156) = ( 0.0000000 1.0000000 -1.0000000), wk = 0.0000000 k( 157) = ( -0.1250000 -0.6250000 0.6250000), wk = 0.0117188 k( 158) = ( -0.3750000 -0.3750000 0.3750000), wk = 0.0000000 k( 159) = ( 0.1250000 0.6250000 0.6250000), wk = 0.0234375 k( 160) = ( -0.1250000 0.8750000 0.3750000), wk = 0.0000000 k( 161) = ( -0.6250000 0.1250000 -0.6250000), wk = 0.0117188 k( 162) = ( -0.8750000 0.3750000 -0.8750000), wk = 0.0000000 k( 163) = ( -0.1250000 0.6250000 0.6250000), wk = 0.0234375 k( 164) = ( -0.3750000 0.8750000 0.3750000), wk = 0.0000000 k( 165) = ( 0.1250000 0.6250000 -0.6250000), wk = 0.0117188 k( 166) = ( -0.1250000 0.8750000 -0.8750000), wk = 0.0000000 k( 167) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0234375 k( 168) = ( -0.2500000 0.7500000 0.2500000), wk = 0.0000000 k( 169) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0117188 k( 170) = ( -0.7500000 0.2500000 -0.7500000), wk = 0.0000000 k( 171) = ( 0.7500000 0.0000000 0.0000000), wk = 0.0117188 k( 172) = ( 0.5000000 0.2500000 -0.2500000), wk = 0.0000000 k( 173) = ( -0.1250000 -0.8750000 0.8750000), wk = 0.0117188 k( 174) = ( -0.3750000 -0.6250000 0.6250000), wk = 0.0000000 k( 175) = ( 0.1250000 0.8750000 0.8750000), wk = 0.0234375 k( 176) = ( -0.1250000 1.1250000 0.6250000), wk = 0.0000000 k( 177) = ( -0.8750000 0.1250000 -0.8750000), wk = 0.0117188 k( 178) = ( -1.1250000 0.3750000 -1.1250000), wk = 0.0000000 k( 179) = ( -0.1250000 0.8750000 0.8750000), wk = 0.0234375 k( 180) = ( -0.3750000 1.1250000 0.6250000), wk = 0.0000000 k( 181) = ( 0.1250000 0.8750000 -0.8750000), wk = 0.0117188 k( 182) = ( -0.1250000 1.1250000 -1.1250000), wk = 0.0000000 k( 183) = ( 0.0000000 0.7500000 0.7500000), wk = 0.0234375 k( 184) = ( -0.2500000 1.0000000 0.5000000), wk = 0.0000000 k( 185) = ( -0.7500000 0.0000000 -0.7500000), wk = 0.0117188 k( 186) = ( -1.0000000 0.2500000 -1.0000000), wk = 0.0000000 k( 187) = ( 0.5000000 0.2500000 0.0000000), wk = 0.0234375 k( 188) = ( 0.2500000 0.5000000 -0.2500000), wk = 0.0000000 k( 189) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0234375 k( 190) = ( -0.7500000 0.0000000 -0.2500000), wk = 0.0000000 k( 191) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0234375 k( 192) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0000000 k( 193) = ( -0.3750000 -0.6250000 0.8750000), wk = 0.0234375 k( 194) = ( -0.6250000 -0.3750000 0.6250000), wk = 0.0000000 k( 195) = ( 0.3750000 0.6250000 0.8750000), wk = 0.0234375 k( 196) = ( 0.1250000 0.8750000 0.6250000), wk = 0.0000000 k( 197) = ( -0.8750000 0.3750000 -0.6250000), wk = 0.0234375 k( 198) = ( -1.1250000 0.6250000 -0.8750000), wk = 0.0000000 k( 199) = ( -0.8750000 -0.3750000 0.6250000), wk = 0.0234375 k( 200) = ( -1.1250000 -0.1250000 0.3750000), wk = 0.0000000 k( 201) = ( -0.3750000 0.8750000 0.6250000), wk = 0.0234375 k( 202) = ( -0.6250000 1.1250000 0.3750000), wk = 0.0000000 k( 203) = ( 0.3750000 0.8750000 -0.6250000), wk = 0.0234375 k( 204) = ( 0.1250000 1.1250000 -0.8750000), wk = 0.0000000 k( 205) = ( -0.3750000 -0.8750000 -0.6250000), wk = 0.0234375 k( 206) = ( -0.6250000 -0.6250000 -0.8750000), wk = 0.0000000 k( 207) = ( -0.2500000 -0.5000000 0.7500000), wk = 0.0234375 k( 208) = ( -0.5000000 -0.2500000 0.5000000), wk = 0.0000000 k( 209) = ( 0.2500000 0.5000000 0.7500000), wk = 0.0234375 k( 210) = ( 0.0000000 0.7500000 0.5000000), wk = 0.0000000 k( 211) = ( -0.7500000 -0.2500000 0.5000000), wk = 0.0234375 k( 212) = ( -1.0000000 0.0000000 0.2500000), wk = 0.0000000 k( 213) = ( -0.2500000 -0.7500000 1.0000000), wk = 0.0234375 k( 214) = ( -0.5000000 -0.5000000 0.7500000), wk = 0.0000000 k( 215) = ( 0.2500000 0.7500000 1.0000000), wk = 0.0234375 k( 216) = ( 0.0000000 1.0000000 0.7500000), wk = 0.0000000 k( 217) = ( -1.0000000 0.2500000 -0.7500000), wk = 0.0234375 k( 218) = ( -1.2500000 0.5000000 -1.0000000), wk = 0.0000000 k( 219) = ( -0.1250000 -0.6250000 0.8750000), wk = 0.0234375 k( 220) = ( -0.3750000 -0.3750000 0.6250000), wk = 0.0000000 k( 221) = ( 0.1250000 0.6250000 0.8750000), wk = 0.0234375 k( 222) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0000000 k( 223) = ( -0.8750000 0.1250000 -0.6250000), wk = 0.0234375 k( 224) = ( -1.1250000 0.3750000 -0.8750000), wk = 0.0000000 k( 225) = ( -0.8750000 -0.1250000 0.6250000), wk = 0.0234375 k( 226) = ( -1.1250000 0.1250000 0.3750000), wk = 0.0000000 k( 227) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0234375 k( 228) = ( -0.3750000 1.1250000 0.3750000), wk = 0.0000000 k( 229) = ( 0.1250000 0.8750000 -0.6250000), wk = 0.0234375 k( 230) = ( -0.1250000 1.1250000 -0.8750000), wk = 0.0000000 k( 231) = ( -0.1250000 -0.8750000 -0.6250000), wk = 0.0234375 k( 232) = ( -0.3750000 -0.6250000 -0.8750000), wk = 0.0000000 k( 233) = ( 0.0000000 0.5000000 0.7500000), wk = 0.0234375 k( 234) = ( -0.2500000 0.7500000 0.5000000), wk = 0.0000000 k( 235) = ( -0.7500000 0.0000000 -0.5000000), wk = 0.0234375 k( 236) = ( -1.0000000 0.2500000 -0.7500000), wk = 0.0000000 k( 237) = ( -0.7500000 0.0000000 0.5000000), wk = 0.0234375 k( 238) = ( -1.0000000 0.2500000 0.2500000), wk = 0.0000000 k( 239) = ( 1.0000000 -0.2500000 0.0000000), wk = 0.0234375 k( 240) = ( 0.7500000 0.0000000 -0.2500000), wk = 0.0000000 G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 113, 6) NL pseudopotentials 0.01 Mb ( 113, 4) Each V/rho on FFT grid 0.05 Mb ( 3375) Each G-vector array 0.01 Mb ( 869) G-vector shells 0.00 Mb ( 31) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 113, 24) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.00 Mb ( 4, 6) The potential is recalculated from file : /home/dalcorso/tmp/_phal.save/charge-density.dat Starting wfc are 9 atomic wfcs total cpu time spent up to now is 4.04 secs per-process dynamical memory: 7.3 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 3.33E-10, avg # of iterations = 10.3 total cpu time spent up to now is 7.46 secs End of band structure calculation k = 0.0000 0.0000 0.0000 band energies (ev): -3.1903 21.1794 21.1794 21.1794 22.5563 22.5563 k =-0.2500 0.2500-0.2500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k =-0.1250 0.1250-0.1250 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k =-0.3750 0.3750-0.3750 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k =-0.2500 0.2500-0.2500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k =-0.5000 0.5000-0.5000 band energies (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k =-0.3750 0.3750-0.3750 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k =-0.6250 0.6250-0.6250 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.5000-0.5000 0.5000 band energies (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k = 0.2500-0.2500 0.2500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 0.0000 0.2500 0.0000 band energies (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k =-0.2500 0.5000-0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k =-0.1250 0.3750-0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.3750 0.6250-0.3750 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.2500 0.5000-0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k =-0.5000 0.7500-0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.6250-0.3750 0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.3750-0.1250 0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.5000-0.2500 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.2500 0.0000 0.2500 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.3750-0.1250 0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.1250 0.1250 0.1250 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.2500 0.0000 0.2500 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.0000 0.2500 0.0000 band energies (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.0000 0.5000 0.0000 band energies (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k =-0.2500 0.7500-0.2500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.1250 0.6250-0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.3750 0.8750-0.3750 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.7500-0.2500 0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.5000 0.0000 0.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.6250-0.1250 0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.3750 0.1250 0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.5000 0.0000 0.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.2500 0.2500 0.2500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 0.0000 0.7500 0.0000 band energies (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k =-0.2500 1.0000-0.2500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.8750-0.1250 0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.6250 0.1250 0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.7500 0.0000 0.7500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.5000 0.2500 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.0000-1.0000 0.0000 band energies (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k =-0.2500-0.7500-0.2500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.2500 0.5000 0.0000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.5000 0.7500-0.2500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.6250-0.3750 0.8750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.3750-0.1250 0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.5000-0.2500 0.7500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.2500 0.0000 0.5000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.7500-0.2500 1.0000 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.5000 0.0000 0.7500 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.6250-0.1250 0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.3750 0.1250 0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.5000 0.0000 0.7500 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.2500 0.2500 0.5000 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k =-0.2500-1.0000 0.0000 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.5000-0.7500-0.2500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.5000-1.0000 0.0000 band energies (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k =-0.7500-0.7500-0.2500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.1250 0.1250-0.1250 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k =-0.1250 0.3750-0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.1250-0.1250 0.1250 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k =-0.1250 0.1250-0.1250 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.1250-0.1250-0.1250 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k =-0.1250 0.1250-0.3750 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.2500 0.2500-0.2500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 0.0000 0.5000-0.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.2500-0.2500 0.2500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 0.0000 0.0000 0.0000 band energies (ev): -3.1903 21.1794 21.1794 21.1794 22.5563 22.5563 k = 0.2500-0.2500-0.2500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 0.0000 0.0000-0.5000 band energies (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.3750 0.3750-0.3750 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.1250 0.6250-0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.3750-0.3750 0.3750 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.1250-0.1250 0.1250 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.3750-0.3750-0.3750 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.1250-0.1250-0.6250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.5000-0.5000 0.5000 band energies (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k =-0.7500-0.2500 0.2500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.2500 0.0000 0.0000 band energies (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.0000 0.2500-0.2500 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.3750 0.1250-0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.1250 0.3750-0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.3750-0.1250-0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.6250 0.1250-0.3750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.1250-0.3750 0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.1250-0.1250-0.1250 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.3750-0.1250-0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.1250 0.1250-0.3750 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.3750-0.1250 0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.6250 0.1250-0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.5000 0.2500-0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.2500 0.5000-0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.5000-0.2500-0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k =-0.7500 0.0000-0.5000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.2500-0.5000 0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.0000-0.2500 0.0000 band energies (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.5000-0.2500-0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.2500 0.0000-0.5000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.5000-0.2500 0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k =-0.7500 0.0000 0.0000 band energies (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k =-0.3750-0.6250 0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.6250-0.3750 0.3750 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.3750 0.6250 0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.1250 0.8750 0.3750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.6250 0.3750-0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.8750 0.6250-0.8750 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.3750 0.6250 0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.6250 0.8750 0.3750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.3750 0.6250-0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.1250 0.8750-0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.2500-0.5000 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.5000-0.2500 0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.2500 0.5000 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.0000 0.7500 0.2500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.5000 0.2500-0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.7500 0.5000-0.7500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k =-0.2500 0.5000 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.5000 0.7500 0.2500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.2500 0.5000-0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.0000 0.7500-0.7500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k =-0.1250-0.3750 0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.3750-0.1250 0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.1250 0.3750 0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.1250 0.6250 0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.3750 0.1250-0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.6250 0.3750-0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.1250 0.3750 0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.3750 0.6250 0.1250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.1250 0.3750-0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.1250 0.6250-0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.0000 0.2500 0.2500 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k =-0.2500 0.5000 0.0000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.2500 0.0000-0.2500 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k =-0.5000 0.2500-0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.5000 0.0000 0.0000 band energies (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.2500 0.2500-0.2500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 0.6250 0.1250-0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.3750 0.3750-0.3750 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k =-0.6250-0.1250-0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.8750 0.1250-0.3750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.1250-0.6250 0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.1250-0.3750-0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.6250-0.1250-0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.3750 0.1250-0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.6250-0.1250 0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.8750 0.1250-0.1250 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.2500-0.7500 0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.5000-0.5000 0.5000 band energies (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k = 0.2500 0.7500 0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.0000 1.0000 0.5000 band energies (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k =-0.7500 0.2500-0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-1.0000 0.5000-1.0000 band energies (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k =-0.2500 0.7500 0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.5000 1.0000 0.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.2500 0.7500-0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.0000 1.0000-1.0000 band energies (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k =-0.1250-0.6250 0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.3750-0.3750 0.3750 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.1250 0.6250 0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.1250 0.8750 0.3750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.6250 0.1250-0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.8750 0.3750-0.8750 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.1250 0.6250 0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.3750 0.8750 0.3750 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.1250 0.6250-0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.1250 0.8750-0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.0000 0.5000 0.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k =-0.2500 0.7500 0.2500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.5000 0.0000-0.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k =-0.7500 0.2500-0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.7500 0.0000 0.0000 band energies (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k = 0.5000 0.2500-0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k =-0.1250-0.8750 0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.3750-0.6250 0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.1250 0.8750 0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.1250 1.1250 0.6250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.8750 0.1250-0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-1.1250 0.3750-1.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.1250 0.8750 0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.3750 1.1250 0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.1250 0.8750-0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.1250 1.1250-1.1250 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.0000 0.7500 0.7500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k =-0.2500 1.0000 0.5000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.7500 0.0000-0.7500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k =-1.0000 0.2500-1.0000 band energies (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k = 0.5000 0.2500 0.0000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.2500 0.5000-0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k =-0.5000-0.2500 0.0000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.7500 0.0000-0.2500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.0000-0.5000 0.2500 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.2500-0.2500 0.0000 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k =-0.3750-0.6250 0.8750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.6250-0.3750 0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.3750 0.6250 0.8750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.1250 0.8750 0.6250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.8750 0.3750-0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-1.1250 0.6250-0.8750 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.8750-0.3750 0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-1.1250-0.1250 0.3750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.3750 0.8750 0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.6250 1.1250 0.3750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.3750 0.8750-0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.1250 1.1250-0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.3750-0.8750-0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.6250-0.6250-0.8750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.2500-0.5000 0.7500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.5000-0.2500 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.2500 0.5000 0.7500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.0000 0.7500 0.5000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.7500-0.2500 0.5000 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-1.0000 0.0000 0.2500 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.2500-0.7500 1.0000 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.5000-0.5000 0.7500 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.2500 0.7500 1.0000 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.0000 1.0000 0.7500 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-1.0000 0.2500-0.7500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-1.2500 0.5000-1.0000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.1250-0.6250 0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.3750-0.3750 0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.1250 0.6250 0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.1250 0.8750 0.6250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.8750 0.1250-0.6250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-1.1250 0.3750-0.8750 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.8750-0.1250 0.6250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-1.1250 0.1250 0.3750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.1250 0.8750 0.6250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.3750 1.1250 0.3750 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.1250 0.8750-0.6250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.1250 1.1250-0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.1250-0.8750-0.6250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.3750-0.6250-0.8750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.0000 0.5000 0.7500 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.2500 0.7500 0.5000 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.7500 0.0000-0.5000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-1.0000 0.2500-0.7500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.7500 0.0000 0.5000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-1.0000 0.2500 0.2500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 1.0000-0.2500 0.0000 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k = 0.7500 0.0000-0.2500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 the Fermi energy is 8.1818 ev Writing output data file al.save bravais-lattice index = 2 lattice parameter (a_0) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 15.0000 Ry charge density cut-off = 60.0000 Ry convergence threshold = 1.0E-10 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( -0.2500000 0.2500000 -0.2500000 ) 6 Sym.Ops. (no q -> -q+G ) G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 240 gaussian broad. (Ry)= 0.0500 ngauss = 1 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 2 irreducible representations Representation 1 2 modes -E L_3 To be done Representation 2 1 modes -A_1 L_1 To be done PHONON : 8.71s CPU time, 9.01s wall time Alpha used in Ewald sum = 0.7000 Representation # 1 modes # 1 2 Self-consistent Calculation iter # 1 total cpu time : 9.4 secs av.it.: 3.5 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.372E-07 iter # 2 total cpu time : 10.1 secs av.it.: 6.2 thresh= 0.193E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.347E-08 iter # 3 total cpu time : 10.7 secs av.it.: 5.8 thresh= 0.589E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.114E-10 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 11.4 secs av.it.: 4.3 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.223E-01 iter # 2 total cpu time : 11.7 secs av.it.: 5.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.907E+00 iter # 3 total cpu time : 12.0 secs av.it.: 4.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.445E-06 iter # 4 total cpu time : 12.3 secs av.it.: 5.6 thresh= 0.667E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.196E-08 iter # 5 total cpu time : 12.7 secs av.it.: 5.6 thresh= 0.443E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.186E-09 iter # 6 total cpu time : 13.0 secs av.it.: 5.4 thresh= 0.136E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.104E-08 iter # 7 total cpu time : 13.2 secs av.it.: 3.3 thresh= 0.322E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.122E-11 End of self-consistent calculation Convergence has been achieved Number of q in the star = 8 List of q in the star: 1 -0.250000000 0.250000000 -0.250000000 2 0.250000000 0.250000000 -0.250000000 3 -0.250000000 -0.250000000 -0.250000000 4 0.250000000 -0.250000000 0.250000000 5 -0.250000000 0.250000000 0.250000000 6 0.250000000 -0.250000000 -0.250000000 7 -0.250000000 -0.250000000 0.250000000 8 0.250000000 0.250000000 0.250000000 Diagonalizing the dynamical matrix q = ( -0.250000000 0.250000000 -0.250000000 ) ************************************************************************** omega( 1) = 3.546400 [THz] = 118.295964 [cm-1] omega( 2) = 3.546400 [THz] = 118.295964 [cm-1] omega( 3) = 6.379626 [THz] = 212.802819 [cm-1] ************************************************************************** Mode symmetry, C_3v (3m) point group: omega( 1 - 2) = 118.3 [cm-1] --> E L_3 omega( 3 - 3) = 212.8 [cm-1] --> A_1 L_1 ************************************************************************** electron-phonon interaction ... Gaussian Broadening: 0.005 Ry, ngauss= 0 DOS = 1.338727 states/spin/Ry/Unit Cell at Ef= 8.321708 eV lambda( 1)= 0.0022 gamma= 0.04 GHz lambda( 2)= 0.0022 gamma= 0.04 GHz lambda( 3)= 0.0280 gamma= 1.46 GHz Gaussian Broadening: 0.010 Ry, ngauss= 0 DOS = 1.881758 states/spin/Ry/Unit Cell at Ef= 8.327073 eV lambda( 1)= 0.0199 gamma= 0.45 GHz lambda( 2)= 0.0205 gamma= 0.46 GHz lambda( 3)= 0.2276 gamma= 16.65 GHz Gaussian Broadening: 0.015 Ry, ngauss= 0 DOS = 2.123245 states/spin/Ry/Unit Cell at Ef= 8.328546 eV lambda( 1)= 0.0244 gamma= 0.62 GHz lambda( 2)= 0.0249 gamma= 0.63 GHz lambda( 3)= 0.2237 gamma= 18.46 GHz Gaussian Broadening: 0.020 Ry, ngauss= 0 DOS = 2.249757 states/spin/Ry/Unit Cell at Ef= 8.324245 eV lambda( 1)= 0.0279 gamma= 0.75 GHz lambda( 2)= 0.0277 gamma= 0.75 GHz lambda( 3)= 0.1991 gamma= 17.41 GHz Gaussian Broadening: 0.025 Ry, ngauss= 0 DOS = 2.329820 states/spin/Ry/Unit Cell at Ef= 8.317788 eV lambda( 1)= 0.0319 gamma= 0.89 GHz lambda( 2)= 0.0316 gamma= 0.88 GHz lambda( 3)= 0.1855 gamma= 16.80 GHz Gaussian Broadening: 0.030 Ry, ngauss= 0 DOS = 2.396042 states/spin/Ry/Unit Cell at Ef= 8.311222 eV lambda( 1)= 0.0362 gamma= 1.04 GHz lambda( 2)= 0.0359 gamma= 1.03 GHz lambda( 3)= 0.1829 gamma= 17.03 GHz Gaussian Broadening: 0.035 Ry, ngauss= 0 DOS = 2.455235 states/spin/Ry/Unit Cell at Ef= 8.305187 eV lambda( 1)= 0.0404 gamma= 1.19 GHz lambda( 2)= 0.0403 gamma= 1.19 GHz lambda( 3)= 0.1874 gamma= 17.88 GHz Gaussian Broadening: 0.040 Ry, ngauss= 0 DOS = 2.507879 states/spin/Ry/Unit Cell at Ef= 8.299881 eV lambda( 1)= 0.0445 gamma= 1.34 GHz lambda( 2)= 0.0443 gamma= 1.33 GHz lambda( 3)= 0.1959 gamma= 19.09 GHz Gaussian Broadening: 0.045 Ry, ngauss= 0 DOS = 2.552970 states/spin/Ry/Unit Cell at Ef= 8.295336 eV lambda( 1)= 0.0481 gamma= 1.48 GHz lambda( 2)= 0.0479 gamma= 1.47 GHz lambda( 3)= 0.2062 gamma= 20.46 GHz Gaussian Broadening: 0.050 Ry, ngauss= 0 DOS = 2.589584 states/spin/Ry/Unit Cell at Ef= 8.291478 eV lambda( 1)= 0.0514 gamma= 1.60 GHz lambda( 2)= 0.0510 gamma= 1.59 GHz lambda( 3)= 0.2169 gamma= 21.83 GHz Number of q in the star = 8 List of q in the star: 1 -0.250000000 0.250000000 -0.250000000 2 0.250000000 0.250000000 -0.250000000 3 -0.250000000 -0.250000000 -0.250000000 4 0.250000000 -0.250000000 0.250000000 5 -0.250000000 0.250000000 0.250000000 6 0.250000000 -0.250000000 -0.250000000 7 -0.250000000 -0.250000000 0.250000000 8 0.250000000 0.250000000 0.250000000 Calculation of q = 0.5000000 -0.5000000 0.5000000 Planes per process (thick) : nr3 = 15 npp = 15 ncplane = 225 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 15 121 869 15 121 869 61 331 bravais-lattice index = 2 lattice parameter (a_0) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 3.00 number of Kohn-Sham states= 6 kinetic-energy cutoff = 15.0000 Ry charge density cutoff = 60.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) 48 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 130 gaussian broad. (Ry)= 0.0500 ngauss = 1 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0000000 k( 3) = ( -0.1250000 0.1250000 -0.1250000), wk = 0.0078125 k( 4) = ( 0.3750000 -0.3750000 0.3750000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0078125 k( 6) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 7) = ( -0.3750000 0.3750000 -0.3750000), wk = 0.0078125 k( 8) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0000000 k( 9) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0039062 k( 10) = ( 1.0000000 -1.0000000 1.0000000), wk = 0.0000000 k( 11) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0234375 k( 12) = ( 0.5000000 -0.2500000 0.5000000), wk = 0.0000000 k( 13) = ( -0.1250000 0.3750000 -0.1250000), wk = 0.0234375 k( 14) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0000000 k( 15) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0234375 k( 16) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0000000 k( 17) = ( 0.6250000 -0.3750000 0.6250000), wk = 0.0234375 k( 18) = ( 1.1250000 -0.8750000 1.1250000), wk = 0.0000000 k( 19) = ( 0.5000000 -0.2500000 0.5000000), wk = 0.0234375 k( 20) = ( 1.0000000 -0.7500000 1.0000000), wk = 0.0000000 k( 21) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0234375 k( 22) = ( 0.8750000 -0.6250000 0.8750000), wk = 0.0000000 k( 23) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0234375 k( 24) = ( 0.7500000 -0.5000000 0.7500000), wk = 0.0000000 k( 25) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0234375 k( 26) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0000000 k( 27) = ( -0.1250000 0.6250000 -0.1250000), wk = 0.0234375 k( 28) = ( 0.3750000 0.1250000 0.3750000), wk = 0.0000000 k( 29) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0234375 k( 30) = ( 1.2500000 -0.7500000 1.2500000), wk = 0.0000000 k( 31) = ( 0.6250000 -0.1250000 0.6250000), wk = 0.0234375 k( 32) = ( 1.1250000 -0.6250000 1.1250000), wk = 0.0000000 k( 33) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0234375 k( 34) = ( 1.0000000 -0.5000000 1.0000000), wk = 0.0000000 k( 35) = ( 0.0000000 0.7500000 0.0000000), wk = 0.0234375 k( 36) = ( 0.5000000 0.2500000 0.5000000), wk = 0.0000000 k( 37) = ( 0.8750000 -0.1250000 0.8750000), wk = 0.0234375 k( 38) = ( 1.3750000 -0.6250000 1.3750000), wk = 0.0000000 k( 39) = ( 0.7500000 0.0000000 0.7500000), wk = 0.0234375 k( 40) = ( 1.2500000 -0.5000000 1.2500000), wk = 0.0000000 k( 41) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0117188 k( 42) = ( 0.5000000 -1.5000000 0.5000000), wk = 0.0000000 k( 43) = ( -0.2500000 0.5000000 0.0000000), wk = 0.0468750 k( 44) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0000000 k( 45) = ( 0.6250000 -0.3750000 0.8750000), wk = 0.0468750 k( 46) = ( 1.1250000 -0.8750000 1.3750000), wk = 0.0000000 k( 47) = ( 0.5000000 -0.2500000 0.7500000), wk = 0.0234375 k( 48) = ( 1.0000000 -0.7500000 1.2500000), wk = 0.0000000 k( 49) = ( 0.7500000 -0.2500000 1.0000000), wk = 0.0468750 k( 50) = ( 1.2500000 -0.7500000 1.5000000), wk = 0.0000000 k( 51) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0468750 k( 52) = ( 1.1250000 -0.6250000 1.3750000), wk = 0.0000000 k( 53) = ( 0.5000000 0.0000000 0.7500000), wk = 0.0468750 k( 54) = ( 1.0000000 -0.5000000 1.2500000), wk = 0.0000000 k( 55) = ( -0.2500000 -1.0000000 0.0000000), wk = 0.0468750 k( 56) = ( 0.2500000 -1.5000000 0.5000000), wk = 0.0000000 k( 57) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.0234375 k( 58) = ( 0.0000000 -1.5000000 0.5000000), wk = 0.0000000 k( 59) = ( -0.1250000 -0.1250000 -0.1250000), wk = 0.0234375 k( 60) = ( 0.3750000 -0.6250000 0.3750000), wk = 0.0000000 k( 61) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0234375 k( 62) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 63) = ( -0.3750000 -0.3750000 -0.3750000), wk = 0.0234375 k( 64) = ( 0.1250000 -0.8750000 0.1250000), wk = 0.0000000 k( 65) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0117188 k( 66) = ( 1.0000000 0.0000000 1.0000000), wk = 0.0000000 k( 67) = ( -0.3750000 -0.1250000 -0.1250000), wk = 0.0468750 k( 68) = ( 0.1250000 -0.6250000 0.3750000), wk = 0.0000000 k( 69) = ( -0.1250000 0.1250000 0.3750000), wk = 0.0234375 k( 70) = ( 0.3750000 -0.3750000 0.8750000), wk = 0.0000000 k( 71) = ( -0.5000000 -0.2500000 -0.2500000), wk = 0.0468750 k( 72) = ( 0.0000000 -0.7500000 0.2500000), wk = 0.0000000 k( 73) = ( -0.2500000 0.2500000 0.5000000), wk = 0.0234375 k( 74) = ( 0.2500000 -0.2500000 1.0000000), wk = 0.0000000 k( 75) = ( 0.3750000 0.6250000 0.6250000), wk = 0.0468750 k( 76) = ( 0.8750000 0.1250000 1.1250000), wk = 0.0000000 k( 77) = ( 0.6250000 -0.6250000 -0.3750000), wk = 0.0234375 k( 78) = ( 1.1250000 -1.1250000 0.1250000), wk = 0.0000000 k( 79) = ( 0.2500000 0.5000000 0.5000000), wk = 0.0468750 k( 80) = ( 0.7500000 0.0000000 1.0000000), wk = 0.0000000 k( 81) = ( 0.5000000 -0.5000000 -0.2500000), wk = 0.0234375 k( 82) = ( 1.0000000 -1.0000000 0.2500000), wk = 0.0000000 k( 83) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0468750 k( 84) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0000000 k( 85) = ( 0.3750000 -0.3750000 -0.1250000), wk = 0.0234375 k( 86) = ( 0.8750000 -0.8750000 0.3750000), wk = 0.0000000 k( 87) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0234375 k( 88) = ( 0.5000000 -0.2500000 0.7500000), wk = 0.0000000 k( 89) = ( -0.6250000 -0.1250000 -0.1250000), wk = 0.0468750 k( 90) = ( -0.1250000 -0.6250000 0.3750000), wk = 0.0000000 k( 91) = ( -0.1250000 0.1250000 0.6250000), wk = 0.0234375 k( 92) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0000000 k( 93) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0468750 k( 94) = ( 0.7500000 0.2500000 1.2500000), wk = 0.0000000 k( 95) = ( 0.7500000 -0.7500000 -0.2500000), wk = 0.0234375 k( 96) = ( 1.2500000 -1.2500000 0.2500000), wk = 0.0000000 k( 97) = ( 0.1250000 0.6250000 0.6250000), wk = 0.0468750 k( 98) = ( 0.6250000 0.1250000 1.1250000), wk = 0.0000000 k( 99) = ( 0.6250000 -0.6250000 -0.1250000), wk = 0.0234375 k( 100) = ( 1.1250000 -1.1250000 0.3750000), wk = 0.0000000 k( 101) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0234375 k( 102) = ( 0.5000000 0.0000000 1.0000000), wk = 0.0000000 k( 103) = ( 0.1250000 0.8750000 0.8750000), wk = 0.0468750 k( 104) = ( 0.6250000 0.3750000 1.3750000), wk = 0.0000000 k( 105) = ( 0.8750000 -0.8750000 -0.1250000), wk = 0.0234375 k( 106) = ( 1.3750000 -1.3750000 0.3750000), wk = 0.0000000 k( 107) = ( 0.0000000 0.7500000 0.7500000), wk = 0.0234375 k( 108) = ( 0.5000000 0.2500000 1.2500000), wk = 0.0000000 k( 109) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0468750 k( 110) = ( 0.0000000 -0.7500000 0.5000000), wk = 0.0000000 k( 111) = ( 0.3750000 0.6250000 0.8750000), wk = 0.0468750 k( 112) = ( 0.8750000 0.1250000 1.3750000), wk = 0.0000000 k( 113) = ( 0.6250000 0.8750000 0.3750000), wk = 0.0468750 k( 114) = ( 1.1250000 0.3750000 0.8750000), wk = 0.0000000 k( 115) = ( 0.6250000 -0.8750000 -0.3750000), wk = 0.0468750 k( 116) = ( 1.1250000 -1.3750000 0.1250000), wk = 0.0000000 k( 117) = ( 0.2500000 0.5000000 0.7500000), wk = 0.0234375 k( 118) = ( 0.7500000 0.0000000 1.2500000), wk = 0.0000000 k( 119) = ( 0.5000000 0.7500000 0.2500000), wk = 0.0468750 k( 120) = ( 1.0000000 0.2500000 0.7500000), wk = 0.0000000 k( 121) = ( 0.2500000 0.7500000 1.0000000), wk = 0.0468750 k( 122) = ( 0.7500000 0.2500000 1.5000000), wk = 0.0000000 k( 123) = ( 0.1250000 0.6250000 0.8750000), wk = 0.0468750 k( 124) = ( 0.6250000 0.1250000 1.3750000), wk = 0.0000000 k( 125) = ( 0.6250000 0.8750000 0.1250000), wk = 0.0468750 k( 126) = ( 1.1250000 0.3750000 0.6250000), wk = 0.0000000 k( 127) = ( 0.6250000 -0.8750000 -0.1250000), wk = 0.0468750 k( 128) = ( 1.1250000 -1.3750000 0.3750000), wk = 0.0000000 k( 129) = ( 0.0000000 0.5000000 0.7500000), wk = 0.0468750 k( 130) = ( 0.5000000 0.0000000 1.2500000), wk = 0.0000000 G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 113, 6) NL pseudopotentials 0.01 Mb ( 113, 4) Each V/rho on FFT grid 0.05 Mb ( 3375) Each G-vector array 0.01 Mb ( 869) G-vector shells 0.00 Mb ( 31) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 113, 24) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.00 Mb ( 4, 6) The potential is recalculated from file : /home/dalcorso/tmp/_phal.save/charge-density.dat Starting wfc are 9 atomic wfcs total cpu time spent up to now is 15.88 secs per-process dynamical memory: 7.5 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 3.33E-10, avg # of iterations = 10.1 total cpu time spent up to now is 17.77 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): -3.1903 21.1794 21.1794 21.1794 22.5563 22.5563 k = 0.5000-0.5000 0.5000 ( 108 PWs) bands (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k =-0.1250 0.1250-0.1250 ( 107 PWs) bands (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.3750-0.3750 0.3750 ( 99 PWs) bands (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k =-0.2500 0.2500-0.2500 ( 104 PWs) bands (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 0.2500-0.2500 0.2500 ( 104 PWs) bands (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k =-0.3750 0.3750-0.3750 ( 99 PWs) bands (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.1250-0.1250 0.1250 ( 107 PWs) bands (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.5000-0.5000 0.5000 ( 108 PWs) bands (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k = 1.0000-1.0000 1.0000 ( 113 PWs) bands (ev): -3.1903 21.1794 21.1794 21.1794 22.5563 22.5563 k = 0.0000 0.2500 0.0000 ( 109 PWs) bands (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.5000-0.2500 0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.1250 0.3750-0.1250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.3750-0.1250 0.3750 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.2500 0.5000-0.2500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.2500 0.0000 0.2500 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.6250-0.3750 0.6250 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 1.1250-0.8750 1.1250 ( 107 PWs) bands (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.5000-0.2500 0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 1.0000-0.7500 1.0000 ( 109 PWs) bands (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.3750-0.1250 0.3750 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.8750-0.6250 0.8750 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.2500 0.0000 0.2500 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.7500-0.5000 0.7500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.0000 0.5000 0.0000 ( 101 PWs) bands (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.5000 0.0000 0.5000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k =-0.1250 0.6250-0.1250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.3750 0.1250 0.3750 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.7500-0.2500 0.7500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 1.2500-0.7500 1.2500 ( 104 PWs) bands (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 0.6250-0.1250 0.6250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 1.1250-0.6250 1.1250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.5000 0.0000 0.5000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 1.0000-0.5000 1.0000 ( 101 PWs) bands (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.0000 0.7500 0.0000 ( 104 PWs) bands (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k = 0.5000 0.2500 0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.8750-0.1250 0.8750 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 1.3750-0.6250 1.3750 ( 99 PWs) bands (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.7500 0.0000 0.7500 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 1.2500-0.5000 1.2500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.0000-1.0000 0.0000 ( 108 PWs) bands (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k = 0.5000-1.5000 0.5000 ( 108 PWs) bands (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k =-0.2500 0.5000 0.0000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.2500 0.0000 0.5000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.6250-0.3750 0.8750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 1.1250-0.8750 1.3750 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.5000-0.2500 0.7500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 1.0000-0.7500 1.2500 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.7500-0.2500 1.0000 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 1.2500-0.7500 1.5000 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.6250-0.1250 0.8750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 1.1250-0.6250 1.3750 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.5000 0.0000 0.7500 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 1.0000-0.5000 1.2500 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.2500-1.0000 0.0000 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k = 0.2500-1.5000 0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.5000-1.0000 0.0000 ( 108 PWs) bands (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k = 0.0000-1.5000 0.5000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k =-0.1250-0.1250-0.1250 ( 107 PWs) bands (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.3750-0.6250 0.3750 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.2500-0.2500-0.2500 ( 104 PWs) bands (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 0.2500-0.7500 0.2500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.3750-0.3750-0.3750 ( 99 PWs) bands (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.1250-0.8750 0.1250 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.5000 0.5000 0.5000 ( 108 PWs) bands (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k = 1.0000 0.0000 1.0000 ( 108 PWs) bands (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k =-0.3750-0.1250-0.1250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.1250-0.6250 0.3750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.1250 0.1250 0.3750 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.3750-0.3750 0.8750 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.5000-0.2500-0.2500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.0000-0.7500 0.2500 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.2500 0.2500 0.5000 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.2500-0.2500 1.0000 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.3750 0.6250 0.6250 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.8750 0.1250 1.1250 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.6250-0.6250-0.3750 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 1.1250-1.1250 0.1250 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.2500 0.5000 0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.7500 0.0000 1.0000 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k = 0.5000-0.5000-0.2500 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 1.0000-1.0000 0.2500 ( 104 PWs) bands (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k = 0.1250 0.3750 0.3750 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.6250-0.1250 0.8750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.3750-0.3750-0.1250 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.8750-0.8750 0.3750 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.0000 0.2500 0.2500 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.5000-0.2500 0.7500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.6250-0.1250-0.1250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.1250-0.6250 0.3750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.1250 0.1250 0.6250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.3750-0.3750 1.1250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.2500 0.7500 0.7500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.7500 0.2500 1.2500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.7500-0.7500-0.2500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 1.2500-1.2500 0.2500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.1250 0.6250 0.6250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.6250 0.1250 1.1250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.6250-0.6250-0.1250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 1.1250-1.1250 0.3750 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.0000 0.5000 0.5000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.5000 0.0000 1.0000 ( 108 PWs) bands (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k = 0.1250 0.8750 0.8750 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.6250 0.3750 1.3750 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.8750-0.8750-0.1250 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 1.3750-1.3750 0.3750 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.0000 0.7500 0.7500 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.5000 0.2500 1.2500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.5000-0.2500 0.0000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.0000-0.7500 0.5000 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.3750 0.6250 0.8750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.8750 0.1250 1.3750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.6250 0.8750 0.3750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 1.1250 0.3750 0.8750 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.6250-0.8750-0.3750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 1.1250-1.3750 0.1250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.2500 0.5000 0.7500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.7500 0.0000 1.2500 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.5000 0.7500 0.2500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 1.0000 0.2500 0.7500 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.2500 0.7500 1.0000 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.7500 0.2500 1.5000 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.1250 0.6250 0.8750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.6250 0.1250 1.3750 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.6250 0.8750 0.1250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 1.1250 0.3750 0.6250 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.6250-0.8750-0.1250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 1.1250-1.3750 0.3750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.0000 0.5000 0.7500 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.5000 0.0000 1.2500 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 the Fermi energy is 8.1818 ev Writing output data file al.save bravais-lattice index = 2 lattice parameter (a_0) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 15.0000 Ry charge density cut-off = 60.0000 Ry convergence threshold = 1.0E-10 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.5000000 -0.5000000 0.5000000 ) 13 Sym.Ops. (with q -> -q+G ) G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 130 gaussian broad. (Ry)= 0.0500 ngauss = 1 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 2 irreducible representations Representation 1 2 modes -E_u L_3' To be done Representation 2 1 modes -A_2u L_2' To be done PHONON : 18.79s CPU time, 22.55s wall time Alpha used in Ewald sum = 0.7000 Representation # 1 modes # 1 2 Self-consistent Calculation iter # 1 total cpu time : 19.2 secs av.it.: 3.4 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.410E-07 iter # 2 total cpu time : 19.6 secs av.it.: 6.0 thresh= 0.202E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.358E-08 iter # 3 total cpu time : 19.9 secs av.it.: 5.6 thresh= 0.598E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.204E-10 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 20.3 secs av.it.: 4.4 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.277E-03 iter # 2 total cpu time : 20.5 secs av.it.: 5.6 thresh= 0.167E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.333E-03 iter # 3 total cpu time : 20.7 secs av.it.: 5.0 thresh= 0.183E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.700E-08 iter # 4 total cpu time : 20.9 secs av.it.: 5.6 thresh= 0.837E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.340E-09 iter # 5 total cpu time : 21.0 secs av.it.: 5.0 thresh= 0.184E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.126E-11 End of self-consistent calculation Convergence has been achieved Number of q in the star = 4 List of q in the star: 1 0.500000000 -0.500000000 0.500000000 2 0.500000000 0.500000000 0.500000000 3 -0.500000000 -0.500000000 0.500000000 4 0.500000000 -0.500000000 -0.500000000 Diagonalizing the dynamical matrix q = ( 0.500000000 -0.500000000 0.500000000 ) ************************************************************************** omega( 1) = 4.483277 [THz] = 149.547032 [cm-1] omega( 2) = 4.483277 [THz] = 149.547032 [cm-1] omega( 3) = 9.370777 [THz] = 312.577538 [cm-1] ************************************************************************** Mode symmetry, D_3d (-3m) point group: omega( 1 - 2) = 149.5 [cm-1] --> E_u L_3' omega( 3 - 3) = 312.6 [cm-1] --> A_2u L_2' ************************************************************************** electron-phonon interaction ... Gaussian Broadening: 0.005 Ry, ngauss= 0 DOS = 1.338727 states/spin/Ry/Unit Cell at Ef= 8.321708 eV lambda( 1)= 0.0000 gamma= 0.00 GHz lambda( 2)= 0.0000 gamma= 0.00 GHz lambda( 3)= 0.0000 gamma= 0.00 GHz Gaussian Broadening: 0.010 Ry, ngauss= 0 DOS = 1.881758 states/spin/Ry/Unit Cell at Ef= 8.327073 eV lambda( 1)= 0.0267 gamma= 0.96 GHz lambda( 2)= 0.0279 gamma= 1.01 GHz lambda( 3)= 0.0399 gamma= 6.30 GHz Gaussian Broadening: 0.015 Ry, ngauss= 0 DOS = 2.123245 states/spin/Ry/Unit Cell at Ef= 8.328546 eV lambda( 1)= 0.0617 gamma= 2.52 GHz lambda( 2)= 0.0643 gamma= 2.62 GHz lambda( 3)= 0.1005 gamma= 17.89 GHz Gaussian Broadening: 0.020 Ry, ngauss= 0 DOS = 2.249757 states/spin/Ry/Unit Cell at Ef= 8.324245 eV lambda( 1)= 0.0728 gamma= 3.14 GHz lambda( 2)= 0.0753 gamma= 3.25 GHz lambda( 3)= 0.1263 gamma= 23.83 GHz Gaussian Broadening: 0.025 Ry, ngauss= 0 DOS = 2.329820 states/spin/Ry/Unit Cell at Ef= 8.317788 eV lambda( 1)= 0.0785 gamma= 3.51 GHz lambda( 2)= 0.0803 gamma= 3.59 GHz lambda( 3)= 0.1413 gamma= 27.61 GHz Gaussian Broadening: 0.030 Ry, ngauss= 0 DOS = 2.396042 states/spin/Ry/Unit Cell at Ef= 8.311222 eV lambda( 1)= 0.0824 gamma= 3.79 GHz lambda( 2)= 0.0834 gamma= 3.84 GHz lambda( 3)= 0.1501 gamma= 30.16 GHz Gaussian Broadening: 0.035 Ry, ngauss= 0 DOS = 2.455235 states/spin/Ry/Unit Cell at Ef= 8.305187 eV lambda( 1)= 0.0850 gamma= 4.01 GHz lambda( 2)= 0.0854 gamma= 4.02 GHz lambda( 3)= 0.1550 gamma= 31.90 GHz Gaussian Broadening: 0.040 Ry, ngauss= 0 DOS = 2.507879 states/spin/Ry/Unit Cell at Ef= 8.299881 eV lambda( 1)= 0.0870 gamma= 4.19 GHz lambda( 2)= 0.0869 gamma= 4.18 GHz lambda( 3)= 0.1582 gamma= 33.27 GHz Gaussian Broadening: 0.045 Ry, ngauss= 0 DOS = 2.552970 states/spin/Ry/Unit Cell at Ef= 8.295336 eV lambda( 1)= 0.0886 gamma= 4.34 GHz lambda( 2)= 0.0882 gamma= 4.32 GHz lambda( 3)= 0.1607 gamma= 34.40 GHz Gaussian Broadening: 0.050 Ry, ngauss= 0 DOS = 2.589584 states/spin/Ry/Unit Cell at Ef= 8.291478 eV lambda( 1)= 0.0897 gamma= 4.46 GHz lambda( 2)= 0.0890 gamma= 4.42 GHz lambda( 3)= 0.1627 gamma= 35.32 GHz Number of q in the star = 4 List of q in the star: 1 0.500000000 -0.500000000 0.500000000 2 0.500000000 0.500000000 0.500000000 3 -0.500000000 -0.500000000 0.500000000 4 0.500000000 -0.500000000 -0.500000000 Calculation of q = 0.0000000 0.5000000 0.0000000 Planes per process (thick) : nr3 = 15 npp = 15 ncplane = 225 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 15 121 869 15 121 869 55 259 bravais-lattice index = 2 lattice parameter (a_0) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 3.00 number of Kohn-Sham states= 6 kinetic-energy cutoff = 15.0000 Ry charge density cutoff = 60.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) 48 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 200 gaussian broad. (Ry)= 0.0500 ngauss = 1 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0000000 k( 3) = ( -0.1250000 0.1250000 -0.1250000), wk = 0.0156250 k( 4) = ( -0.1250000 0.6250000 -0.1250000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k( 6) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0000000 k( 7) = ( -0.3750000 0.3750000 -0.3750000), wk = 0.0156250 k( 8) = ( -0.3750000 0.8750000 -0.3750000), wk = 0.0000000 k( 9) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0156250 k( 10) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0000000 k( 11) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0039062 k( 12) = ( 0.0000000 0.7500000 0.0000000), wk = 0.0000000 k( 13) = ( -0.1250000 0.3750000 -0.1250000), wk = 0.0156250 k( 14) = ( -0.1250000 0.8750000 -0.1250000), wk = 0.0000000 k( 15) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0156250 k( 16) = ( -0.2500000 1.0000000 -0.2500000), wk = 0.0000000 k( 17) = ( 0.6250000 -0.3750000 0.6250000), wk = 0.0156250 k( 18) = ( 0.6250000 0.1250000 0.6250000), wk = 0.0000000 k( 19) = ( 0.5000000 -0.2500000 0.5000000), wk = 0.0156250 k( 20) = ( 0.5000000 0.2500000 0.5000000), wk = 0.0000000 k( 21) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0156250 k( 22) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0000000 k( 23) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0156250 k( 24) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0000000 k( 25) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0039062 k( 26) = ( 0.0000000 1.0000000 0.0000000), wk = 0.0000000 k( 27) = ( -0.1250000 0.6250000 -0.1250000), wk = 0.0156250 k( 28) = ( -0.1250000 1.1250000 -0.1250000), wk = 0.0000000 k( 29) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0156250 k( 30) = ( 0.7500000 0.2500000 0.7500000), wk = 0.0000000 k( 31) = ( 0.6250000 -0.1250000 0.6250000), wk = 0.0156250 k( 32) = ( 0.6250000 0.3750000 0.6250000), wk = 0.0000000 k( 33) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0156250 k( 34) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0000000 k( 35) = ( 0.0000000 0.7500000 0.0000000), wk = 0.0039062 k( 36) = ( 0.0000000 1.2500000 0.0000000), wk = 0.0000000 k( 37) = ( 0.8750000 -0.1250000 0.8750000), wk = 0.0156250 k( 38) = ( 0.8750000 0.3750000 0.8750000), wk = 0.0000000 k( 39) = ( 0.7500000 0.0000000 0.7500000), wk = 0.0156250 k( 40) = ( 0.7500000 0.5000000 0.7500000), wk = 0.0000000 k( 41) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0039062 k( 42) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0000000 k( 43) = ( -0.2500000 0.5000000 0.0000000), wk = 0.0156250 k( 44) = ( -0.2500000 1.0000000 0.0000000), wk = 0.0000000 k( 45) = ( 0.6250000 -0.3750000 0.8750000), wk = 0.0312500 k( 46) = ( 0.6250000 0.1250000 0.8750000), wk = 0.0000000 k( 47) = ( 0.5000000 -0.2500000 0.7500000), wk = 0.0312500 k( 48) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0000000 k( 49) = ( 0.7500000 -0.2500000 1.0000000), wk = 0.0156250 k( 50) = ( 0.7500000 0.2500000 1.0000000), wk = 0.0000000 k( 51) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0312500 k( 52) = ( 0.6250000 0.3750000 0.8750000), wk = 0.0000000 k( 53) = ( 0.5000000 0.0000000 0.7500000), wk = 0.0312500 k( 54) = ( 0.5000000 0.5000000 0.7500000), wk = 0.0000000 k( 55) = ( -0.2500000 -1.0000000 0.0000000), wk = 0.0156250 k( 56) = ( -0.2500000 -0.5000000 0.0000000), wk = 0.0000000 k( 57) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.0156250 k( 58) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0000000 k( 59) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0156250 k( 60) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0000000 k( 61) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k( 62) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0000000 k( 63) = ( 0.3750000 -0.3750000 0.3750000), wk = 0.0156250 k( 64) = ( 0.3750000 0.1250000 0.3750000), wk = 0.0000000 k( 65) = ( 0.0000000 -0.2500000 0.0000000), wk = 0.0039062 k( 66) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0000000 k( 67) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0156250 k( 68) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0000000 k( 69) = ( 0.1250000 -0.3750000 0.1250000), wk = 0.0156250 k( 70) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0000000 k( 71) = ( 0.3750000 -0.1250000 0.1250000), wk = 0.0312500 k( 72) = ( 0.3750000 0.3750000 0.1250000), wk = 0.0000000 k( 73) = ( 0.1250000 0.1250000 -0.3750000), wk = 0.0312500 k( 74) = ( 0.1250000 0.6250000 -0.3750000), wk = 0.0000000 k( 75) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k( 76) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0000000 k( 77) = ( 0.5000000 -0.2500000 0.2500000), wk = 0.0312500 k( 78) = ( 0.5000000 0.2500000 0.2500000), wk = 0.0000000 k( 79) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 80) = ( 0.2500000 0.7500000 -0.5000000), wk = 0.0000000 k( 81) = ( -0.6250000 0.3750000 -0.6250000), wk = 0.0156250 k( 82) = ( -0.6250000 0.8750000 -0.6250000), wk = 0.0000000 k( 83) = ( -0.3750000 0.6250000 -0.6250000), wk = 0.0312500 k( 84) = ( -0.3750000 1.1250000 -0.6250000), wk = 0.0000000 k( 85) = ( -0.6250000 -0.6250000 0.3750000), wk = 0.0312500 k( 86) = ( -0.6250000 -0.1250000 0.3750000), wk = 0.0000000 k( 87) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0156250 k( 88) = ( -0.5000000 0.7500000 -0.5000000), wk = 0.0000000 k( 89) = ( -0.2500000 0.5000000 -0.5000000), wk = 0.0312500 k( 90) = ( -0.2500000 1.0000000 -0.5000000), wk = 0.0000000 k( 91) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 92) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0000000 k( 93) = ( -0.3750000 0.1250000 -0.3750000), wk = 0.0156250 k( 94) = ( -0.3750000 0.6250000 -0.3750000), wk = 0.0000000 k( 95) = ( -0.1250000 0.3750000 -0.3750000), wk = 0.0312500 k( 96) = ( -0.1250000 0.8750000 -0.3750000), wk = 0.0000000 k( 97) = ( -0.3750000 -0.3750000 0.1250000), wk = 0.0312500 k( 98) = ( -0.3750000 0.1250000 0.1250000), wk = 0.0000000 k( 99) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0156250 k( 100) = ( 0.0000000 0.7500000 -0.2500000), wk = 0.0000000 k( 101) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k( 102) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0000000 k( 103) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0039062 k( 104) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 105) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0156250 k( 106) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0000000 k( 107) = ( 0.1250000 -0.6250000 0.1250000), wk = 0.0156250 k( 108) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0000000 k( 109) = ( 0.6250000 -0.1250000 0.1250000), wk = 0.0312500 k( 110) = ( 0.6250000 0.3750000 0.1250000), wk = 0.0000000 k( 111) = ( 0.1250000 0.1250000 -0.6250000), wk = 0.0312500 k( 112) = ( 0.1250000 0.6250000 -0.6250000), wk = 0.0000000 k( 113) = ( -0.7500000 0.2500000 -0.7500000), wk = 0.0156250 k( 114) = ( -0.7500000 0.7500000 -0.7500000), wk = 0.0000000 k( 115) = ( -0.2500000 0.7500000 -0.7500000), wk = 0.0312500 k( 116) = ( -0.2500000 1.2500000 -0.7500000), wk = 0.0000000 k( 117) = ( -0.7500000 -0.7500000 0.2500000), wk = 0.0312500 k( 118) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.0000000 k( 119) = ( -0.6250000 0.1250000 -0.6250000), wk = 0.0156250 k( 120) = ( -0.6250000 0.6250000 -0.6250000), wk = 0.0000000 k( 121) = ( -0.1250000 0.6250000 -0.6250000), wk = 0.0312500 k( 122) = ( -0.1250000 1.1250000 -0.6250000), wk = 0.0000000 k( 123) = ( -0.6250000 -0.6250000 0.1250000), wk = 0.0312500 k( 124) = ( -0.6250000 -0.1250000 0.1250000), wk = 0.0000000 k( 125) = ( 0.0000000 0.5000000 -0.5000000), wk = 0.0156250 k( 126) = ( 0.0000000 1.0000000 -0.5000000), wk = 0.0000000 k( 127) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 128) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0000000 k( 129) = ( 0.0000000 -0.7500000 0.0000000), wk = 0.0039062 k( 130) = ( 0.0000000 -0.2500000 0.0000000), wk = 0.0000000 k( 131) = ( 0.7500000 0.0000000 0.0000000), wk = 0.0156250 k( 132) = ( 0.7500000 0.5000000 0.0000000), wk = 0.0000000 k( 133) = ( -0.8750000 0.1250000 -0.8750000), wk = 0.0156250 k( 134) = ( -0.8750000 0.6250000 -0.8750000), wk = 0.0000000 k( 135) = ( -0.1250000 0.8750000 -0.8750000), wk = 0.0312500 k( 136) = ( -0.1250000 1.3750000 -0.8750000), wk = 0.0000000 k( 137) = ( -0.8750000 -0.8750000 0.1250000), wk = 0.0312500 k( 138) = ( -0.8750000 -0.3750000 0.1250000), wk = 0.0000000 k( 139) = ( 0.0000000 0.7500000 -0.7500000), wk = 0.0156250 k( 140) = ( 0.0000000 1.2500000 -0.7500000), wk = 0.0000000 k( 141) = ( -0.7500000 -0.7500000 0.0000000), wk = 0.0156250 k( 142) = ( -0.7500000 -0.2500000 0.0000000), wk = 0.0000000 k( 143) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0078125 k( 144) = ( -1.0000000 0.5000000 0.0000000), wk = 0.0000000 k( 145) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k( 146) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0000000 k( 147) = ( 0.5000000 -0.2500000 0.0000000), wk = 0.0156250 k( 148) = ( 0.5000000 0.2500000 0.0000000), wk = 0.0000000 k( 149) = ( 0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 150) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0000000 k( 151) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0156250 k( 152) = ( 0.0000000 0.7500000 -0.5000000), wk = 0.0000000 k( 153) = ( -0.6250000 0.3750000 -0.8750000), wk = 0.0312500 k( 154) = ( -0.6250000 0.8750000 -0.8750000), wk = 0.0000000 k( 155) = ( -0.3750000 0.6250000 -0.8750000), wk = 0.0312500 k( 156) = ( -0.3750000 1.1250000 -0.8750000), wk = 0.0000000 k( 157) = ( -0.3750000 0.8750000 -0.6250000), wk = 0.0312500 k( 158) = ( -0.3750000 1.3750000 -0.6250000), wk = 0.0000000 k( 159) = ( -0.6250000 -0.8750000 0.3750000), wk = 0.0312500 k( 160) = ( -0.6250000 -0.3750000 0.3750000), wk = 0.0000000 k( 161) = ( 0.8750000 -0.6250000 0.3750000), wk = 0.0312500 k( 162) = ( 0.8750000 -0.1250000 0.3750000), wk = 0.0000000 k( 163) = ( -0.5000000 0.2500000 -0.7500000), wk = 0.0312500 k( 164) = ( -0.5000000 0.7500000 -0.7500000), wk = 0.0000000 k( 165) = ( -0.2500000 0.5000000 -0.7500000), wk = 0.0312500 k( 166) = ( -0.2500000 1.0000000 -0.7500000), wk = 0.0000000 k( 167) = ( -0.7500000 0.2500000 -1.0000000), wk = 0.0156250 k( 168) = ( -0.7500000 0.7500000 -1.0000000), wk = 0.0000000 k( 169) = ( -0.2500000 0.7500000 -1.0000000), wk = 0.0156250 k( 170) = ( -0.2500000 1.2500000 -1.0000000), wk = 0.0000000 k( 171) = ( -0.2500000 1.0000000 -0.7500000), wk = 0.0312500 k( 172) = ( -0.2500000 1.5000000 -0.7500000), wk = 0.0000000 k( 173) = ( 1.0000000 -0.7500000 0.2500000), wk = 0.0156250 k( 174) = ( 1.0000000 -0.2500000 0.2500000), wk = 0.0000000 k( 175) = ( -0.6250000 0.1250000 -0.8750000), wk = 0.0312500 k( 176) = ( -0.6250000 0.6250000 -0.8750000), wk = 0.0000000 k( 177) = ( -0.1250000 0.6250000 -0.8750000), wk = 0.0312500 k( 178) = ( -0.1250000 1.1250000 -0.8750000), wk = 0.0000000 k( 179) = ( -0.1250000 0.8750000 -0.6250000), wk = 0.0312500 k( 180) = ( -0.1250000 1.3750000 -0.6250000), wk = 0.0000000 k( 181) = ( -0.6250000 -0.8750000 0.1250000), wk = 0.0312500 k( 182) = ( -0.6250000 -0.3750000 0.1250000), wk = 0.0000000 k( 183) = ( 0.8750000 -0.6250000 0.1250000), wk = 0.0312500 k( 184) = ( 0.8750000 -0.1250000 0.1250000), wk = 0.0000000 k( 185) = ( 0.0000000 0.5000000 -0.7500000), wk = 0.0156250 k( 186) = ( 0.0000000 1.0000000 -0.7500000), wk = 0.0000000 k( 187) = ( 0.0000000 0.7500000 -0.5000000), wk = 0.0156250 k( 188) = ( 0.0000000 1.2500000 -0.5000000), wk = 0.0000000 k( 189) = ( -0.5000000 -0.7500000 0.0000000), wk = 0.0156250 k( 190) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0000000 k( 191) = ( 0.7500000 -0.5000000 0.0000000), wk = 0.0156250 k( 192) = ( 0.7500000 0.0000000 0.0000000), wk = 0.0000000 k( 193) = ( -1.0000000 -0.2500000 0.0000000), wk = 0.0078125 k( 194) = ( -1.0000000 0.2500000 0.0000000), wk = 0.0000000 k( 195) = ( -1.0000000 0.0000000 0.2500000), wk = 0.0156250 k( 196) = ( -1.0000000 0.5000000 0.2500000), wk = 0.0000000 k( 197) = ( 0.0000000 0.2500000 1.0000000), wk = 0.0078125 k( 198) = ( 0.0000000 0.7500000 1.0000000), wk = 0.0000000 k( 199) = ( -1.0000000 -0.5000000 0.0000000), wk = 0.0078125 k( 200) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0000000 G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 113, 6) NL pseudopotentials 0.01 Mb ( 113, 4) Each V/rho on FFT grid 0.05 Mb ( 3375) Each G-vector array 0.01 Mb ( 869) G-vector shells 0.00 Mb ( 31) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 113, 24) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.00 Mb ( 4, 6) The potential is recalculated from file : /home/dalcorso/tmp/_phal.save/charge-density.dat Starting wfc are 9 atomic wfcs total cpu time spent up to now is 23.60 secs per-process dynamical memory: 7.5 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 3.33E-10, avg # of iterations = 10.1 total cpu time spent up to now is 26.41 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): -3.1903 21.1794 21.1794 21.1794 22.5563 22.5563 k = 0.0000 0.5000 0.0000 ( 101 PWs) bands (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k =-0.1250 0.1250-0.1250 ( 107 PWs) bands (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k =-0.1250 0.6250-0.1250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.2500 0.2500-0.2500 ( 104 PWs) bands (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k =-0.2500 0.7500-0.2500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.3750 0.3750-0.3750 ( 99 PWs) bands (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k =-0.3750 0.8750-0.3750 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.5000-0.5000 0.5000 ( 108 PWs) bands (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k = 0.5000 0.0000 0.5000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.0000 0.2500 0.0000 ( 109 PWs) bands (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.0000 0.7500 0.0000 ( 104 PWs) bands (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k =-0.1250 0.3750-0.1250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.1250 0.8750-0.1250 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.2500 0.5000-0.2500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k =-0.2500 1.0000-0.2500 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.6250-0.3750 0.6250 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.6250 0.1250 0.6250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.5000-0.2500 0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.5000 0.2500 0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.3750-0.1250 0.3750 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.3750 0.3750 0.3750 ( 99 PWs) bands (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.2500 0.0000 0.2500 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.2500 0.5000 0.2500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.0000 0.5000 0.0000 ( 101 PWs) bands (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k =-0.1250 0.6250-0.1250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.1250 1.1250-0.1250 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.7500-0.2500 0.7500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.7500 0.2500 0.7500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.6250-0.1250 0.6250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.6250 0.3750 0.6250 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.5000 0.0000 0.5000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.5000 0.5000 0.5000 ( 108 PWs) bands (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k = 0.0000 0.7500 0.0000 ( 104 PWs) bands (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k = 0.0000 1.2500 0.0000 ( 104 PWs) bands (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k = 0.8750-0.1250 0.8750 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.8750 0.3750 0.8750 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.7500 0.0000 0.7500 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.7500 0.5000 0.7500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.0000-1.0000 0.0000 ( 108 PWs) bands (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k = 0.0000-0.5000 0.0000 ( 101 PWs) bands (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k =-0.2500 0.5000 0.0000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.2500 1.0000 0.0000 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k = 0.6250-0.3750 0.8750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.6250 0.1250 0.8750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.5000-0.2500 0.7500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.5000 0.2500 0.7500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.7500-0.2500 1.0000 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.7500 0.2500 1.0000 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.6250-0.1250 0.8750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.6250 0.3750 0.8750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.5000 0.0000 0.7500 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.5000 0.5000 0.7500 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.2500-1.0000 0.0000 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.2500-0.5000 0.0000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.5000-1.0000 0.0000 ( 108 PWs) bands (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k =-0.5000-0.5000 0.0000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.1250-0.1250 0.1250 ( 107 PWs) bands (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.1250 0.3750 0.1250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.2500-0.2500 0.2500 ( 104 PWs) bands (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 0.2500 0.2500 0.2500 ( 104 PWs) bands (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 0.3750-0.3750 0.3750 ( 99 PWs) bands (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.3750 0.1250 0.3750 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.0000-0.2500 0.0000 ( 109 PWs) bands (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.0000 0.2500 0.0000 ( 109 PWs) bands (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.2500 0.0000 0.0000 ( 109 PWs) bands (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.2500 0.5000 0.0000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.1250-0.3750 0.1250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.1250 0.1250 0.1250 ( 107 PWs) bands (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.3750-0.1250 0.1250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.3750 0.3750 0.1250 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.1250 0.1250-0.3750 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.1250 0.6250-0.3750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.2500-0.5000 0.2500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.2500 0.0000 0.2500 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.5000-0.2500 0.2500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.5000 0.2500 0.2500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.2500 0.2500-0.5000 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.2500 0.7500-0.5000 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.6250 0.3750-0.6250 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.6250 0.8750-0.6250 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.3750 0.6250-0.6250 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.3750 1.1250-0.6250 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.6250-0.6250 0.3750 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.6250-0.1250 0.3750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.5000 0.2500-0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.5000 0.7500-0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.2500 0.5000-0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.2500 1.0000-0.5000 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.5000-0.5000 0.2500 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.5000 0.0000 0.2500 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.3750 0.1250-0.3750 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.3750 0.6250-0.3750 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.1250 0.3750-0.3750 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.1250 0.8750-0.3750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.3750-0.3750 0.1250 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.3750 0.1250 0.1250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.0000 0.2500-0.2500 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.0000 0.7500-0.2500 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.2500-0.2500 0.0000 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k =-0.2500 0.2500 0.0000 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.0000-0.5000 0.0000 ( 101 PWs) bands (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): -3.1903 21.1794 21.1794 21.1794 22.5563 22.5563 k = 0.5000 0.0000 0.0000 ( 101 PWs) bands (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.5000 0.5000 0.0000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.1250-0.6250 0.1250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.1250-0.1250 0.1250 ( 107 PWs) bands (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.6250-0.1250 0.1250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.6250 0.3750 0.1250 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.1250 0.1250-0.6250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.1250 0.6250-0.6250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.7500 0.2500-0.7500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.7500 0.7500-0.7500 ( 104 PWs) bands (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k =-0.2500 0.7500-0.7500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.2500 1.2500-0.7500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.7500-0.7500 0.2500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.7500-0.2500 0.2500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.6250 0.1250-0.6250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.6250 0.6250-0.6250 ( 99 PWs) bands (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k =-0.1250 0.6250-0.6250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.1250 1.1250-0.6250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.6250-0.6250 0.1250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.6250-0.1250 0.1250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.0000 0.5000-0.5000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.0000 1.0000-0.5000 ( 108 PWs) bands (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k =-0.5000-0.5000 0.0000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k =-0.5000 0.0000 0.0000 ( 101 PWs) bands (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.0000-0.7500 0.0000 ( 104 PWs) bands (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k = 0.0000-0.2500 0.0000 ( 109 PWs) bands (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.7500 0.0000 0.0000 ( 104 PWs) bands (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k = 0.7500 0.5000 0.0000 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.8750 0.1250-0.8750 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.8750 0.6250-0.8750 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.1250 0.8750-0.8750 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.1250 1.3750-0.8750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.8750-0.8750 0.1250 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.8750-0.3750 0.1250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.0000 0.7500-0.7500 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.0000 1.2500-0.7500 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k =-0.7500-0.7500 0.0000 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k =-0.7500-0.2500 0.0000 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-1.0000 0.0000 0.0000 ( 108 PWs) bands (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k =-1.0000 0.5000 0.0000 ( 108 PWs) bands (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k = 0.2500-0.5000 0.0000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.2500 0.0000 0.0000 ( 109 PWs) bands (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.5000-0.2500 0.0000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.5000 0.2500 0.0000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.5000 0.0000 0.2500 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.5000 0.5000 0.2500 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.0000 0.2500-0.5000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.0000 0.7500-0.5000 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.6250 0.3750-0.8750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.6250 0.8750-0.8750 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.3750 0.6250-0.8750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.3750 1.1250-0.8750 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.3750 0.8750-0.6250 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.3750 1.3750-0.6250 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.6250-0.8750 0.3750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.6250-0.3750 0.3750 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.8750-0.6250 0.3750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.8750-0.1250 0.3750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.5000 0.2500-0.7500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.5000 0.7500-0.7500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k =-0.2500 0.5000-0.7500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.2500 1.0000-0.7500 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.7500 0.2500-1.0000 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.7500 0.7500-1.0000 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k =-0.2500 0.7500-1.0000 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.2500 1.2500-1.0000 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.2500 1.0000-0.7500 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.2500 1.5000-0.7500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 1.0000-0.7500 0.2500 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 1.0000-0.2500 0.2500 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k =-0.6250 0.1250-0.8750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.6250 0.6250-0.8750 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.1250 0.6250-0.8750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.1250 1.1250-0.8750 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.1250 0.8750-0.6250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.1250 1.3750-0.6250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.6250-0.8750 0.1250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.6250-0.3750 0.1250 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.8750-0.6250 0.1250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.8750-0.1250 0.1250 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.0000 0.5000-0.7500 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.0000 1.0000-0.7500 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k = 0.0000 0.7500-0.5000 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.0000 1.2500-0.5000 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.5000-0.7500 0.0000 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.5000-0.2500 0.0000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.7500-0.5000 0.0000 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.7500 0.0000 0.0000 ( 104 PWs) bands (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k =-1.0000-0.2500 0.0000 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-1.0000 0.2500 0.0000 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-1.0000 0.0000 0.2500 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-1.0000 0.5000 0.2500 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.0000 0.2500 1.0000 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k = 0.0000 0.7500 1.0000 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-1.0000-0.5000 0.0000 ( 108 PWs) bands (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k =-1.0000 0.0000 0.0000 ( 108 PWs) bands (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 the Fermi energy is 8.1818 ev Writing output data file al.save bravais-lattice index = 2 lattice parameter (a_0) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 15.0000 Ry charge density cut-off = 60.0000 Ry convergence threshold = 1.0E-10 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.0000000 0.5000000 0.0000000 ) 8 Sym.Ops. (no q -> -q+G ) G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 200 gaussian broad. (Ry)= 0.0500 ngauss = 1 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 2 irreducible representations Representation 1 1 modes -A_1 G_1 D_1 To be done Representation 2 2 modes -E G_5 D_5 To be done PHONON : 27.55s CPU time, 32.50s wall time Alpha used in Ewald sum = 0.7000 Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 27.9 secs av.it.: 4.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.885E-02 iter # 2 total cpu time : 28.1 secs av.it.: 4.6 thresh= 0.941E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.195E+00 iter # 3 total cpu time : 28.4 secs av.it.: 4.4 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.552E-07 iter # 4 total cpu time : 28.7 secs av.it.: 5.8 thresh= 0.235E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.119E-08 iter # 5 total cpu time : 28.9 secs av.it.: 5.0 thresh= 0.344E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.540E-12 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 29.6 secs av.it.: 3.5 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.101E-06 iter # 2 total cpu time : 30.2 secs av.it.: 6.2 thresh= 0.318E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.353E-08 iter # 3 total cpu time : 30.7 secs av.it.: 5.5 thresh= 0.594E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.200E-09 iter # 4 total cpu time : 31.3 secs av.it.: 5.3 thresh= 0.141E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.190E-13 End of self-consistent calculation Convergence has been achieved Number of q in the star = 6 List of q in the star: 1 0.000000000 0.500000000 0.000000000 2 0.000000000 -0.500000000 0.000000000 3 0.500000000 0.000000000 0.000000000 4 0.000000000 0.000000000 0.500000000 5 -0.500000000 0.000000000 0.000000000 6 0.000000000 0.000000000 -0.500000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.500000000 0.000000000 ) ************************************************************************** omega( 1) = 4.263961 [THz] = 142.231387 [cm-1] omega( 2) = 4.263961 [THz] = 142.231387 [cm-1] omega( 3) = 6.793189 [THz] = 226.597898 [cm-1] ************************************************************************** Mode symmetry, C_4v (4mm) point group: omega( 1 - 2) = 142.2 [cm-1] --> E G_5 D_5 omega( 3 - 3) = 226.6 [cm-1] --> A_1 G_1 D_1 ************************************************************************** electron-phonon interaction ... Gaussian Broadening: 0.005 Ry, ngauss= 0 DOS = 1.338727 states/spin/Ry/Unit Cell at Ef= 8.321708 eV lambda( 1)= 0.0003 gamma= 0.01 GHz lambda( 2)= 0.0004 gamma= 0.01 GHz lambda( 3)= 0.0020 gamma= 0.12 GHz Gaussian Broadening: 0.010 Ry, ngauss= 0 DOS = 1.881758 states/spin/Ry/Unit Cell at Ef= 8.327073 eV lambda( 1)= 0.0539 gamma= 1.76 GHz lambda( 2)= 0.0605 gamma= 1.98 GHz lambda( 3)= 0.0593 gamma= 4.92 GHz Gaussian Broadening: 0.015 Ry, ngauss= 0 DOS = 2.123245 states/spin/Ry/Unit Cell at Ef= 8.328546 eV lambda( 1)= 0.0941 gamma= 3.47 GHz lambda( 2)= 0.1042 gamma= 3.84 GHz lambda( 3)= 0.0875 gamma= 8.18 GHz Gaussian Broadening: 0.020 Ry, ngauss= 0 DOS = 2.249757 states/spin/Ry/Unit Cell at Ef= 8.324245 eV lambda( 1)= 0.1022 gamma= 3.99 GHz lambda( 2)= 0.1125 gamma= 4.39 GHz lambda( 3)= 0.1090 gamma= 10.80 GHz Gaussian Broadening: 0.025 Ry, ngauss= 0 DOS = 2.329820 states/spin/Ry/Unit Cell at Ef= 8.317788 eV lambda( 1)= 0.1062 gamma= 4.29 GHz lambda( 2)= 0.1160 gamma= 4.69 GHz lambda( 3)= 0.1398 gamma= 14.35 GHz Gaussian Broadening: 0.030 Ry, ngauss= 0 DOS = 2.396042 states/spin/Ry/Unit Cell at Ef= 8.311222 eV lambda( 1)= 0.1122 gamma= 4.67 GHz lambda( 2)= 0.1213 gamma= 5.05 GHz lambda( 3)= 0.1698 gamma= 17.93 GHz Gaussian Broadening: 0.035 Ry, ngauss= 0 DOS = 2.455235 states/spin/Ry/Unit Cell at Ef= 8.305187 eV lambda( 1)= 0.1198 gamma= 5.11 GHz lambda( 2)= 0.1282 gamma= 5.46 GHz lambda( 3)= 0.1936 gamma= 20.94 GHz Gaussian Broadening: 0.040 Ry, ngauss= 0 DOS = 2.507879 states/spin/Ry/Unit Cell at Ef= 8.299881 eV lambda( 1)= 0.1278 gamma= 5.56 GHz lambda( 2)= 0.1353 gamma= 5.89 GHz lambda( 3)= 0.2116 gamma= 23.39 GHz Gaussian Broadening: 0.045 Ry, ngauss= 0 DOS = 2.552970 states/spin/Ry/Unit Cell at Ef= 8.295336 eV lambda( 1)= 0.1351 gamma= 5.99 GHz lambda( 2)= 0.1418 gamma= 6.29 GHz lambda( 3)= 0.2254 gamma= 25.36 GHz Gaussian Broadening: 0.050 Ry, ngauss= 0 DOS = 2.589584 states/spin/Ry/Unit Cell at Ef= 8.291478 eV lambda( 1)= 0.1412 gamma= 6.35 GHz lambda( 2)= 0.1472 gamma= 6.62 GHz lambda( 3)= 0.2359 gamma= 26.92 GHz Number of q in the star = 6 List of q in the star: 1 0.000000000 0.500000000 0.000000000 2 0.000000000 -0.500000000 0.000000000 3 0.500000000 0.000000000 0.000000000 4 0.000000000 0.000000000 0.500000000 5 -0.500000000 0.000000000 0.000000000 6 0.000000000 0.000000000 -0.500000000 Calculation of q = 0.7500000 -0.2500000 0.7500000 Planes per process (thick) : nr3 = 15 npp = 15 ncplane = 225 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 15 121 869 15 121 869 61 339 bravais-lattice index = 2 lattice parameter (a_0) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 3.00 number of Kohn-Sham states= 6 kinetic-energy cutoff = 15.0000 Ry charge density cutoff = 60.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) 48 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 576 gaussian broad. (Ry)= 0.0500 ngauss = 1 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0000000 k( 3) = ( -0.1250000 0.1250000 -0.1250000), wk = 0.0039062 k( 4) = ( 0.6250000 -0.1250000 0.6250000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0039062 k( 6) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0000000 k( 7) = ( -0.3750000 0.3750000 -0.3750000), wk = 0.0039062 k( 8) = ( 0.3750000 0.1250000 0.3750000), wk = 0.0000000 k( 9) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0039062 k( 10) = ( 1.2500000 -0.7500000 1.2500000), wk = 0.0000000 k( 11) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0039062 k( 12) = ( 0.7500000 0.0000000 0.7500000), wk = 0.0000000 k( 13) = ( -0.1250000 0.3750000 -0.1250000), wk = 0.0039062 k( 14) = ( 0.6250000 0.1250000 0.6250000), wk = 0.0000000 k( 15) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0039062 k( 16) = ( 0.5000000 0.2500000 0.5000000), wk = 0.0000000 k( 17) = ( 0.6250000 -0.3750000 0.6250000), wk = 0.0039062 k( 18) = ( 1.3750000 -0.6250000 1.3750000), wk = 0.0000000 k( 19) = ( 0.5000000 -0.2500000 0.5000000), wk = 0.0039062 k( 20) = ( 1.2500000 -0.5000000 1.2500000), wk = 0.0000000 k( 21) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0039062 k( 22) = ( 1.1250000 -0.3750000 1.1250000), wk = 0.0000000 k( 23) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0039062 k( 24) = ( 1.0000000 -0.2500000 1.0000000), wk = 0.0000000 k( 25) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0039062 k( 26) = ( 0.7500000 0.2500000 0.7500000), wk = 0.0000000 k( 27) = ( -0.1250000 0.6250000 -0.1250000), wk = 0.0039062 k( 28) = ( 0.6250000 0.3750000 0.6250000), wk = 0.0000000 k( 29) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0039062 k( 30) = ( 1.5000000 -0.5000000 1.5000000), wk = 0.0000000 k( 31) = ( 0.6250000 -0.1250000 0.6250000), wk = 0.0039062 k( 32) = ( 1.3750000 -0.3750000 1.3750000), wk = 0.0000000 k( 33) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0039062 k( 34) = ( 1.2500000 -0.2500000 1.2500000), wk = 0.0000000 k( 35) = ( 0.0000000 0.7500000 0.0000000), wk = 0.0039062 k( 36) = ( 0.7500000 0.5000000 0.7500000), wk = 0.0000000 k( 37) = ( 0.8750000 -0.1250000 0.8750000), wk = 0.0039062 k( 38) = ( 1.6250000 -0.3750000 1.6250000), wk = 0.0000000 k( 39) = ( 0.7500000 0.0000000 0.7500000), wk = 0.0039062 k( 40) = ( 1.5000000 -0.2500000 1.5000000), wk = 0.0000000 k( 41) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0039062 k( 42) = ( 0.7500000 -1.2500000 0.7500000), wk = 0.0000000 k( 43) = ( -0.2500000 0.5000000 0.0000000), wk = 0.0078125 k( 44) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0000000 k( 45) = ( 0.6250000 -0.3750000 0.8750000), wk = 0.0078125 k( 46) = ( 1.3750000 -0.6250000 1.6250000), wk = 0.0000000 k( 47) = ( 0.5000000 -0.2500000 0.7500000), wk = 0.0078125 k( 48) = ( 1.2500000 -0.5000000 1.5000000), wk = 0.0000000 k( 49) = ( 0.7500000 -0.2500000 1.0000000), wk = 0.0078125 k( 50) = ( 1.5000000 -0.5000000 1.7500000), wk = 0.0000000 k( 51) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0078125 k( 52) = ( 1.3750000 -0.3750000 1.6250000), wk = 0.0000000 k( 53) = ( 0.5000000 0.0000000 0.7500000), wk = 0.0078125 k( 54) = ( 1.2500000 -0.2500000 1.5000000), wk = 0.0000000 k( 55) = ( -0.2500000 -1.0000000 0.0000000), wk = 0.0078125 k( 56) = ( 0.5000000 -1.2500000 0.7500000), wk = 0.0000000 k( 57) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.0078125 k( 58) = ( 0.2500000 -1.2500000 0.7500000), wk = 0.0000000 k( 59) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0039062 k( 60) = ( 0.8750000 -0.1250000 0.8750000), wk = 0.0000000 k( 61) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0078125 k( 62) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0000000 k( 63) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0039062 k( 64) = ( 0.8750000 -0.3750000 0.8750000), wk = 0.0000000 k( 65) = ( -0.1250000 -0.1250000 -0.1250000), wk = 0.0039062 k( 66) = ( 0.6250000 -0.3750000 0.6250000), wk = 0.0000000 k( 67) = ( 0.1250000 -0.1250000 -0.1250000), wk = 0.0078125 k( 68) = ( 0.8750000 -0.3750000 0.6250000), wk = 0.0000000 k( 69) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0039062 k( 70) = ( 1.0000000 0.0000000 1.0000000), wk = 0.0000000 k( 71) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0078125 k( 72) = ( 0.5000000 0.0000000 1.0000000), wk = 0.0000000 k( 73) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0039062 k( 74) = ( 1.0000000 -0.5000000 1.0000000), wk = 0.0000000 k( 75) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0039062 k( 76) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0000000 k( 77) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0078125 k( 78) = ( 1.0000000 -0.5000000 0.5000000), wk = 0.0000000 k( 79) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0039062 k( 80) = ( 1.1250000 0.1250000 1.1250000), wk = 0.0000000 k( 81) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0078125 k( 82) = ( 0.3750000 0.1250000 1.1250000), wk = 0.0000000 k( 83) = ( 0.3750000 -0.3750000 0.3750000), wk = 0.0039062 k( 84) = ( 1.1250000 -0.6250000 1.1250000), wk = 0.0000000 k( 85) = ( -0.3750000 -0.3750000 -0.3750000), wk = 0.0039062 k( 86) = ( 0.3750000 -0.6250000 0.3750000), wk = 0.0000000 k( 87) = ( 0.3750000 -0.3750000 -0.3750000), wk = 0.0078125 k( 88) = ( 1.1250000 -0.6250000 0.3750000), wk = 0.0000000 k( 89) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0039062 k( 90) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 91) = ( 0.5000000 -0.5000000 -0.5000000), wk = 0.0078125 k( 92) = ( 1.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 93) = ( 0.0000000 -0.2500000 0.0000000), wk = 0.0039062 k( 94) = ( 0.7500000 -0.5000000 0.7500000), wk = 0.0000000 k( 95) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0078125 k( 96) = ( 1.0000000 -0.2500000 0.7500000), wk = 0.0000000 k( 97) = ( -0.2500000 0.0000000 0.0000000), wk = 0.0078125 k( 98) = ( 0.5000000 -0.2500000 0.7500000), wk = 0.0000000 k( 99) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0039062 k( 100) = ( 0.8750000 0.1250000 0.8750000), wk = 0.0000000 k( 101) = ( -0.1250000 0.3750000 0.1250000), wk = 0.0078125 k( 102) = ( 0.6250000 0.1250000 0.8750000), wk = 0.0000000 k( 103) = ( 0.1250000 -0.3750000 0.1250000), wk = 0.0039062 k( 104) = ( 0.8750000 -0.6250000 0.8750000), wk = 0.0000000 k( 105) = ( 0.3750000 -0.1250000 0.1250000), wk = 0.0078125 k( 106) = ( 1.1250000 -0.3750000 0.8750000), wk = 0.0000000 k( 107) = ( -0.3750000 -0.1250000 -0.1250000), wk = 0.0078125 k( 108) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0000000 k( 109) = ( 0.1250000 0.1250000 -0.3750000), wk = 0.0078125 k( 110) = ( 0.8750000 -0.1250000 0.3750000), wk = 0.0000000 k( 111) = ( -0.1250000 0.1250000 0.3750000), wk = 0.0078125 k( 112) = ( 0.6250000 -0.1250000 1.1250000), wk = 0.0000000 k( 113) = ( 0.3750000 -0.1250000 -0.1250000), wk = 0.0078125 k( 114) = ( 1.1250000 -0.3750000 0.6250000), wk = 0.0000000 k( 115) = ( -0.3750000 -0.1250000 0.1250000), wk = 0.0078125 k( 116) = ( 0.3750000 -0.3750000 0.8750000), wk = 0.0000000 k( 117) = ( 0.3750000 0.1250000 0.1250000), wk = 0.0078125 k( 118) = ( 1.1250000 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wk = 0.0000000 k( 285) = ( 0.7500000 -0.7500000 -0.2500000), wk = 0.0078125 k( 286) = ( 1.5000000 -1.0000000 0.5000000), wk = 0.0000000 k( 287) = ( -0.2500000 0.7500000 0.7500000), wk = 0.0078125 k( 288) = ( 0.5000000 0.5000000 1.5000000), wk = 0.0000000 k( 289) = ( 0.2500000 0.7500000 -0.7500000), wk = 0.0078125 k( 290) = ( 1.0000000 0.5000000 0.0000000), wk = 0.0000000 k( 291) = ( -0.2500000 -0.7500000 -0.7500000), wk = 0.0078125 k( 292) = ( 0.5000000 -1.0000000 0.0000000), wk = 0.0000000 k( 293) = ( -0.7500000 0.2500000 0.7500000), wk = 0.0078125 k( 294) = ( 0.0000000 0.0000000 1.5000000), wk = 0.0000000 k( 295) = ( 0.7500000 -0.7500000 0.2500000), wk = 0.0078125 k( 296) = ( 1.5000000 -1.0000000 1.0000000), wk = 0.0000000 k( 297) = ( 0.7500000 0.2500000 0.7500000), wk = 0.0039062 k( 298) = ( 1.5000000 0.0000000 1.5000000), wk = 0.0000000 k( 299) = ( -0.6250000 -0.1250000 -0.6250000), wk = 0.0039062 k( 300) = ( 0.1250000 -0.3750000 0.1250000), wk = 0.0000000 k( 301) = ( 0.6250000 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351) = ( 0.1250000 0.8750000 0.8750000), wk = 0.0078125 k( 352) = ( 0.8750000 0.6250000 1.6250000), wk = 0.0000000 k( 353) = ( -0.8750000 -0.8750000 0.1250000), wk = 0.0078125 k( 354) = ( -0.1250000 -1.1250000 0.8750000), wk = 0.0000000 k( 355) = ( 0.8750000 -0.8750000 -0.1250000), wk = 0.0078125 k( 356) = ( 1.6250000 -1.1250000 0.6250000), wk = 0.0000000 k( 357) = ( -0.1250000 0.8750000 0.8750000), wk = 0.0078125 k( 358) = ( 0.6250000 0.6250000 1.6250000), wk = 0.0000000 k( 359) = ( 0.1250000 0.8750000 -0.8750000), wk = 0.0078125 k( 360) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.0000000 k( 361) = ( -0.1250000 -0.8750000 -0.8750000), wk = 0.0078125 k( 362) = ( 0.6250000 -1.1250000 -0.1250000), wk = 0.0000000 k( 363) = ( -0.8750000 0.1250000 0.8750000), wk = 0.0078125 k( 364) = ( -0.1250000 -0.1250000 1.6250000), wk = 0.0000000 k( 365) = ( 0.8750000 -0.8750000 0.1250000), wk = 0.0078125 k( 366) = ( 1.6250000 -1.1250000 0.8750000), wk = 0.0000000 k( 367) = ( 0.8750000 0.1250000 0.8750000), wk = 0.0039062 k( 368) = ( 1.6250000 -0.1250000 1.6250000), wk = 0.0000000 k( 369) = ( -0.7500000 0.0000000 -0.7500000), wk = 0.0039062 k( 370) = ( 0.0000000 -0.2500000 0.0000000), wk = 0.0000000 k( 371) = ( 0.7500000 0.0000000 -0.7500000), wk = 0.0078125 k( 372) = ( 1.5000000 -0.2500000 0.0000000), wk = 0.0000000 k( 373) = ( 0.0000000 0.7500000 -0.7500000), wk = 0.0078125 k( 374) = ( 0.7500000 0.5000000 0.0000000), wk = 0.0000000 k( 375) = ( 0.0000000 0.7500000 0.7500000), wk = 0.0078125 k( 376) = ( 0.7500000 0.5000000 1.5000000), wk = 0.0000000 k( 377) = ( -0.7500000 -0.7500000 0.0000000), wk = 0.0078125 k( 378) = ( 0.0000000 -1.0000000 0.7500000), wk = 0.0000000 k( 379) = ( 0.7500000 -0.7500000 0.0000000), wk = 0.0078125 k( 380) = ( 1.5000000 -1.0000000 0.7500000), wk = 0.0000000 k( 381) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0078125 k( 382) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.0000000 k( 383) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0078125 k( 384) = ( 1.0000000 0.2500000 0.7500000), wk = 0.0000000 k( 385) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0078125 k( 386) = ( 1.0000000 -0.7500000 0.7500000), wk = 0.0000000 k( 387) = ( 0.5000000 -0.2500000 0.0000000), wk = 0.0078125 k( 388) = ( 1.2500000 -0.5000000 0.7500000), wk = 0.0000000 k( 389) = ( 0.5000000 0.0000000 0.2500000), wk = 0.0078125 k( 390) = ( 1.2500000 -0.2500000 1.0000000), wk = 0.0000000 k( 391) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0078125 k( 392) = ( 0.2500000 -0.5000000 0.7500000), wk = 0.0000000 k( 393) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0078125 k( 394) = ( 1.0000000 -0.2500000 0.2500000), wk = 0.0000000 k( 395) = ( -0.2500000 0.0000000 -0.5000000), wk = 0.0078125 k( 396) = ( 0.5000000 -0.2500000 0.2500000), wk = 0.0000000 k( 397) = ( -0.2500000 0.0000000 0.5000000), wk = 0.0078125 k( 398) = ( 0.5000000 -0.2500000 1.2500000), wk = 0.0000000 k( 399) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0078125 k( 400) = ( 0.7500000 0.0000000 0.2500000), wk = 0.0000000 k( 401) = ( 0.0000000 0.2500000 0.5000000), wk = 0.0078125 k( 402) = ( 0.7500000 0.0000000 1.2500000), wk = 0.0000000 k( 403) = ( 0.0000000 -0.5000000 -0.2500000), wk = 0.0078125 k( 404) = ( 0.7500000 -0.7500000 0.5000000), wk = 0.0000000 k( 405) = ( -0.6250000 -0.3750000 -0.8750000), wk = 0.0078125 k( 406) = ( 0.1250000 -0.6250000 -0.1250000), wk = 0.0000000 k( 407) = ( 0.6250000 -0.3750000 -0.8750000), wk = 0.0078125 k( 408) = ( 1.3750000 -0.6250000 -0.1250000), wk = 0.0000000 k( 409) = ( -0.6250000 -0.3750000 0.8750000), wk = 0.0078125 k( 410) = ( 0.1250000 -0.6250000 1.6250000), wk = 0.0000000 k( 411) = ( -0.6250000 0.3750000 -0.8750000), wk = 0.0078125 k( 412) = ( 0.1250000 0.1250000 -0.1250000), wk = 0.0000000 k( 413) = ( -0.3750000 0.6250000 -0.8750000), wk = 0.0078125 k( 414) = ( 0.3750000 0.3750000 -0.1250000), wk = 0.0000000 k( 415) = ( -0.3750000 0.8750000 -0.6250000), wk = 0.0078125 k( 416) = ( 0.3750000 0.6250000 0.1250000), wk = 0.0000000 k( 417) = ( 0.3750000 0.6250000 0.8750000), wk = 0.0078125 k( 418) = ( 1.1250000 0.3750000 1.6250000), wk = 0.0000000 k( 419) = ( -0.6250000 -0.8750000 0.3750000), wk = 0.0078125 k( 420) = ( 0.1250000 -1.1250000 1.1250000), wk = 0.0000000 k( 421) = ( 0.6250000 0.8750000 0.3750000), wk = 0.0078125 k( 422) = ( 1.3750000 0.6250000 1.1250000), wk = 0.0000000 k( 423) = ( 0.6250000 -0.8750000 -0.3750000), wk = 0.0078125 k( 424) = ( 1.3750000 -1.1250000 0.3750000), wk = 0.0000000 k( 425) = ( -0.3750000 0.8750000 0.6250000), wk = 0.0078125 k( 426) = ( 0.3750000 0.6250000 1.3750000), wk = 0.0000000 k( 427) = ( 0.3750000 0.8750000 -0.6250000), wk = 0.0078125 k( 428) = ( 1.1250000 0.6250000 0.1250000), wk = 0.0000000 k( 429) = ( -0.3750000 -0.8750000 -0.6250000), wk = 0.0078125 k( 430) = ( 0.3750000 -1.1250000 0.1250000), wk = 0.0000000 k( 431) = ( -0.6250000 0.3750000 0.8750000), wk = 0.0078125 k( 432) = ( 0.1250000 0.1250000 1.6250000), wk = 0.0000000 k( 433) = ( 0.8750000 0.6250000 -0.3750000), wk = 0.0078125 k( 434) = ( 1.6250000 0.3750000 0.3750000), wk = 0.0000000 k( 435) = ( 0.8750000 -0.6250000 0.3750000), wk = 0.0078125 k( 436) = ( 1.6250000 -0.8750000 1.1250000), wk = 0.0000000 k( 437) = ( -0.8750000 -0.6250000 -0.3750000), wk = 0.0078125 k( 438) = ( -0.1250000 -0.8750000 0.3750000), wk = 0.0000000 k( 439) = ( -0.8750000 0.6250000 0.3750000), wk = 0.0078125 k( 440) = ( -0.1250000 0.3750000 1.1250000), wk = 0.0000000 k( 441) = ( 0.8750000 0.3750000 0.6250000), wk = 0.0078125 k( 442) = ( 1.6250000 0.1250000 1.3750000), wk = 0.0000000 k( 443) = ( 0.3750000 -0.8750000 0.6250000), wk = 0.0078125 k( 444) = ( 1.1250000 -1.1250000 1.3750000), wk = 0.0000000 k( 445) = ( 0.6250000 0.3750000 -0.8750000), wk = 0.0078125 k( 446) = ( 1.3750000 0.1250000 -0.1250000), wk = 0.0000000 k( 447) = ( -0.3750000 -0.6250000 0.8750000), wk = 0.0078125 k( 448) = ( 0.3750000 -0.8750000 1.6250000), wk = 0.0000000 k( 449) = ( 0.3750000 -0.6250000 -0.8750000), wk = 0.0078125 k( 450) = ( 1.1250000 -0.8750000 -0.1250000), wk = 0.0000000 k( 451) = ( -0.5000000 -0.2500000 -0.7500000), wk = 0.0078125 k( 452) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0000000 k( 453) = ( 0.5000000 -0.2500000 -0.7500000), wk = 0.0078125 k( 454) = ( 1.2500000 -0.5000000 0.0000000), wk = 0.0000000 k( 455) = ( -0.5000000 -0.2500000 0.7500000), wk = 0.0078125 k( 456) = ( 0.2500000 -0.5000000 1.5000000), wk = 0.0000000 k( 457) = ( -0.5000000 0.2500000 -0.7500000), wk = 0.0078125 k( 458) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0000000 k( 459) = ( -0.2500000 0.5000000 -0.7500000), wk = 0.0078125 k( 460) = ( 0.5000000 0.2500000 0.0000000), wk = 0.0000000 k( 461) = ( 0.2500000 0.5000000 0.7500000), wk = 0.0078125 k( 462) = ( 1.0000000 0.2500000 1.5000000), wk = 0.0000000 k( 463) = ( -0.5000000 -0.7500000 0.2500000), wk = 0.0078125 k( 464) = ( 0.2500000 -1.0000000 1.0000000), wk = 0.0000000 k( 465) = ( 0.5000000 -0.7500000 -0.2500000), wk = 0.0078125 k( 466) = ( 1.2500000 -1.0000000 0.5000000), wk = 0.0000000 k( 467) = ( -0.2500000 -0.7500000 -0.5000000), wk = 0.0078125 k( 468) = ( 0.5000000 -1.0000000 0.2500000), wk = 0.0000000 k( 469) = ( 0.7500000 0.5000000 -0.2500000), wk = 0.0078125 k( 470) = ( 1.5000000 0.2500000 0.5000000), wk = 0.0000000 k( 471) = ( -0.7500000 0.5000000 0.2500000), wk = 0.0078125 k( 472) = ( 0.0000000 0.2500000 1.0000000), wk = 0.0000000 k( 473) = ( -0.7500000 -0.2500000 -1.0000000), wk = 0.0078125 k( 474) = ( 0.0000000 -0.5000000 -0.2500000), wk = 0.0000000 k( 475) = ( -0.7500000 0.2500000 -1.0000000), wk = 0.0078125 k( 476) = ( 0.0000000 0.0000000 -0.2500000), wk = 0.0000000 k( 477) = ( -0.2500000 0.7500000 -1.0000000), wk = 0.0078125 k( 478) = ( 0.5000000 0.5000000 -0.2500000), wk = 0.0000000 k( 479) = ( -0.2500000 1.0000000 -0.7500000), wk = 0.0078125 k( 480) = ( 0.5000000 0.7500000 0.0000000), wk = 0.0000000 k( 481) = ( 0.2500000 0.7500000 1.0000000), wk = 0.0078125 k( 482) = ( 1.0000000 0.5000000 1.7500000), wk = 0.0000000 k( 483) = ( -0.7500000 -1.0000000 0.2500000), wk = 0.0078125 k( 484) = ( 0.0000000 -1.2500000 1.0000000), wk = 0.0000000 k( 485) = ( 0.7500000 1.0000000 0.2500000), wk = 0.0078125 k( 486) = ( 1.5000000 0.7500000 1.0000000), wk = 0.0000000 k( 487) = ( 0.7500000 -1.0000000 -0.2500000), wk = 0.0078125 k( 488) = ( 1.5000000 -1.2500000 0.5000000), wk = 0.0000000 k( 489) = ( 1.0000000 -0.7500000 0.2500000), wk = 0.0078125 k( 490) = ( 1.7500000 -1.0000000 1.0000000), wk = 0.0000000 k( 491) = ( -1.0000000 -0.7500000 -0.2500000), wk = 0.0078125 k( 492) = ( -0.2500000 -1.0000000 0.5000000), wk = 0.0000000 k( 493) = ( 1.0000000 0.2500000 0.7500000), wk = 0.0078125 k( 494) = ( 1.7500000 0.0000000 1.5000000), wk = 0.0000000 k( 495) = ( -0.6250000 -0.1250000 -0.8750000), wk = 0.0078125 k( 496) = ( 0.1250000 -0.3750000 -0.1250000), wk = 0.0000000 k( 497) = ( 0.6250000 -0.1250000 -0.8750000), wk = 0.0078125 k( 498) = ( 1.3750000 -0.3750000 -0.1250000), wk = 0.0000000 k( 499) = ( -0.6250000 -0.1250000 0.8750000), wk = 0.0078125 k( 500) = ( 0.1250000 -0.3750000 1.6250000), wk = 0.0000000 k( 501) = ( -0.6250000 0.1250000 -0.8750000), wk = 0.0078125 k( 502) = ( 0.1250000 -0.1250000 -0.1250000), wk = 0.0000000 k( 503) = ( -0.1250000 0.6250000 -0.8750000), wk = 0.0078125 k( 504) = ( 0.6250000 0.3750000 -0.1250000), wk = 0.0000000 k( 505) = ( -0.1250000 0.8750000 -0.6250000), wk = 0.0078125 k( 506) = ( 0.6250000 0.6250000 0.1250000), wk = 0.0000000 k( 507) = ( 0.1250000 0.6250000 0.8750000), wk = 0.0078125 k( 508) = ( 0.8750000 0.3750000 1.6250000), wk = 0.0000000 k( 509) = ( -0.6250000 -0.8750000 0.1250000), wk = 0.0078125 k( 510) = ( 0.1250000 -1.1250000 0.8750000), wk = 0.0000000 k( 511) = ( 0.6250000 0.8750000 0.1250000), wk = 0.0078125 k( 512) = ( 1.3750000 0.6250000 0.8750000), wk = 0.0000000 k( 513) = ( 0.6250000 -0.8750000 -0.1250000), wk = 0.0078125 k( 514) = ( 1.3750000 -1.1250000 0.6250000), wk = 0.0000000 k( 515) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0078125 k( 516) = ( 0.6250000 0.6250000 1.3750000), wk = 0.0000000 k( 517) = ( 0.1250000 0.8750000 -0.6250000), wk = 0.0078125 k( 518) = ( 0.8750000 0.6250000 0.1250000), wk = 0.0000000 k( 519) = ( -0.1250000 -0.8750000 -0.6250000), wk = 0.0078125 k( 520) = ( 0.6250000 -1.1250000 0.1250000), wk = 0.0000000 k( 521) = ( -0.6250000 0.1250000 0.8750000), wk = 0.0078125 k( 522) = ( 0.1250000 -0.1250000 1.6250000), wk = 0.0000000 k( 523) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.0078125 k( 524) = ( 1.6250000 0.3750000 0.6250000), wk = 0.0000000 k( 525) = ( 0.8750000 -0.6250000 0.1250000), wk = 0.0078125 k( 526) = ( 1.6250000 -0.8750000 0.8750000), wk = 0.0000000 k( 527) = ( -0.8750000 -0.6250000 -0.1250000), wk = 0.0078125 k( 528) = ( -0.1250000 -0.8750000 0.6250000), wk = 0.0000000 k( 529) = ( -0.8750000 0.6250000 0.1250000), wk = 0.0078125 k( 530) = ( -0.1250000 0.3750000 0.8750000), wk = 0.0000000 k( 531) = ( 0.8750000 0.1250000 0.6250000), wk = 0.0078125 k( 532) = ( 1.6250000 -0.1250000 1.3750000), wk = 0.0000000 k( 533) = ( 0.1250000 -0.8750000 0.6250000), wk = 0.0078125 k( 534) = ( 0.8750000 -1.1250000 1.3750000), wk = 0.0000000 k( 535) = ( 0.6250000 0.1250000 -0.8750000), wk = 0.0078125 k( 536) = ( 1.3750000 -0.1250000 -0.1250000), wk = 0.0000000 k( 537) = ( -0.1250000 -0.6250000 0.8750000), wk = 0.0078125 k( 538) = ( 0.6250000 -0.8750000 1.6250000), wk = 0.0000000 k( 539) = ( 0.1250000 -0.6250000 -0.8750000), wk = 0.0078125 k( 540) = ( 0.8750000 -0.8750000 -0.1250000), wk = 0.0000000 k( 541) = ( -0.5000000 0.0000000 -0.7500000), wk = 0.0078125 k( 542) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0000000 k( 543) = ( 0.5000000 0.0000000 -0.7500000), wk = 0.0078125 k( 544) = ( 1.2500000 -0.2500000 0.0000000), wk = 0.0000000 k( 545) = ( -0.5000000 0.0000000 0.7500000), wk = 0.0078125 k( 546) = ( 0.2500000 -0.2500000 1.5000000), wk = 0.0000000 k( 547) = ( 0.0000000 0.5000000 -0.7500000), wk = 0.0078125 k( 548) = ( 0.7500000 0.2500000 0.0000000), wk = 0.0000000 k( 549) = ( 0.0000000 0.7500000 -0.5000000), wk = 0.0078125 k( 550) = ( 0.7500000 0.5000000 0.2500000), wk = 0.0000000 k( 551) = ( 0.0000000 0.5000000 0.7500000), wk = 0.0078125 k( 552) = ( 0.7500000 0.2500000 1.5000000), wk = 0.0000000 k( 553) = ( -0.5000000 -0.7500000 0.0000000), wk = 0.0078125 k( 554) = ( 0.2500000 -1.0000000 0.7500000), wk = 0.0000000 k( 555) = ( 0.5000000 0.7500000 0.0000000), wk = 0.0078125 k( 556) = ( 1.2500000 0.5000000 0.7500000), wk = 0.0000000 k( 557) = ( 0.5000000 -0.7500000 0.0000000), wk = 0.0078125 k( 558) = ( 1.2500000 -1.0000000 0.7500000), wk = 0.0000000 k( 559) = ( 0.7500000 -0.5000000 0.0000000), wk = 0.0078125 k( 560) = ( 1.5000000 -0.7500000 0.7500000), wk = 0.0000000 k( 561) = ( -0.7500000 -0.5000000 0.0000000), wk = 0.0078125 k( 562) = ( 0.0000000 -0.7500000 0.7500000), wk = 0.0000000 k( 563) = ( 0.2500000 -1.0000000 0.0000000), wk = 0.0078125 k( 564) = ( 1.0000000 -1.2500000 0.7500000), wk = 0.0000000 k( 565) = ( -1.0000000 -0.2500000 0.0000000), wk = 0.0078125 k( 566) = ( -0.2500000 -0.5000000 0.7500000), wk = 0.0000000 k( 567) = ( -1.0000000 0.0000000 0.2500000), wk = 0.0078125 k( 568) = ( -0.2500000 -0.2500000 1.0000000), wk = 0.0000000 k( 569) = ( -0.2500000 0.0000000 1.0000000), wk = 0.0078125 k( 570) = ( 0.5000000 -0.2500000 1.7500000), wk = 0.0000000 k( 571) = ( 0.0000000 0.2500000 1.0000000), wk = 0.0078125 k( 572) = ( 0.7500000 0.0000000 1.7500000), wk = 0.0000000 k( 573) = ( 0.5000000 -1.0000000 0.0000000), wk = 0.0078125 k( 574) = ( 1.2500000 -1.2500000 0.7500000), wk = 0.0000000 k( 575) = ( -1.0000000 -0.5000000 0.0000000), wk = 0.0078125 k( 576) = ( -0.2500000 -0.7500000 0.7500000), wk = 0.0000000 G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 113, 6) NL pseudopotentials 0.01 Mb ( 113, 4) Each V/rho on FFT grid 0.05 Mb ( 3375) Each G-vector array 0.01 Mb ( 869) G-vector shells 0.00 Mb ( 31) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 113, 24) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.00 Mb ( 4, 6) The potential is recalculated from file : /home/dalcorso/tmp/_phal.save/charge-density.dat Starting wfc are 9 atomic wfcs total cpu time spent up to now is 34.01 secs per-process dynamical memory: 7.5 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 3.33E-10, avg # of iterations = 10.6 total cpu time spent up to now is 42.47 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): -3.1903 21.1794 21.1794 21.1794 22.5563 22.5563 k = 0.7500-0.2500 0.7500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.1250 0.1250-0.1250 ( 107 PWs) bands (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.6250-0.1250 0.6250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.2500 0.2500-0.2500 ( 104 PWs) bands (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 0.5000 0.0000 0.5000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k =-0.3750 0.3750-0.3750 ( 99 PWs) bands (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.3750 0.1250 0.3750 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.5000-0.5000 0.5000 ( 108 PWs) bands (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k = 1.2500-0.7500 1.2500 ( 104 PWs) bands (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 0.0000 0.2500 0.0000 ( 109 PWs) bands (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.7500 0.0000 0.7500 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k =-0.1250 0.3750-0.1250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.6250 0.1250 0.6250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.2500 0.5000-0.2500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.5000 0.2500 0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.6250-0.3750 0.6250 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 1.3750-0.6250 1.3750 ( 99 PWs) bands (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.5000-0.2500 0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 1.2500-0.5000 1.2500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.3750-0.1250 0.3750 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 1.1250-0.3750 1.1250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.2500 0.0000 0.2500 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 1.0000-0.2500 1.0000 ( 104 PWs) bands (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k = 0.0000 0.5000 0.0000 ( 101 PWs) bands (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.7500 0.2500 0.7500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.1250 0.6250-0.1250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.6250 0.3750 0.6250 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.7500-0.2500 0.7500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 1.5000-0.5000 1.5000 ( 108 PWs) bands (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k = 0.6250-0.1250 0.6250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 1.3750-0.3750 1.3750 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.5000 0.0000 0.5000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 1.2500-0.2500 1.2500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.0000 0.7500 0.0000 ( 104 PWs) bands (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k = 0.7500 0.5000 0.7500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.8750-0.1250 0.8750 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 1.6250-0.3750 1.6250 ( 99 PWs) bands (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.7500 0.0000 0.7500 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 1.5000-0.2500 1.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.0000-1.0000 0.0000 ( 108 PWs) bands (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k = 0.7500-1.2500 0.7500 ( 104 PWs) bands (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k =-0.2500 0.5000 0.0000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.5000 0.2500 0.7500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.6250-0.3750 0.8750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 1.3750-0.6250 1.6250 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.5000-0.2500 0.7500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 1.2500-0.5000 1.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.7500-0.2500 1.0000 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 1.5000-0.5000 1.7500 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.6250-0.1250 0.8750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 1.3750-0.3750 1.6250 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.5000 0.0000 0.7500 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 1.2500-0.2500 1.5000 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.2500-1.0000 0.0000 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k = 0.5000-1.2500 0.7500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k =-0.5000-1.0000 0.0000 ( 108 PWs) bands (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k = 0.2500-1.2500 0.7500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.1250 0.1250 0.1250 ( 107 PWs) bands (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.8750-0.1250 0.8750 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.1250 0.1250 0.1250 ( 107 PWs) bands (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.6250-0.1250 0.8750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.1250-0.1250 0.1250 ( 107 PWs) bands (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.8750-0.3750 0.8750 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.1250-0.1250-0.1250 ( 107 PWs) bands (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.6250-0.3750 0.6250 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.1250-0.1250-0.1250 ( 107 PWs) bands (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.8750-0.3750 0.6250 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.2500 0.2500 0.2500 ( 104 PWs) bands (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 1.0000 0.0000 1.0000 ( 108 PWs) bands (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k =-0.2500 0.2500 0.2500 ( 104 PWs) bands (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 0.5000 0.0000 1.0000 ( 108 PWs) bands (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k = 0.2500-0.2500 0.2500 ( 104 PWs) bands (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 1.0000-0.5000 1.0000 ( 101 PWs) bands (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k =-0.2500-0.2500-0.2500 ( 104 PWs) bands (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 0.5000-0.5000 0.5000 ( 108 PWs) bands (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k = 0.2500-0.2500-0.2500 ( 104 PWs) bands (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 1.0000-0.5000 0.5000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.3750 0.3750 0.3750 ( 99 PWs) bands (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 1.1250 0.1250 1.1250 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.3750 0.3750 0.3750 ( 99 PWs) bands (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.3750 0.1250 1.1250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.3750-0.3750 0.3750 ( 99 PWs) bands (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 1.1250-0.6250 1.1250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.3750-0.3750-0.3750 ( 99 PWs) bands (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.3750-0.6250 0.3750 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.3750-0.3750-0.3750 ( 99 PWs) bands (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 1.1250-0.6250 0.3750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.5000-0.5000-0.5000 ( 108 PWs) bands (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k = 0.2500-0.7500 0.2500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.5000-0.5000-0.5000 ( 108 PWs) bands (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k = 1.2500-0.7500 0.2500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.0000-0.2500 0.0000 ( 109 PWs) bands (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.7500-0.5000 0.7500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.2500 0.0000 0.0000 ( 109 PWs) bands (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 1.0000-0.2500 0.7500 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.2500 0.0000 0.0000 ( 109 PWs) bands (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.5000-0.2500 0.7500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.1250 0.3750 0.1250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.8750 0.1250 0.8750 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.1250 0.3750 0.1250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.6250 0.1250 0.8750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.1250-0.3750 0.1250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.8750-0.6250 0.8750 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.3750-0.1250 0.1250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 1.1250-0.3750 0.8750 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.3750-0.1250-0.1250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.3750-0.3750 0.6250 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.1250 0.1250-0.3750 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.8750-0.1250 0.3750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.1250 0.1250 0.3750 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.6250-0.1250 1.1250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.3750-0.1250-0.1250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 1.1250-0.3750 0.6250 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.3750-0.1250 0.1250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.3750-0.3750 0.8750 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.3750 0.1250 0.1250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 1.1250-0.1250 0.8750 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.1250-0.3750-0.1250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.8750-0.6250 0.6250 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.1250 0.1250-0.3750 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.6250-0.1250 0.3750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.1250-0.3750-0.1250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.6250-0.6250 0.6250 ( 99 PWs) bands (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.2500 0.5000 0.2500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 1.0000 0.2500 1.0000 ( 104 PWs) bands (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k =-0.2500 0.5000 0.2500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.5000 0.2500 1.0000 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.2500-0.5000 0.2500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 1.0000-0.7500 1.0000 ( 109 PWs) bands (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.5000-0.2500 0.2500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 1.2500-0.5000 1.0000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.5000-0.2500-0.2500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.2500-0.5000 0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.2500 0.2500-0.5000 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 1.0000 0.0000 0.2500 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.2500 0.2500 0.5000 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.5000 0.0000 1.2500 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.5000-0.2500-0.2500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 1.2500-0.5000 0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.5000-0.2500 0.2500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.2500-0.5000 1.0000 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.5000 0.2500 0.2500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 1.2500 0.0000 1.0000 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k = 0.2500-0.5000-0.2500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 1.0000-0.7500 0.5000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.2500 0.2500-0.5000 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.5000 0.0000 0.2500 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.2500-0.5000-0.2500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.5000-0.7500 0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.6250-0.3750-0.6250 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.1250-0.6250 0.1250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.6250-0.3750-0.6250 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 1.3750-0.6250 0.1250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.6250 0.3750-0.6250 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.1250 0.1250 0.1250 ( 107 PWs) bands (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k =-0.3750 0.6250-0.6250 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.3750 0.3750 0.1250 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.3750 0.6250 0.6250 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 1.1250 0.3750 1.3750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.6250-0.6250 0.3750 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.1250-0.8750 1.1250 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.6250-0.6250-0.3750 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 1.3750-0.8750 0.3750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.3750 0.6250 0.6250 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.3750 0.3750 1.3750 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.3750 0.6250-0.6250 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 1.1250 0.3750 0.1250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.3750-0.6250-0.6250 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.3750-0.8750 0.1250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.6250 0.3750 0.6250 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.1250 0.1250 1.3750 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.6250-0.6250 0.3750 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 1.3750-0.8750 1.1250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.6250 0.3750 0.6250 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 1.3750 0.1250 1.3750 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.5000-0.2500-0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.2500-0.5000 0.2500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.5000-0.2500-0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 1.2500-0.5000 0.2500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.5000 0.2500-0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.2500 0.0000 0.2500 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k =-0.2500 0.5000-0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.5000 0.2500 0.2500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.2500 0.5000 0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 1.0000 0.2500 1.2500 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.5000-0.5000 0.2500 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.2500-0.7500 1.0000 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.5000-0.5000-0.2500 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 1.2500-0.7500 0.5000 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k =-0.2500 0.5000 0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.5000 0.2500 1.2500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.2500 0.5000-0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 1.0000 0.2500 0.2500 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k =-0.2500-0.5000-0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.5000-0.7500 0.2500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.5000 0.2500 0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.2500 0.0000 1.2500 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.5000-0.5000 0.2500 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 1.2500-0.7500 1.0000 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.5000 0.2500 0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 1.2500 0.0000 1.2500 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k =-0.3750-0.1250-0.3750 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.3750-0.3750 0.3750 ( 99 PWs) bands (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.3750-0.1250-0.3750 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 1.1250-0.3750 0.3750 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.3750 0.1250-0.3750 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.3750-0.1250 0.3750 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.1250 0.3750-0.3750 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.6250 0.1250 0.3750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.1250 0.3750 0.3750 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.8750 0.1250 1.1250 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.3750-0.3750 0.1250 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.3750-0.6250 0.8750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.3750-0.3750-0.1250 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 1.1250-0.6250 0.6250 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.1250 0.3750 0.3750 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.6250 0.1250 1.1250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.1250 0.3750-0.3750 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.8750 0.1250 0.3750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.1250-0.3750-0.3750 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.6250-0.6250 0.3750 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.3750 0.1250 0.3750 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.3750-0.1250 1.1250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.3750-0.3750 0.1250 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 1.1250-0.6250 0.8750 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.3750 0.1250 0.3750 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 1.1250-0.1250 1.1250 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.2500 0.0000-0.2500 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.5000-0.2500 0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.2500 0.0000-0.2500 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 1.0000-0.2500 0.5000 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.0000 0.2500-0.2500 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.7500 0.0000 0.5000 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.0000 0.2500 0.2500 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.7500 0.0000 1.0000 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.2500-0.2500 0.0000 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.5000-0.5000 0.7500 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.2500-0.2500 0.0000 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 1.0000-0.5000 0.7500 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.0000-0.5000 0.0000 ( 101 PWs) bands (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.7500-0.7500 0.7500 ( 104 PWs) bands (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 0.5000 0.0000 0.0000 ( 101 PWs) bands (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 1.2500-0.2500 0.7500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.5000 0.0000 0.0000 ( 101 PWs) bands (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.2500-0.2500 0.7500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.1250 0.6250 0.1250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.8750 0.3750 0.8750 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.1250 0.6250 0.1250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.6250 0.3750 0.8750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.1250-0.6250 0.1250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.8750-0.8750 0.8750 ( 107 PWs) bands (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.6250-0.1250 0.1250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 1.3750-0.3750 0.8750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.6250-0.1250-0.1250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.1250-0.3750 0.6250 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.1250 0.1250-0.6250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.8750-0.1250 0.1250 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.1250 0.1250 0.6250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.6250-0.1250 1.3750 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.6250-0.1250-0.1250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 1.3750-0.3750 0.6250 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.6250-0.1250 0.1250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.1250-0.3750 0.8750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.6250 0.1250 0.1250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 1.3750-0.1250 0.8750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.1250-0.6250-0.1250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.8750-0.8750 0.6250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.1250 0.1250-0.6250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.6250-0.1250 0.1250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.1250-0.6250-0.1250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.6250-0.8750 0.6250 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.7500-0.2500-0.7500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.0000-0.5000 0.0000 ( 101 PWs) bands (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.7500-0.2500-0.7500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 1.5000-0.5000 0.0000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k =-0.7500 0.2500-0.7500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): -3.1903 21.1794 21.1794 21.1794 22.5563 22.5563 k =-0.2500 0.7500-0.7500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.5000 0.5000 0.0000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.2500 0.7500 0.7500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 1.0000 0.5000 1.5000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k =-0.7500-0.7500 0.2500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.0000-1.0000 1.0000 ( 108 PWs) bands (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k = 0.7500-0.7500-0.2500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 1.5000-1.0000 0.5000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k =-0.2500 0.7500 0.7500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.5000 0.5000 1.5000 ( 108 PWs) bands (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k = 0.2500 0.7500-0.7500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 1.0000 0.5000 0.0000 ( 108 PWs) bands (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k =-0.2500-0.7500-0.7500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.5000-1.0000 0.0000 ( 108 PWs) bands (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k =-0.7500 0.2500 0.7500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.0000 0.0000 1.5000 ( 101 PWs) bands (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.7500-0.7500 0.2500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 1.5000-1.0000 1.0000 ( 101 PWs) bands (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.7500 0.2500 0.7500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 1.5000 0.0000 1.5000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k =-0.6250-0.1250-0.6250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.1250-0.3750 0.1250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.6250-0.1250-0.6250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 1.3750-0.3750 0.1250 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.6250 0.1250-0.6250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.1250-0.1250 0.1250 ( 107 PWs) bands (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k =-0.1250 0.6250-0.6250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.6250 0.3750 0.1250 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.1250 0.6250 0.6250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.8750 0.3750 1.3750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.6250-0.6250 0.1250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.1250-0.8750 0.8750 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.6250-0.6250-0.1250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 1.3750-0.8750 0.6250 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.1250 0.6250 0.6250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.6250 0.3750 1.3750 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.1250 0.6250-0.6250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.8750 0.3750 0.1250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.1250-0.6250-0.6250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.6250-0.8750 0.1250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.6250 0.1250 0.6250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.1250-0.1250 1.3750 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.6250-0.6250 0.1250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 1.3750-0.8750 0.8750 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.6250 0.1250 0.6250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 1.3750-0.1250 1.3750 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.5000 0.0000-0.5000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.2500-0.2500 0.2500 ( 104 PWs) bands (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 0.5000 0.0000-0.5000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 1.2500-0.2500 0.2500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.0000 0.5000-0.5000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.7500 0.2500 0.2500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.0000 0.5000 0.5000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.7500 0.2500 1.2500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.5000-0.5000 0.0000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.2500-0.7500 0.7500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.5000-0.5000 0.0000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 1.2500-0.7500 0.7500 ( 104 PWs) bands (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 0.0000-0.7500 0.0000 ( 104 PWs) bands (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k = 0.7500-1.0000 0.7500 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.7500 0.0000 0.0000 ( 104 PWs) bands (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k = 1.5000-0.2500 0.7500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.7500 0.0000 0.0000 ( 104 PWs) bands (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k = 0.0000-0.2500 0.7500 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.8750-0.1250-0.8750 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.1250-0.3750-0.1250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.8750-0.1250-0.8750 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 1.6250-0.3750-0.1250 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.8750 0.1250-0.8750 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.1250-0.1250-0.1250 ( 107 PWs) bands (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k =-0.1250 0.8750-0.8750 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.6250 0.6250-0.1250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.1250 0.8750 0.8750 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.8750 0.6250 1.6250 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.8750-0.8750 0.1250 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.1250-1.1250 0.8750 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.8750-0.8750-0.1250 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 1.6250-1.1250 0.6250 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.1250 0.8750 0.8750 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.6250 0.6250 1.6250 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.1250 0.8750-0.8750 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.8750 0.6250-0.1250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.1250-0.8750-0.8750 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.6250-1.1250-0.1250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.8750 0.1250 0.8750 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.1250-0.1250 1.6250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.8750-0.8750 0.1250 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 1.6250-1.1250 0.8750 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.8750 0.1250 0.8750 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 1.6250-0.1250 1.6250 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.7500 0.0000-0.7500 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.0000-0.2500 0.0000 ( 109 PWs) bands (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.7500 0.0000-0.7500 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 1.5000-0.2500 0.0000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.0000 0.7500-0.7500 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.7500 0.5000 0.0000 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.0000 0.7500 0.7500 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.7500 0.5000 1.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.7500-0.7500 0.0000 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.0000-1.0000 0.7500 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k = 0.7500-0.7500 0.0000 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 1.5000-1.0000 0.7500 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-1.0000 0.0000 0.0000 ( 108 PWs) bands (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k =-0.2500-0.2500 0.7500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.2500 0.5000 0.0000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 1.0000 0.2500 0.7500 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.2500-0.5000 0.0000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 1.0000-0.7500 0.7500 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.5000-0.2500 0.0000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 1.2500-0.5000 0.7500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.5000 0.0000 0.2500 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 1.2500-0.2500 1.0000 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.5000-0.2500 0.0000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.2500-0.5000 0.7500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.2500 0.0000-0.5000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 1.0000-0.2500 0.2500 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k =-0.2500 0.0000-0.5000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.5000-0.2500 0.2500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k =-0.2500 0.0000 0.5000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.5000-0.2500 1.2500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.0000 0.2500-0.5000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.7500 0.0000 0.2500 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.0000 0.2500 0.5000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.7500 0.0000 1.2500 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.0000-0.5000-0.2500 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.7500-0.7500 0.5000 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k =-0.6250-0.3750-0.8750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.1250-0.6250-0.1250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.6250-0.3750-0.8750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 1.3750-0.6250-0.1250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.6250-0.3750 0.8750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.1250-0.6250 1.6250 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.6250 0.3750-0.8750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.1250 0.1250-0.1250 ( 107 PWs) bands (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k =-0.3750 0.6250-0.8750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.3750 0.3750-0.1250 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.3750 0.8750-0.6250 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.3750 0.6250 0.1250 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.3750 0.6250 0.8750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 1.1250 0.3750 1.6250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.6250-0.8750 0.3750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.1250-1.1250 1.1250 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.6250 0.8750 0.3750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 1.3750 0.6250 1.1250 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.6250-0.8750-0.3750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 1.3750-1.1250 0.3750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.3750 0.8750 0.6250 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.3750 0.6250 1.3750 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.3750 0.8750-0.6250 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 1.1250 0.6250 0.1250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.3750-0.8750-0.6250 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.3750-1.1250 0.1250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.6250 0.3750 0.8750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.1250 0.1250 1.6250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.8750 0.6250-0.3750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 1.6250 0.3750 0.3750 ( 99 PWs) bands (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.8750-0.6250 0.3750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 1.6250-0.8750 1.1250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.8750-0.6250-0.3750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.1250-0.8750 0.3750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.8750 0.6250 0.3750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.1250 0.3750 1.1250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.8750 0.3750 0.6250 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 1.6250 0.1250 1.3750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.3750-0.8750 0.6250 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 1.1250-1.1250 1.3750 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.6250 0.3750-0.8750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 1.3750 0.1250-0.1250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.3750-0.6250 0.8750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.3750-0.8750 1.6250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.3750-0.6250-0.8750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 1.1250-0.8750-0.1250 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.5000-0.2500-0.7500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.2500-0.5000 0.0000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.5000-0.2500-0.7500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 1.2500-0.5000 0.0000 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.5000-0.2500 0.7500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.2500-0.5000 1.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.5000 0.2500-0.7500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.2500 0.0000 0.0000 ( 109 PWs) bands (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k =-0.2500 0.5000-0.7500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.5000 0.2500 0.0000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.2500 0.5000 0.7500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 1.0000 0.2500 1.5000 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.5000-0.7500 0.2500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.2500-1.0000 1.0000 ( 104 PWs) bands (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k = 0.5000-0.7500-0.2500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 1.2500-1.0000 0.5000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.2500-0.7500-0.5000 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.5000-1.0000 0.2500 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.7500 0.5000-0.2500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 1.5000 0.2500 0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.7500 0.5000 0.2500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.0000 0.2500 1.0000 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.7500-0.2500-1.0000 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.0000-0.5000-0.2500 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.7500 0.2500-1.0000 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.0000 0.0000-0.2500 ( 109 PWs) bands (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k =-0.2500 0.7500-1.0000 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.5000 0.5000-0.2500 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.2500 1.0000-0.7500 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.5000 0.7500 0.0000 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.2500 0.7500 1.0000 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 1.0000 0.5000 1.7500 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.7500-1.0000 0.2500 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.0000-1.2500 1.0000 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k = 0.7500 1.0000 0.2500 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 1.5000 0.7500 1.0000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.7500-1.0000-0.2500 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 1.5000-1.2500 0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 1.0000-0.7500 0.2500 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 1.7500-1.0000 1.0000 ( 104 PWs) bands (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k =-1.0000-0.7500-0.2500 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.2500-1.0000 0.5000 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 1.0000 0.2500 0.7500 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 1.7500 0.0000 1.5000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.6250-0.1250-0.8750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.1250-0.3750-0.1250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.6250-0.1250-0.8750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 1.3750-0.3750-0.1250 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.6250-0.1250 0.8750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.1250-0.3750 1.6250 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.6250 0.1250-0.8750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.1250-0.1250-0.1250 ( 107 PWs) bands (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k =-0.1250 0.6250-0.8750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.6250 0.3750-0.1250 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.1250 0.8750-0.6250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.6250 0.6250 0.1250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.1250 0.6250 0.8750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.8750 0.3750 1.6250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.6250-0.8750 0.1250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.1250-1.1250 0.8750 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.6250 0.8750 0.1250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 1.3750 0.6250 0.8750 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.6250-0.8750-0.1250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 1.3750-1.1250 0.6250 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.1250 0.8750 0.6250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.6250 0.6250 1.3750 ( 99 PWs) bands (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.1250 0.8750-0.6250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.8750 0.6250 0.1250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.1250-0.8750-0.6250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.6250-1.1250 0.1250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.6250 0.1250 0.8750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.1250-0.1250 1.6250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.8750 0.6250-0.1250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 1.6250 0.3750 0.6250 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.8750-0.6250 0.1250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 1.6250-0.8750 0.8750 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.8750-0.6250-0.1250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.1250-0.8750 0.6250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.8750 0.6250 0.1250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.1250 0.3750 0.8750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.8750 0.1250 0.6250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 1.6250-0.1250 1.3750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.1250-0.8750 0.6250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.8750-1.1250 1.3750 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.6250 0.1250-0.8750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 1.3750-0.1250-0.1250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.1250-0.6250 0.8750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.6250-0.8750 1.6250 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.1250-0.6250-0.8750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.8750-0.8750-0.1250 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.5000 0.0000-0.7500 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.2500-0.2500 0.0000 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.5000 0.0000-0.7500 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 1.2500-0.2500 0.0000 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.5000 0.0000 0.7500 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.2500-0.2500 1.5000 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.0000 0.5000-0.7500 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.7500 0.2500 0.0000 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.0000 0.7500-0.5000 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.7500 0.5000 0.2500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.0000 0.5000 0.7500 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.7500 0.2500 1.5000 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.5000-0.7500 0.0000 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.2500-1.0000 0.7500 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.5000 0.7500 0.0000 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 1.2500 0.5000 0.7500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.5000-0.7500 0.0000 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 1.2500-1.0000 0.7500 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.7500-0.5000 0.0000 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 1.5000-0.7500 0.7500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k =-0.7500-0.5000 0.0000 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.0000-0.7500 0.7500 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.2500-1.0000 0.0000 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k = 1.0000-1.2500 0.7500 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k =-1.0000-0.2500 0.0000 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.2500-0.5000 0.7500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-1.0000 0.0000 0.2500 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.2500-0.2500 1.0000 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k =-0.2500 0.0000 1.0000 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k = 0.5000-0.2500 1.7500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.0000 0.2500 1.0000 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k = 0.7500 0.0000 1.7500 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.5000-1.0000 0.0000 ( 108 PWs) bands (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k = 1.2500-1.2500 0.7500 ( 104 PWs) bands (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k =-1.0000-0.5000 0.0000 ( 108 PWs) bands (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k =-0.2500-0.7500 0.7500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 the Fermi energy is 8.1818 ev Writing output data file al.save bravais-lattice index = 2 lattice parameter (a_0) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 15.0000 Ry charge density cut-off = 60.0000 Ry convergence threshold = 1.0E-10 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.7500000 -0.2500000 0.7500000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 576 gaussian broad. (Ry)= 0.0500 ngauss = 1 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 3 irreducible representations Representation 1 1 modes -A' To be done Representation 2 1 modes -A'' To be done Representation 3 1 modes -A' To be done PHONON : 44.35s CPU time, 50.76s wall time Alpha used in Ewald sum = 0.7000 Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 45.3 secs av.it.: 4.1 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.182E-03 iter # 2 total cpu time : 46.1 secs av.it.: 5.4 thresh= 0.135E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.277E-03 iter # 3 total cpu time : 46.8 secs av.it.: 4.7 thresh= 0.166E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.123E-06 iter # 4 total cpu time : 47.7 secs av.it.: 5.9 thresh= 0.351E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.282E-08 iter # 5 total cpu time : 48.5 secs av.it.: 5.6 thresh= 0.531E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.165E-09 iter # 6 total cpu time : 49.3 secs av.it.: 5.7 thresh= 0.129E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.171E-11 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 50.5 secs av.it.: 3.4 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.553E-06 iter # 2 total cpu time : 51.4 secs av.it.: 5.6 thresh= 0.743E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.139E-07 iter # 3 total cpu time : 52.1 secs av.it.: 4.8 thresh= 0.118E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.105E-08 iter # 4 total cpu time : 52.8 secs av.it.: 4.8 thresh= 0.324E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.933E-13 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 54.1 secs av.it.: 4.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.373E-04 iter # 2 total cpu time : 54.9 secs av.it.: 5.8 thresh= 0.611E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.422E-04 iter # 3 total cpu time : 55.7 secs av.it.: 5.1 thresh= 0.650E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.515E-06 iter # 4 total cpu time : 56.5 secs av.it.: 5.6 thresh= 0.718E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.218E-08 iter # 5 total cpu time : 57.3 secs av.it.: 5.7 thresh= 0.467E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.936E-10 End of self-consistent calculation Convergence has been achieved Number of q in the star = 24 List of q in the star: 1 0.750000000 -0.250000000 0.750000000 2 -0.750000000 -0.250000000 -0.750000000 3 0.750000000 -0.250000000 -0.750000000 4 -0.750000000 -0.250000000 0.750000000 5 -0.750000000 0.250000000 -0.750000000 6 -0.250000000 0.750000000 -0.750000000 7 -0.750000000 0.750000000 -0.250000000 8 0.250000000 0.750000000 0.750000000 9 -0.750000000 -0.750000000 0.250000000 10 0.750000000 0.750000000 0.250000000 11 0.750000000 -0.750000000 -0.250000000 12 -0.250000000 0.750000000 0.750000000 13 0.250000000 0.750000000 -0.750000000 14 -0.250000000 -0.750000000 -0.750000000 15 -0.750000000 0.250000000 0.750000000 16 0.750000000 0.750000000 -0.250000000 17 0.750000000 -0.750000000 0.250000000 18 -0.750000000 -0.750000000 -0.250000000 19 -0.750000000 0.750000000 0.250000000 20 0.750000000 0.250000000 0.750000000 21 0.250000000 -0.750000000 0.750000000 22 0.750000000 0.250000000 -0.750000000 23 -0.250000000 -0.750000000 0.750000000 24 0.250000000 -0.750000000 -0.750000000 Diagonalizing the dynamical matrix q = ( 0.750000000 -0.250000000 0.750000000 ) ************************************************************************** omega( 1) = 5.408145 [THz] = 180.397503 [cm-1] omega( 2) = 6.807030 [THz] = 227.059583 [cm-1] omega( 3) = 8.776852 [THz] = 292.766231 [cm-1] ************************************************************************** Mode symmetry, C_s (m) point group: omega( 1 - 1) = 180.4 [cm-1] --> A'' omega( 2 - 2) = 227.1 [cm-1] --> A' omega( 3 - 3) = 292.8 [cm-1] --> A' ************************************************************************** electron-phonon interaction ... Gaussian Broadening: 0.005 Ry, ngauss= 0 DOS = 1.338727 states/spin/Ry/Unit Cell at Ef= 8.321708 eV lambda( 1)= 0.0085 gamma= 0.32 GHz lambda( 2)= 0.0226 gamma= 1.34 GHz lambda( 3)= 0.0268 gamma= 2.64 GHz Gaussian Broadening: 0.010 Ry, ngauss= 0 DOS = 1.881758 states/spin/Ry/Unit Cell at Ef= 8.327073 eV lambda( 1)= 0.0616 gamma= 3.24 GHz lambda( 2)= 0.1445 gamma= 12.03 GHz lambda( 3)= 0.1916 gamma= 26.53 GHz Gaussian Broadening: 0.015 Ry, ngauss= 0 DOS = 2.123245 states/spin/Ry/Unit Cell at Ef= 8.328546 eV lambda( 1)= 0.0785 gamma= 4.66 GHz lambda( 2)= 0.1409 gamma= 13.24 GHz lambda( 3)= 0.2176 gamma= 33.99 GHz Gaussian Broadening: 0.020 Ry, ngauss= 0 DOS = 2.249757 states/spin/Ry/Unit Cell at Ef= 8.324245 eV lambda( 1)= 0.0852 gamma= 5.35 GHz lambda( 2)= 0.1223 gamma= 12.17 GHz lambda( 3)= 0.2189 gamma= 36.22 GHz Gaussian Broadening: 0.025 Ry, ngauss= 0 DOS = 2.329820 states/spin/Ry/Unit Cell at Ef= 8.317788 eV lambda( 1)= 0.0861 gamma= 5.60 GHz lambda( 2)= 0.1082 gamma= 11.15 GHz lambda( 3)= 0.2119 gamma= 36.31 GHz Gaussian Broadening: 0.030 Ry, ngauss= 0 DOS = 2.396042 states/spin/Ry/Unit Cell at Ef= 8.311222 eV lambda( 1)= 0.0865 gamma= 5.79 GHz lambda( 2)= 0.1002 gamma= 10.62 GHz lambda( 3)= 0.2049 gamma= 36.12 GHz Gaussian Broadening: 0.035 Ry, ngauss= 0 DOS = 2.455235 states/spin/Ry/Unit Cell at Ef= 8.305187 eV lambda( 1)= 0.0874 gamma= 6.00 GHz lambda( 2)= 0.0966 gamma= 10.49 GHz lambda( 3)= 0.2005 gamma= 36.22 GHz Gaussian Broadening: 0.040 Ry, ngauss= 0 DOS = 2.507879 states/spin/Ry/Unit Cell at Ef= 8.299881 eV lambda( 1)= 0.0889 gamma= 6.23 GHz lambda( 2)= 0.0957 gamma= 10.61 GHz lambda( 3)= 0.1986 gamma= 36.65 GHz Gaussian Broadening: 0.045 Ry, ngauss= 0 DOS = 2.552970 states/spin/Ry/Unit Cell at Ef= 8.295336 eV lambda( 1)= 0.0905 gamma= 6.45 GHz lambda( 2)= 0.0962 gamma= 10.87 GHz lambda( 3)= 0.1985 gamma= 37.28 GHz Gaussian Broadening: 0.050 Ry, ngauss= 0 DOS = 2.589584 states/spin/Ry/Unit Cell at Ef= 8.291478 eV lambda( 1)= 0.0920 gamma= 6.65 GHz lambda( 2)= 0.0974 gamma= 11.16 GHz lambda( 3)= 0.1993 gamma= 37.97 GHz Number of q in the star = 24 List of q in the star: 1 0.750000000 -0.250000000 0.750000000 2 -0.750000000 -0.250000000 -0.750000000 3 0.750000000 -0.250000000 -0.750000000 4 -0.750000000 -0.250000000 0.750000000 5 -0.750000000 0.250000000 -0.750000000 6 -0.250000000 0.750000000 -0.750000000 7 -0.750000000 0.750000000 -0.250000000 8 0.250000000 0.750000000 0.750000000 9 -0.750000000 -0.750000000 0.250000000 10 0.750000000 0.750000000 0.250000000 11 0.750000000 -0.750000000 -0.250000000 12 -0.250000000 0.750000000 0.750000000 13 0.250000000 0.750000000 -0.750000000 14 -0.250000000 -0.750000000 -0.750000000 15 -0.750000000 0.250000000 0.750000000 16 0.750000000 0.750000000 -0.250000000 17 0.750000000 -0.750000000 0.250000000 18 -0.750000000 -0.750000000 -0.250000000 19 -0.750000000 0.750000000 0.250000000 20 0.750000000 0.250000000 0.750000000 21 0.250000000 -0.750000000 0.750000000 22 0.750000000 0.250000000 -0.750000000 23 -0.250000000 -0.750000000 0.750000000 24 0.250000000 -0.750000000 -0.750000000 Calculation of q = 0.5000000 0.0000000 0.5000000 Planes per process (thick) : nr3 = 15 npp = 15 ncplane = 225 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 15 121 869 15 121 869 61 307 bravais-lattice index = 2 lattice parameter (a_0) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 3.00 number of Kohn-Sham states= 6 kinetic-energy cutoff = 15.0000 Ry charge density cutoff = 60.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) 48 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 328 gaussian broad. (Ry)= 0.0500 ngauss = 1 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0000000 k( 3) = ( -0.1250000 0.1250000 -0.1250000), wk = 0.0078125 k( 4) = ( 0.3750000 0.1250000 0.3750000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0078125 k( 6) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0000000 k( 7) = ( -0.3750000 0.3750000 -0.3750000), wk = 0.0078125 k( 8) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0000000 k( 9) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0078125 k( 10) = ( 1.0000000 -0.5000000 1.0000000), wk = 0.0000000 k( 11) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0078125 k( 12) = ( 0.5000000 0.2500000 0.5000000), wk = 0.0000000 k( 13) = ( -0.1250000 0.3750000 -0.1250000), wk = 0.0078125 k( 14) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0000000 k( 15) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0078125 k( 16) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0000000 k( 17) = ( 0.6250000 -0.3750000 0.6250000), wk = 0.0078125 k( 18) = ( 1.1250000 -0.3750000 1.1250000), wk = 0.0000000 k( 19) = ( 0.5000000 -0.2500000 0.5000000), wk = 0.0078125 k( 20) = ( 1.0000000 -0.2500000 1.0000000), wk = 0.0000000 k( 21) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0078125 k( 22) = ( 0.8750000 -0.1250000 0.8750000), wk = 0.0000000 k( 23) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0039062 k( 24) = ( 0.7500000 0.0000000 0.7500000), wk = 0.0000000 k( 25) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0078125 k( 26) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0000000 k( 27) = ( -0.1250000 0.6250000 -0.1250000), wk = 0.0078125 k( 28) = ( 0.3750000 0.6250000 0.3750000), wk = 0.0000000 k( 29) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0078125 k( 30) = ( 1.2500000 -0.2500000 1.2500000), wk = 0.0000000 k( 31) = ( 0.6250000 -0.1250000 0.6250000), wk = 0.0078125 k( 32) = ( 1.1250000 -0.1250000 1.1250000), wk = 0.0000000 k( 33) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0039062 k( 34) = ( 1.0000000 0.0000000 1.0000000), wk = 0.0000000 k( 35) = ( 0.0000000 0.7500000 0.0000000), wk = 0.0078125 k( 36) = ( 0.5000000 0.7500000 0.5000000), wk = 0.0000000 k( 37) = ( 0.8750000 -0.1250000 0.8750000), wk = 0.0078125 k( 38) = ( 1.3750000 -0.1250000 1.3750000), wk = 0.0000000 k( 39) = ( 0.7500000 0.0000000 0.7500000), wk = 0.0039062 k( 40) = ( 1.2500000 0.0000000 1.2500000), wk = 0.0000000 k( 41) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0039062 k( 42) = ( 0.5000000 -1.0000000 0.5000000), wk = 0.0000000 k( 43) = ( -0.2500000 0.5000000 0.0000000), wk = 0.0156250 k( 44) = ( 0.2500000 0.5000000 0.5000000), wk = 0.0000000 k( 45) = ( 0.6250000 -0.3750000 0.8750000), wk = 0.0156250 k( 46) = ( 1.1250000 -0.3750000 1.3750000), wk = 0.0000000 k( 47) = ( 0.5000000 -0.2500000 0.7500000), wk = 0.0156250 k( 48) = ( 1.0000000 -0.2500000 1.2500000), wk = 0.0000000 k( 49) = ( 0.7500000 -0.2500000 1.0000000), wk = 0.0156250 k( 50) = ( 1.2500000 -0.2500000 1.5000000), wk = 0.0000000 k( 51) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0156250 k( 52) = ( 1.1250000 -0.1250000 1.3750000), wk = 0.0000000 k( 53) = ( 0.5000000 0.0000000 0.7500000), wk = 0.0078125 k( 54) = ( 1.0000000 0.0000000 1.2500000), wk = 0.0000000 k( 55) = ( -0.2500000 -1.0000000 0.0000000), wk = 0.0078125 k( 56) = ( 0.2500000 -1.0000000 0.5000000), wk = 0.0000000 k( 57) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.0078125 k( 58) = ( 0.0000000 -1.0000000 0.5000000), wk = 0.0000000 k( 59) = ( 0.1250000 0.1250000 -0.1250000), wk = 0.0156250 k( 60) = ( 0.6250000 0.1250000 0.3750000), wk = 0.0000000 k( 61) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0078125 k( 62) = ( 0.6250000 0.1250000 0.6250000), wk = 0.0000000 k( 63) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k( 64) = ( 0.7500000 0.2500000 0.2500000), wk = 0.0000000 k( 65) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0078125 k( 66) = ( 0.7500000 0.2500000 0.7500000), wk = 0.0000000 k( 67) = ( 0.3750000 0.3750000 -0.3750000), wk = 0.0156250 k( 68) = ( 0.8750000 0.3750000 0.1250000), wk = 0.0000000 k( 69) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0078125 k( 70) = ( 0.8750000 0.3750000 0.8750000), wk = 0.0000000 k( 71) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.0078125 k( 72) = ( 0.0000000 -0.5000000 1.0000000), wk = 0.0000000 k( 73) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0078125 k( 74) = ( 0.7500000 0.0000000 0.5000000), wk = 0.0000000 k( 75) = ( -0.2500000 0.0000000 0.0000000), wk = 0.0078125 k( 76) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0000000 k( 77) = ( 0.1250000 0.3750000 -0.1250000), wk = 0.0156250 k( 78) = ( 0.6250000 0.3750000 0.3750000), wk = 0.0000000 k( 79) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0078125 k( 80) = ( 0.6250000 0.3750000 0.6250000), wk = 0.0000000 k( 81) = ( 0.3750000 -0.1250000 0.1250000), wk = 0.0156250 k( 82) = ( 0.8750000 -0.1250000 0.6250000), wk = 0.0000000 k( 83) = ( -0.3750000 -0.1250000 -0.1250000), wk = 0.0156250 k( 84) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0000000 k( 85) = ( 0.1250000 0.1250000 -0.3750000), wk = 0.0156250 k( 86) = ( 0.6250000 0.1250000 0.1250000), wk = 0.0000000 k( 87) = ( -0.1250000 0.1250000 0.3750000), wk = 0.0156250 k( 88) = ( 0.3750000 0.1250000 0.8750000), wk = 0.0000000 k( 89) = ( 0.2500000 0.5000000 -0.2500000), wk = 0.0156250 k( 90) = ( 0.7500000 0.5000000 0.2500000), wk = 0.0000000 k( 91) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0078125 k( 92) = ( 0.7500000 0.5000000 0.7500000), wk = 0.0000000 k( 93) = ( 0.5000000 -0.2500000 0.2500000), wk = 0.0156250 k( 94) = ( 1.0000000 -0.2500000 0.7500000), wk = 0.0000000 k( 95) = ( -0.5000000 -0.2500000 -0.2500000), wk = 0.0156250 k( 96) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0000000 k( 97) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k( 98) = ( 0.7500000 0.2500000 0.0000000), wk = 0.0000000 k( 99) = ( -0.2500000 0.2500000 0.5000000), wk = 0.0156250 k( 100) = ( 0.2500000 0.2500000 1.0000000), wk = 0.0000000 k( 101) = ( -0.6250000 -0.3750000 0.6250000), wk = 0.0156250 k( 102) = ( -0.1250000 -0.3750000 1.1250000), wk = 0.0000000 k( 103) = ( -0.6250000 -0.3750000 -0.6250000), wk = 0.0078125 k( 104) = ( -0.1250000 -0.3750000 -0.1250000), wk = 0.0000000 k( 105) = ( -0.3750000 0.6250000 -0.6250000), wk = 0.0156250 k( 106) = ( 0.1250000 0.6250000 -0.1250000), wk = 0.0000000 k( 107) = ( 0.3750000 0.6250000 0.6250000), wk = 0.0156250 k( 108) = ( 0.8750000 0.6250000 1.1250000), wk = 0.0000000 k( 109) = ( -0.6250000 -0.6250000 0.3750000), wk = 0.0156250 k( 110) = ( -0.1250000 -0.6250000 0.8750000), wk = 0.0000000 k( 111) = ( 0.6250000 -0.6250000 -0.3750000), wk = 0.0156250 k( 112) = ( 1.1250000 -0.6250000 0.1250000), wk = 0.0000000 k( 113) = ( -0.5000000 -0.2500000 0.5000000), wk = 0.0156250 k( 114) = ( 0.0000000 -0.2500000 1.0000000), wk = 0.0000000 k( 115) = ( -0.5000000 -0.2500000 -0.5000000), wk = 0.0078125 k( 116) = ( 0.0000000 -0.2500000 0.0000000), wk = 0.0000000 k( 117) = ( -0.2500000 0.5000000 -0.5000000), wk = 0.0156250 k( 118) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0000000 k( 119) = ( 0.2500000 0.5000000 0.5000000), wk = 0.0156250 k( 120) = ( 0.7500000 0.5000000 1.0000000), wk = 0.0000000 k( 121) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0156250 k( 122) = ( 0.0000000 -0.5000000 0.7500000), wk = 0.0000000 k( 123) = ( 0.5000000 -0.5000000 -0.2500000), wk = 0.0156250 k( 124) = ( 1.0000000 -0.5000000 0.2500000), wk = 0.0000000 k( 125) = ( -0.3750000 -0.1250000 0.3750000), wk = 0.0156250 k( 126) = ( 0.1250000 -0.1250000 0.8750000), wk = 0.0000000 k( 127) = ( -0.3750000 -0.1250000 -0.3750000), wk = 0.0078125 k( 128) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0000000 k( 129) = ( -0.1250000 0.3750000 -0.3750000), wk = 0.0156250 k( 130) = ( 0.3750000 0.3750000 0.1250000), wk = 0.0000000 k( 131) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0156250 k( 132) = ( 0.6250000 0.3750000 0.8750000), wk = 0.0000000 k( 133) = ( -0.3750000 -0.3750000 0.1250000), wk = 0.0156250 k( 134) = ( 0.1250000 -0.3750000 0.6250000), wk = 0.0000000 k( 135) = ( 0.3750000 -0.3750000 -0.1250000), wk = 0.0156250 k( 136) = ( 0.8750000 -0.3750000 0.3750000), wk = 0.0000000 k( 137) = ( -0.2500000 0.0000000 0.2500000), wk = 0.0078125 k( 138) = ( 0.2500000 0.0000000 0.7500000), wk = 0.0000000 k( 139) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0039062 k( 140) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0000000 k( 141) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0156250 k( 142) = ( 0.5000000 0.2500000 0.2500000), wk = 0.0000000 k( 143) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0156250 k( 144) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0000000 k( 145) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0078125 k( 146) = ( 1.0000000 0.0000000 0.5000000), wk = 0.0000000 k( 147) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0078125 k( 148) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0000000 k( 149) = ( 0.1250000 0.6250000 -0.1250000), wk = 0.0156250 k( 150) = ( 0.6250000 0.6250000 0.3750000), wk = 0.0000000 k( 151) = ( 0.1250000 0.6250000 0.1250000), wk = 0.0078125 k( 152) = ( 0.6250000 0.6250000 0.6250000), wk = 0.0000000 k( 153) = ( 0.6250000 -0.1250000 0.1250000), wk = 0.0156250 k( 154) = ( 1.1250000 -0.1250000 0.6250000), wk = 0.0000000 k( 155) = ( -0.6250000 -0.1250000 -0.1250000), wk = 0.0156250 k( 156) = ( -0.1250000 -0.1250000 0.3750000), wk = 0.0000000 k( 157) = ( 0.1250000 0.1250000 -0.6250000), wk = 0.0156250 k( 158) = ( 0.6250000 0.1250000 -0.1250000), wk = 0.0000000 k( 159) = ( -0.1250000 0.1250000 0.6250000), wk = 0.0156250 k( 160) = ( 0.3750000 0.1250000 1.1250000), wk = 0.0000000 k( 161) = ( -0.7500000 -0.2500000 0.7500000), wk = 0.0156250 k( 162) = ( -0.2500000 -0.2500000 1.2500000), wk = 0.0000000 k( 163) = ( -0.7500000 -0.2500000 -0.7500000), wk = 0.0078125 k( 164) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 165) = ( -0.2500000 0.7500000 -0.7500000), wk = 0.0156250 k( 166) = ( 0.2500000 0.7500000 -0.2500000), wk = 0.0000000 k( 167) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0156250 k( 168) = ( 0.7500000 0.7500000 1.2500000), wk = 0.0000000 k( 169) = ( -0.7500000 -0.7500000 0.2500000), wk = 0.0156250 k( 170) = ( -0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 171) = ( 0.7500000 -0.7500000 -0.2500000), wk = 0.0156250 k( 172) = ( 1.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 173) = ( -0.6250000 -0.1250000 0.6250000), wk = 0.0156250 k( 174) = ( -0.1250000 -0.1250000 1.1250000), wk = 0.0000000 k( 175) = ( -0.6250000 -0.1250000 -0.6250000), wk = 0.0078125 k( 176) = ( -0.1250000 -0.1250000 -0.1250000), wk = 0.0000000 k( 177) = ( -0.1250000 0.6250000 -0.6250000), wk = 0.0156250 k( 178) = ( 0.3750000 0.6250000 -0.1250000), wk = 0.0000000 k( 179) = ( 0.1250000 0.6250000 0.6250000), wk = 0.0156250 k( 180) = ( 0.6250000 0.6250000 1.1250000), wk = 0.0000000 k( 181) = ( -0.6250000 -0.6250000 0.1250000), wk = 0.0156250 k( 182) = ( -0.1250000 -0.6250000 0.6250000), wk = 0.0000000 k( 183) = ( 0.6250000 -0.6250000 -0.1250000), wk = 0.0156250 k( 184) = ( 1.1250000 -0.6250000 0.3750000), wk = 0.0000000 k( 185) = ( -0.5000000 0.0000000 0.5000000), wk = 0.0078125 k( 186) = ( 0.0000000 0.0000000 1.0000000), wk = 0.0000000 k( 187) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0039062 k( 188) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 189) = ( 0.0000000 0.5000000 -0.5000000), wk = 0.0156250 k( 190) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0000000 k( 191) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0156250 k( 192) = ( 0.5000000 0.5000000 1.0000000), wk = 0.0000000 k( 193) = ( 0.7500000 0.0000000 0.0000000), wk = 0.0078125 k( 194) = ( 1.2500000 0.0000000 0.5000000), wk = 0.0000000 k( 195) = ( -0.7500000 0.0000000 0.0000000), wk = 0.0078125 k( 196) = ( -0.2500000 0.0000000 0.5000000), wk = 0.0000000 k( 197) = ( -0.8750000 -0.1250000 0.8750000), wk = 0.0156250 k( 198) = ( -0.3750000 -0.1250000 1.3750000), wk = 0.0000000 k( 199) = ( -0.8750000 -0.1250000 -0.8750000), wk = 0.0078125 k( 200) = ( -0.3750000 -0.1250000 -0.3750000), wk = 0.0000000 k( 201) = ( -0.1250000 0.8750000 -0.8750000), wk = 0.0156250 k( 202) = ( 0.3750000 0.8750000 -0.3750000), wk = 0.0000000 k( 203) = ( 0.1250000 0.8750000 0.8750000), wk = 0.0156250 k( 204) = ( 0.6250000 0.8750000 1.3750000), wk = 0.0000000 k( 205) = ( -0.8750000 -0.8750000 0.1250000), wk = 0.0156250 k( 206) = ( -0.3750000 -0.8750000 0.6250000), wk = 0.0000000 k( 207) = ( 0.8750000 -0.8750000 -0.1250000), wk = 0.0156250 k( 208) = ( 1.3750000 -0.8750000 0.3750000), wk = 0.0000000 k( 209) = ( -0.7500000 0.0000000 0.7500000), wk = 0.0078125 k( 210) = ( -0.2500000 0.0000000 1.2500000), wk = 0.0000000 k( 211) = ( -0.7500000 0.0000000 -0.7500000), wk = 0.0039062 k( 212) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0000000 k( 213) = ( 0.0000000 0.7500000 -0.7500000), wk = 0.0156250 k( 214) = ( 0.5000000 0.7500000 -0.2500000), wk = 0.0000000 k( 215) = ( 0.0000000 0.7500000 0.7500000), wk = 0.0156250 k( 216) = ( 0.5000000 0.7500000 1.2500000), wk = 0.0000000 k( 217) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0078125 k( 218) = ( -0.5000000 0.0000000 0.5000000), wk = 0.0000000 k( 219) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0156250 k( 220) = ( 0.7500000 0.5000000 0.5000000), wk = 0.0000000 k( 221) = ( 0.5000000 -0.2500000 0.0000000), wk = 0.0156250 k( 222) = ( 1.0000000 -0.2500000 0.5000000), wk = 0.0000000 k( 223) = ( 0.5000000 0.0000000 0.2500000), wk = 0.0078125 k( 224) = ( 1.0000000 0.0000000 0.7500000), wk = 0.0000000 k( 225) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0156250 k( 226) = ( 0.0000000 -0.2500000 0.5000000), wk = 0.0000000 k( 227) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0078125 k( 228) = ( 0.7500000 0.0000000 0.0000000), wk = 0.0000000 k( 229) = ( -0.2500000 0.0000000 -0.5000000), wk = 0.0078125 k( 230) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0000000 k( 231) = ( -0.2500000 0.0000000 0.5000000), wk = 0.0078125 k( 232) = ( 0.2500000 0.0000000 1.0000000), wk = 0.0000000 k( 233) = ( -0.6250000 -0.3750000 0.8750000), wk = 0.0156250 k( 234) = ( -0.1250000 -0.3750000 1.3750000), wk = 0.0000000 k( 235) = ( -0.8750000 -0.3750000 -0.6250000), wk = 0.0156250 k( 236) = ( -0.3750000 -0.3750000 -0.1250000), wk = 0.0000000 k( 237) = ( -0.8750000 -0.3750000 0.6250000), wk = 0.0156250 k( 238) = ( -0.3750000 -0.3750000 1.1250000), wk = 0.0000000 k( 239) = ( -0.3750000 0.6250000 -0.8750000), wk = 0.0156250 k( 240) = ( 0.1250000 0.6250000 -0.3750000), wk = 0.0000000 k( 241) = ( -0.3750000 0.8750000 -0.6250000), wk = 0.0156250 k( 242) = ( 0.1250000 0.8750000 -0.1250000), wk = 0.0000000 k( 243) = ( 0.3750000 0.6250000 0.8750000), wk = 0.0156250 k( 244) = ( 0.8750000 0.6250000 1.3750000), wk = 0.0000000 k( 245) = ( -0.6250000 -0.8750000 0.3750000), wk = 0.0156250 k( 246) = ( -0.1250000 -0.8750000 0.8750000), wk = 0.0000000 k( 247) = ( 0.6250000 0.8750000 0.3750000), wk = 0.0156250 k( 248) = ( 1.1250000 0.8750000 0.8750000), wk = 0.0000000 k( 249) = ( 0.6250000 -0.8750000 -0.3750000), wk = 0.0156250 k( 250) = ( 1.1250000 -0.8750000 0.1250000), wk = 0.0000000 k( 251) = ( 0.8750000 0.6250000 -0.3750000), wk = 0.0156250 k( 252) = ( 1.3750000 0.6250000 0.1250000), wk = 0.0000000 k( 253) = ( -0.8750000 0.6250000 0.3750000), wk = 0.0156250 k( 254) = ( -0.3750000 0.6250000 0.8750000), wk = 0.0000000 k( 255) = ( -0.5000000 -0.2500000 0.7500000), wk = 0.0156250 k( 256) = ( 0.0000000 -0.2500000 1.2500000), wk = 0.0000000 k( 257) = ( -0.7500000 -0.2500000 -0.5000000), wk = 0.0156250 k( 258) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0000000 k( 259) = ( -0.7500000 -0.2500000 0.5000000), wk = 0.0156250 k( 260) = ( -0.2500000 -0.2500000 1.0000000), wk = 0.0000000 k( 261) = ( -0.2500000 0.5000000 -0.7500000), wk = 0.0156250 k( 262) = ( 0.2500000 0.5000000 -0.2500000), wk = 0.0000000 k( 263) = ( 0.7500000 0.5000000 -0.2500000), wk = 0.0078125 k( 264) = ( 1.2500000 0.5000000 0.2500000), wk = 0.0000000 k( 265) = ( -0.7500000 0.5000000 0.2500000), wk = 0.0078125 k( 266) = ( -0.2500000 0.5000000 0.7500000), wk = 0.0000000 k( 267) = ( -0.7500000 -0.2500000 1.0000000), wk = 0.0156250 k( 268) = ( -0.2500000 -0.2500000 1.5000000), wk = 0.0000000 k( 269) = ( -0.2500000 0.7500000 -1.0000000), wk = 0.0156250 k( 270) = ( 0.2500000 0.7500000 -0.5000000), wk = 0.0000000 k( 271) = ( -0.2500000 1.0000000 -0.7500000), wk = 0.0078125 k( 272) = ( 0.2500000 1.0000000 -0.2500000), wk = 0.0000000 k( 273) = ( 0.2500000 0.7500000 1.0000000), wk = 0.0156250 k( 274) = ( 0.7500000 0.7500000 1.5000000), wk = 0.0000000 k( 275) = ( -0.7500000 -1.0000000 0.2500000), wk = 0.0078125 k( 276) = ( -0.2500000 -1.0000000 0.7500000), wk = 0.0000000 k( 277) = ( 0.7500000 1.0000000 0.2500000), wk = 0.0078125 k( 278) = ( 1.2500000 1.0000000 0.7500000), wk = 0.0000000 k( 279) = ( 0.7500000 -1.0000000 -0.2500000), wk = 0.0078125 k( 280) = ( 1.2500000 -1.0000000 0.2500000), wk = 0.0000000 k( 281) = ( -0.6250000 -0.1250000 0.8750000), wk = 0.0156250 k( 282) = ( -0.1250000 -0.1250000 1.3750000), wk = 0.0000000 k( 283) = ( -0.8750000 -0.1250000 -0.6250000), wk = 0.0156250 k( 284) = ( -0.3750000 -0.1250000 -0.1250000), wk = 0.0000000 k( 285) = ( -0.8750000 -0.1250000 0.6250000), wk = 0.0156250 k( 286) = ( -0.3750000 -0.1250000 1.1250000), wk = 0.0000000 k( 287) = ( -0.1250000 0.6250000 -0.8750000), wk = 0.0156250 k( 288) = ( 0.3750000 0.6250000 -0.3750000), wk = 0.0000000 k( 289) = ( -0.1250000 0.8750000 -0.6250000), wk = 0.0156250 k( 290) = ( 0.3750000 0.8750000 -0.1250000), wk = 0.0000000 k( 291) = ( 0.1250000 0.6250000 0.8750000), wk = 0.0156250 k( 292) = ( 0.6250000 0.6250000 1.3750000), wk = 0.0000000 k( 293) = ( -0.6250000 -0.8750000 0.1250000), wk = 0.0156250 k( 294) = ( -0.1250000 -0.8750000 0.6250000), wk = 0.0000000 k( 295) = ( 0.6250000 0.8750000 0.1250000), wk = 0.0156250 k( 296) = ( 1.1250000 0.8750000 0.6250000), wk = 0.0000000 k( 297) = ( 0.6250000 -0.8750000 -0.1250000), wk = 0.0156250 k( 298) = ( 1.1250000 -0.8750000 0.3750000), wk = 0.0000000 k( 299) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.0156250 k( 300) = ( 1.3750000 0.6250000 0.3750000), wk = 0.0000000 k( 301) = ( -0.8750000 0.6250000 0.1250000), wk = 0.0156250 k( 302) = ( -0.3750000 0.6250000 0.6250000), wk = 0.0000000 k( 303) = ( -0.5000000 0.0000000 0.7500000), wk = 0.0078125 k( 304) = ( 0.0000000 0.0000000 1.2500000), wk = 0.0000000 k( 305) = ( -0.7500000 0.0000000 -0.5000000), wk = 0.0078125 k( 306) = ( -0.2500000 0.0000000 0.0000000), wk = 0.0000000 k( 307) = ( -0.7500000 0.0000000 0.5000000), wk = 0.0078125 k( 308) = ( -0.2500000 0.0000000 1.0000000), wk = 0.0000000 k( 309) = ( 0.0000000 0.5000000 -0.7500000), wk = 0.0156250 k( 310) = ( 0.5000000 0.5000000 -0.2500000), wk = 0.0000000 k( 311) = ( 0.0000000 0.7500000 -0.5000000), wk = 0.0156250 k( 312) = ( 0.5000000 0.7500000 0.0000000), wk = 0.0000000 k( 313) = ( 0.0000000 0.5000000 0.7500000), wk = 0.0156250 k( 314) = ( 0.5000000 0.5000000 1.2500000), wk = 0.0000000 k( 315) = ( 0.5000000 0.7500000 0.0000000), wk = 0.0156250 k( 316) = ( 1.0000000 0.7500000 0.5000000), wk = 0.0000000 k( 317) = ( 0.2500000 -1.0000000 0.0000000), wk = 0.0078125 k( 318) = ( 0.7500000 -1.0000000 0.5000000), wk = 0.0000000 k( 319) = ( -1.0000000 -0.2500000 0.0000000), wk = 0.0156250 k( 320) = ( -0.5000000 -0.2500000 0.5000000), wk = 0.0000000 k( 321) = ( -1.0000000 0.0000000 0.2500000), wk = 0.0078125 k( 322) = ( -0.5000000 0.0000000 0.7500000), wk = 0.0000000 k( 323) = ( -0.2500000 0.0000000 1.0000000), wk = 0.0078125 k( 324) = ( 0.2500000 0.0000000 1.5000000), wk = 0.0000000 k( 325) = ( 0.5000000 -1.0000000 0.0000000), wk = 0.0078125 k( 326) = ( 1.0000000 -1.0000000 0.5000000), wk = 0.0000000 k( 327) = ( -1.0000000 -0.5000000 0.0000000), wk = 0.0078125 k( 328) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.0000000 G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 113, 6) NL pseudopotentials 0.01 Mb ( 113, 4) Each V/rho on FFT grid 0.05 Mb ( 3375) Each G-vector array 0.01 Mb ( 869) G-vector shells 0.00 Mb ( 31) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 113, 24) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.00 Mb ( 4, 6) The potential is recalculated from file : /home/dalcorso/tmp/_phal.save/charge-density.dat Starting wfc are 9 atomic wfcs total cpu time spent up to now is 60.16 secs per-process dynamical memory: 7.7 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 3.33E-10, avg # of iterations = 10.3 total cpu time spent up to now is 64.92 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): -3.1903 21.1794 21.1794 21.1794 22.5563 22.5563 k = 0.5000 0.0000 0.5000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k =-0.1250 0.1250-0.1250 ( 107 PWs) bands (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.3750 0.1250 0.3750 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.2500 0.2500-0.2500 ( 104 PWs) bands (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 0.2500 0.2500 0.2500 ( 104 PWs) bands (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k =-0.3750 0.3750-0.3750 ( 99 PWs) bands (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.1250 0.3750 0.1250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.5000-0.5000 0.5000 ( 108 PWs) bands (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k = 1.0000-0.5000 1.0000 ( 101 PWs) bands (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.0000 0.2500 0.0000 ( 109 PWs) bands (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.5000 0.2500 0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.1250 0.3750-0.1250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.3750 0.3750 0.3750 ( 99 PWs) bands (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k =-0.2500 0.5000-0.2500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.2500 0.5000 0.2500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.6250-0.3750 0.6250 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 1.1250-0.3750 1.1250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.5000-0.2500 0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 1.0000-0.2500 1.0000 ( 104 PWs) bands (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k = 0.3750-0.1250 0.3750 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.8750-0.1250 0.8750 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.2500 0.0000 0.2500 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.7500 0.0000 0.7500 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.0000 0.5000 0.0000 ( 101 PWs) bands (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.5000 0.5000 0.5000 ( 108 PWs) bands (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k =-0.1250 0.6250-0.1250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.3750 0.6250 0.3750 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.7500-0.2500 0.7500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 1.2500-0.2500 1.2500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.6250-0.1250 0.6250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 1.1250-0.1250 1.1250 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.5000 0.0000 0.5000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 1.0000 0.0000 1.0000 ( 108 PWs) bands (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k = 0.0000 0.7500 0.0000 ( 104 PWs) bands (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k = 0.5000 0.7500 0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.8750-0.1250 0.8750 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 1.3750-0.1250 1.3750 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.7500 0.0000 0.7500 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 1.2500 0.0000 1.2500 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.0000-1.0000 0.0000 ( 108 PWs) bands (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k = 0.5000-1.0000 0.5000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k =-0.2500 0.5000 0.0000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.2500 0.5000 0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.6250-0.3750 0.8750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 1.1250-0.3750 1.3750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.5000-0.2500 0.7500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 1.0000-0.2500 1.2500 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.7500-0.2500 1.0000 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 1.2500-0.2500 1.5000 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.6250-0.1250 0.8750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 1.1250-0.1250 1.3750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.5000 0.0000 0.7500 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 1.0000 0.0000 1.2500 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.2500-1.0000 0.0000 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k = 0.2500-1.0000 0.5000 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.5000-1.0000 0.0000 ( 108 PWs) bands (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k = 0.0000-1.0000 0.5000 ( 108 PWs) bands (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k = 0.1250 0.1250-0.1250 ( 107 PWs) bands (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.6250 0.1250 0.3750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.1250 0.1250 0.1250 ( 107 PWs) bands (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.6250 0.1250 0.6250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.2500 0.2500-0.2500 ( 104 PWs) bands (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 0.7500 0.2500 0.2500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.2500 0.2500 0.2500 ( 104 PWs) bands (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 0.7500 0.2500 0.7500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.3750 0.3750-0.3750 ( 99 PWs) bands (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.8750 0.3750 0.1250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.3750 0.3750 0.3750 ( 99 PWs) bands (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.8750 0.3750 0.8750 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.5000-0.5000 0.5000 ( 108 PWs) bands (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k = 0.0000-0.5000 1.0000 ( 108 PWs) bands (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k = 0.2500 0.0000 0.0000 ( 109 PWs) bands (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.7500 0.0000 0.5000 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.2500 0.0000 0.0000 ( 109 PWs) bands (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.2500 0.0000 0.5000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.1250 0.3750-0.1250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.6250 0.3750 0.3750 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.1250 0.3750 0.1250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.6250 0.3750 0.6250 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.3750-0.1250 0.1250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.8750-0.1250 0.6250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.3750-0.1250-0.1250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.1250-0.1250 0.3750 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.1250 0.1250-0.3750 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.6250 0.1250 0.1250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.1250 0.1250 0.3750 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.3750 0.1250 0.8750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.2500 0.5000-0.2500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.7500 0.5000 0.2500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.2500 0.5000 0.2500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.7500 0.5000 0.7500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.5000-0.2500 0.2500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 1.0000-0.2500 0.7500 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.5000-0.2500-0.2500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.0000-0.2500 0.2500 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.2500 0.2500-0.5000 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.7500 0.2500 0.0000 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.2500 0.2500 0.5000 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.2500 0.2500 1.0000 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k =-0.6250-0.3750 0.6250 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.1250-0.3750 1.1250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.6250-0.3750-0.6250 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.1250-0.3750-0.1250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.3750 0.6250-0.6250 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.1250 0.6250-0.1250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.3750 0.6250 0.6250 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.8750 0.6250 1.1250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.6250-0.6250 0.3750 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.1250-0.6250 0.8750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.6250-0.6250-0.3750 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 1.1250-0.6250 0.1250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.5000-0.2500 0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.0000-0.2500 1.0000 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.5000-0.2500-0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.0000-0.2500 0.0000 ( 109 PWs) bands (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k =-0.2500 0.5000-0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.2500 0.5000 0.0000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.2500 0.5000 0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.7500 0.5000 1.0000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.5000-0.5000 0.2500 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.0000-0.5000 0.7500 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.5000-0.5000-0.2500 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 1.0000-0.5000 0.2500 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.3750-0.1250 0.3750 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.1250-0.1250 0.8750 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.3750-0.1250-0.3750 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.1250-0.1250 0.1250 ( 107 PWs) bands (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k =-0.1250 0.3750-0.3750 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.3750 0.3750 0.1250 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.1250 0.3750 0.3750 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.6250 0.3750 0.8750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.3750-0.3750 0.1250 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.1250-0.3750 0.6250 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.3750-0.3750-0.1250 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.8750-0.3750 0.3750 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.2500 0.0000 0.2500 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.2500 0.0000 0.7500 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.2500 0.0000-0.2500 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.2500 0.0000 0.2500 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.0000 0.2500-0.2500 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.5000 0.2500 0.2500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.0000 0.2500 0.2500 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.5000 0.2500 0.7500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.5000 0.0000 0.0000 ( 101 PWs) bands (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 1.0000 0.0000 0.5000 ( 108 PWs) bands (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k =-0.5000 0.0000 0.0000 ( 101 PWs) bands (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.0000 0.0000 0.5000 ( 101 PWs) bands (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.1250 0.6250-0.1250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.6250 0.6250 0.3750 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.1250 0.6250 0.1250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.6250 0.6250 0.6250 ( 99 PWs) bands (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.6250-0.1250 0.1250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 1.1250-0.1250 0.6250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.6250-0.1250-0.1250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.1250-0.1250 0.3750 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.1250 0.1250-0.6250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.6250 0.1250-0.1250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.1250 0.1250 0.6250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.3750 0.1250 1.1250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.7500-0.2500 0.7500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.2500-0.2500 1.2500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.7500-0.2500-0.7500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.2500-0.2500-0.2500 ( 104 PWs) bands (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k =-0.2500 0.7500-0.7500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.2500 0.7500-0.2500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.2500 0.7500 0.7500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.7500 0.7500 1.2500 ( 104 PWs) bands (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k =-0.7500-0.7500 0.2500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.2500-0.7500 0.7500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.7500-0.7500-0.2500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 1.2500-0.7500 0.2500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.6250-0.1250 0.6250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.1250-0.1250 1.1250 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.6250-0.1250-0.6250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.1250-0.1250-0.1250 ( 107 PWs) bands (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k =-0.1250 0.6250-0.6250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.3750 0.6250-0.1250 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.1250 0.6250 0.6250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.6250 0.6250 1.1250 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.6250-0.6250 0.1250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.1250-0.6250 0.6250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.6250-0.6250-0.1250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 1.1250-0.6250 0.3750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.5000 0.0000 0.5000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k =-0.5000 0.0000-0.5000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): -3.1903 21.1794 21.1794 21.1794 22.5563 22.5563 k = 0.0000 0.5000-0.5000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.5000 0.5000 0.0000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.0000 0.5000 0.5000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.5000 0.5000 1.0000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.7500 0.0000 0.0000 ( 104 PWs) bands (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k = 1.2500 0.0000 0.5000 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.7500 0.0000 0.0000 ( 104 PWs) bands (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k =-0.2500 0.0000 0.5000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.8750-0.1250 0.8750 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.3750-0.1250 1.3750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.8750-0.1250-0.8750 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.3750-0.1250-0.3750 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.1250 0.8750-0.8750 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.3750 0.8750-0.3750 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.1250 0.8750 0.8750 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.6250 0.8750 1.3750 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.8750-0.8750 0.1250 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.3750-0.8750 0.6250 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.8750-0.8750-0.1250 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 1.3750-0.8750 0.3750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.7500 0.0000 0.7500 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k =-0.2500 0.0000 1.2500 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.7500 0.0000-0.7500 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k =-0.2500 0.0000-0.2500 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.0000 0.7500-0.7500 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.5000 0.7500-0.2500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.0000 0.7500 0.7500 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.5000 0.7500 1.2500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k =-1.0000 0.0000 0.0000 ( 108 PWs) bands (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k =-0.5000 0.0000 0.5000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.2500 0.5000 0.0000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.7500 0.5000 0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.5000-0.2500 0.0000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 1.0000-0.2500 0.5000 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.5000 0.0000 0.2500 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 1.0000 0.0000 0.7500 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.5000-0.2500 0.0000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.0000-0.2500 0.5000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.2500 0.0000-0.5000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.7500 0.0000 0.0000 ( 104 PWs) bands (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k =-0.2500 0.0000-0.5000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.2500 0.0000 0.0000 ( 109 PWs) bands (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k =-0.2500 0.0000 0.5000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.2500 0.0000 1.0000 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.6250-0.3750 0.8750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.1250-0.3750 1.3750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.8750-0.3750-0.6250 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.3750-0.3750-0.1250 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.8750-0.3750 0.6250 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.3750-0.3750 1.1250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.3750 0.6250-0.8750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.1250 0.6250-0.3750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.3750 0.8750-0.6250 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.1250 0.8750-0.1250 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.3750 0.6250 0.8750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.8750 0.6250 1.3750 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.6250-0.8750 0.3750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.1250-0.8750 0.8750 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.6250 0.8750 0.3750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 1.1250 0.8750 0.8750 ( 107 PWs) bands (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.6250-0.8750-0.3750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 1.1250-0.8750 0.1250 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.8750 0.6250-0.3750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 1.3750 0.6250 0.1250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.8750 0.6250 0.3750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.3750 0.6250 0.8750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.5000-0.2500 0.7500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.0000-0.2500 1.2500 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.7500-0.2500-0.5000 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.2500-0.2500 0.0000 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k =-0.7500-0.2500 0.5000 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.2500-0.2500 1.0000 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k =-0.2500 0.5000-0.7500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.2500 0.5000-0.2500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.7500 0.5000-0.2500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 1.2500 0.5000 0.2500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.7500 0.5000 0.2500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.2500 0.5000 0.7500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.7500-0.2500 1.0000 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.2500-0.2500 1.5000 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k =-0.2500 0.7500-1.0000 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.2500 0.7500-0.5000 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.2500 1.0000-0.7500 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.2500 1.0000-0.2500 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.2500 0.7500 1.0000 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.7500 0.7500 1.5000 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k =-0.7500-1.0000 0.2500 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.2500-1.0000 0.7500 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.7500 1.0000 0.2500 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 1.2500 1.0000 0.7500 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.7500-1.0000-0.2500 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 1.2500-1.0000 0.2500 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.6250-0.1250 0.8750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.1250-0.1250 1.3750 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.8750-0.1250-0.6250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.3750-0.1250-0.1250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.8750-0.1250 0.6250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.3750-0.1250 1.1250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.1250 0.6250-0.8750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.3750 0.6250-0.3750 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.1250 0.8750-0.6250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.3750 0.8750-0.1250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.1250 0.6250 0.8750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.6250 0.6250 1.3750 ( 99 PWs) bands (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k =-0.6250-0.8750 0.1250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.1250-0.8750 0.6250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.6250 0.8750 0.1250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 1.1250 0.8750 0.6250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.6250-0.8750-0.1250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 1.1250-0.8750 0.3750 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.8750 0.6250-0.1250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 1.3750 0.6250 0.3750 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.8750 0.6250 0.1250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.3750 0.6250 0.6250 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.5000 0.0000 0.7500 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.0000 0.0000 1.2500 ( 104 PWs) bands (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k =-0.7500 0.0000-0.5000 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.2500 0.0000 0.0000 ( 109 PWs) bands (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k =-0.7500 0.0000 0.5000 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.2500 0.0000 1.0000 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k = 0.0000 0.5000-0.7500 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.5000 0.5000-0.2500 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.0000 0.7500-0.5000 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.5000 0.7500 0.0000 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.0000 0.5000 0.7500 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.5000 0.5000 1.2500 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.5000 0.7500 0.0000 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 1.0000 0.7500 0.5000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.2500-1.0000 0.0000 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k = 0.7500-1.0000 0.5000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-1.0000-0.2500 0.0000 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.5000-0.2500 0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-1.0000 0.0000 0.2500 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.5000 0.0000 0.7500 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.2500 0.0000 1.0000 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k = 0.2500 0.0000 1.5000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.5000-1.0000 0.0000 ( 108 PWs) bands (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k = 1.0000-1.0000 0.5000 ( 101 PWs) bands (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k =-1.0000-0.5000 0.0000 ( 108 PWs) bands (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k =-0.5000-0.5000 0.5000 ( 108 PWs) bands (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 the Fermi energy is 8.1818 ev Writing output data file al.save bravais-lattice index = 2 lattice parameter (a_0) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 15.0000 Ry charge density cut-off = 60.0000 Ry convergence threshold = 1.0E-10 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.5000000 0.0000000 0.5000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 328 gaussian broad. (Ry)= 0.0500 ngauss = 1 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 3 irreducible representations Representation 1 1 modes -B_2 D_4 S_4 To be done Representation 2 1 modes -B_1 D_3 S_3 To be done Representation 3 1 modes -A_1 D_1 S_1 To be done PHONON : 1m 6.32s CPU time, 1m14.80s wall time Alpha used in Ewald sum = 0.7000 Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 66.8 secs av.it.: 3.3 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.202E-06 iter # 2 total cpu time : 67.3 secs av.it.: 5.4 thresh= 0.450E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.146E-07 iter # 3 total cpu time : 67.7 secs av.it.: 5.0 thresh= 0.121E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.215E-09 iter # 4 total cpu time : 68.1 secs av.it.: 5.1 thresh= 0.147E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.147E-12 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 68.8 secs av.it.: 3.6 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.574E-05 iter # 2 total cpu time : 69.3 secs av.it.: 5.5 thresh= 0.240E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.391E-06 iter # 3 total cpu time : 69.8 secs av.it.: 5.4 thresh= 0.625E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.302E-08 iter # 4 total cpu time : 70.2 secs av.it.: 5.2 thresh= 0.549E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.115E-11 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 70.9 secs av.it.: 4.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.647E-03 iter # 2 total cpu time : 71.4 secs av.it.: 5.0 thresh= 0.254E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.220E-02 iter # 3 total cpu time : 71.8 secs av.it.: 4.1 thresh= 0.469E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.455E-07 iter # 4 total cpu time : 72.3 secs av.it.: 6.1 thresh= 0.213E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.164E-08 iter # 5 total cpu time : 72.7 secs av.it.: 5.4 thresh= 0.405E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.740E-10 End of self-consistent calculation Convergence has been achieved Number of q in the star = 12 List of q in the star: 1 0.500000000 0.000000000 0.500000000 2 -0.500000000 0.000000000 0.500000000 3 -0.500000000 0.000000000 -0.500000000 4 0.500000000 0.000000000 -0.500000000 5 0.000000000 0.500000000 -0.500000000 6 -0.500000000 0.500000000 0.000000000 7 0.000000000 0.500000000 0.500000000 8 -0.500000000 -0.500000000 0.000000000 9 0.500000000 0.500000000 0.000000000 10 0.500000000 -0.500000000 0.000000000 11 0.000000000 -0.500000000 -0.500000000 12 0.000000000 -0.500000000 0.500000000 Diagonalizing the dynamical matrix q = ( 0.500000000 0.000000000 0.500000000 ) ************************************************************************** omega( 1) = 4.869309 [THz] = 162.423750 [cm-1] omega( 2) = 6.532230 [THz] = 217.893196 [cm-1] omega( 3) = 8.528767 [THz] = 284.490927 [cm-1] ************************************************************************** Mode symmetry, C_2v (mm2) point group: omega( 1 - 1) = 162.4 [cm-1] --> B_2 D_4 S_4 omega( 2 - 2) = 217.9 [cm-1] --> B_1 D_3 S_3 omega( 3 - 3) = 284.5 [cm-1] --> A_1 D_1 S_1 ************************************************************************** electron-phonon interaction ... Gaussian Broadening: 0.005 Ry, ngauss= 0 DOS = 1.338727 states/spin/Ry/Unit Cell at Ef= 8.321708 eV lambda( 1)= 0.0232 gamma= 0.70 GHz lambda( 2)= 0.0561 gamma= 3.06 GHz lambda( 3)= 1.3190 gamma= 122.65 GHz Gaussian Broadening: 0.010 Ry, ngauss= 0 DOS = 1.881758 states/spin/Ry/Unit Cell at Ef= 8.327073 eV lambda( 1)= 0.0650 gamma= 2.77 GHz lambda( 2)= 0.0805 gamma= 6.17 GHz lambda( 3)= 0.8785 gamma= 114.83 GHz Gaussian Broadening: 0.015 Ry, ngauss= 0 DOS = 2.123245 states/spin/Ry/Unit Cell at Ef= 8.328546 eV lambda( 1)= 0.0533 gamma= 2.56 GHz lambda( 2)= 0.1116 gamma= 9.65 GHz lambda( 3)= 0.5473 gamma= 80.72 GHz Gaussian Broadening: 0.020 Ry, ngauss= 0 DOS = 2.249757 states/spin/Ry/Unit Cell at Ef= 8.324245 eV lambda( 1)= 0.0427 gamma= 2.18 GHz lambda( 2)= 0.1250 gamma= 11.46 GHz lambda( 3)= 0.3880 gamma= 60.64 GHz Gaussian Broadening: 0.025 Ry, ngauss= 0 DOS = 2.329820 states/spin/Ry/Unit Cell at Ef= 8.317788 eV lambda( 1)= 0.0366 gamma= 1.93 GHz lambda( 2)= 0.1242 gamma= 11.79 GHz lambda( 3)= 0.3070 gamma= 49.68 GHz Gaussian Broadening: 0.030 Ry, ngauss= 0 DOS = 2.396042 states/spin/Ry/Unit Cell at Ef= 8.311222 eV lambda( 1)= 0.0339 gamma= 1.84 GHz lambda( 2)= 0.1231 gamma= 12.02 GHz lambda( 3)= 0.2649 gamma= 44.09 GHz Gaussian Broadening: 0.035 Ry, ngauss= 0 DOS = 2.455235 states/spin/Ry/Unit Cell at Ef= 8.305187 eV lambda( 1)= 0.0331 gamma= 1.84 GHz lambda( 2)= 0.1241 gamma= 12.41 GHz lambda( 3)= 0.2428 gamma= 41.40 GHz Gaussian Broadening: 0.040 Ry, ngauss= 0 DOS = 2.507879 states/spin/Ry/Unit Cell at Ef= 8.299881 eV lambda( 1)= 0.0331 gamma= 1.88 GHz lambda( 2)= 0.1260 gamma= 12.88 GHz lambda( 3)= 0.2304 gamma= 40.14 GHz Gaussian Broadening: 0.045 Ry, ngauss= 0 DOS = 2.552970 states/spin/Ry/Unit Cell at Ef= 8.295336 eV lambda( 1)= 0.0335 gamma= 1.94 GHz lambda( 2)= 0.1280 gamma= 13.32 GHz lambda( 3)= 0.2228 gamma= 39.50 GHz Gaussian Broadening: 0.050 Ry, ngauss= 0 DOS = 2.589584 states/spin/Ry/Unit Cell at Ef= 8.291478 eV lambda( 1)= 0.0341 gamma= 2.00 GHz lambda( 2)= 0.1297 gamma= 13.68 GHz lambda( 3)= 0.2174 gamma= 39.10 GHz Number of q in the star = 12 List of q in the star: 1 0.500000000 0.000000000 0.500000000 2 -0.500000000 0.000000000 0.500000000 3 -0.500000000 0.000000000 -0.500000000 4 0.500000000 0.000000000 -0.500000000 5 0.000000000 0.500000000 -0.500000000 6 -0.500000000 0.500000000 0.000000000 7 0.000000000 0.500000000 0.500000000 8 -0.500000000 -0.500000000 0.000000000 9 0.500000000 0.500000000 0.000000000 10 0.500000000 -0.500000000 0.000000000 11 0.000000000 -0.500000000 -0.500000000 12 0.000000000 -0.500000000 0.500000000 Calculation of q = 0.0000000 -1.0000000 0.0000000 Planes per process (thick) : nr3 = 15 npp = 15 ncplane = 225 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 15 121 869 15 121 869 61 331 bravais-lattice index = 2 lattice parameter (a_0) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 3.00 number of Kohn-Sham states= 6 kinetic-energy cutoff = 15.0000 Ry charge density cutoff = 60.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) 48 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 118 gaussian broad. (Ry)= 0.0500 ngauss = 1 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0000000 k( 3) = ( -0.1250000 0.1250000 -0.1250000), wk = 0.0312500 k( 4) = ( -0.1250000 -0.8750000 -0.1250000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 6) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0000000 k( 7) = ( -0.3750000 0.3750000 -0.3750000), wk = 0.0312500 k( 8) = ( -0.3750000 -0.6250000 -0.3750000), wk = 0.0000000 k( 9) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0156250 k( 10) = ( 0.5000000 -1.5000000 0.5000000), wk = 0.0000000 k( 11) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0078125 k( 12) = ( 0.0000000 -0.7500000 0.0000000), wk = 0.0000000 k( 13) = ( -0.1250000 0.3750000 -0.1250000), wk = 0.0312500 k( 14) = ( -0.1250000 -0.6250000 -0.1250000), wk = 0.0000000 k( 15) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0312500 k( 16) = ( -0.2500000 -0.5000000 -0.2500000), wk = 0.0000000 k( 17) = ( 0.6250000 -0.3750000 0.6250000), wk = 0.0312500 k( 18) = ( 0.6250000 -1.3750000 0.6250000), wk = 0.0000000 k( 19) = ( 0.5000000 -0.2500000 0.5000000), wk = 0.0312500 k( 20) = ( 0.5000000 -1.2500000 0.5000000), wk = 0.0000000 k( 21) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0312500 k( 22) = ( 0.3750000 -1.1250000 0.3750000), wk = 0.0000000 k( 23) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0156250 k( 24) = ( 0.2500000 -1.0000000 0.2500000), wk = 0.0000000 k( 25) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0078125 k( 26) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0000000 k( 27) = ( -0.1250000 0.6250000 -0.1250000), wk = 0.0312500 k( 28) = ( -0.1250000 -0.3750000 -0.1250000), wk = 0.0000000 k( 29) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0312500 k( 30) = ( 0.7500000 -1.2500000 0.7500000), wk = 0.0000000 k( 31) = ( 0.6250000 -0.1250000 0.6250000), wk = 0.0312500 k( 32) = ( 0.6250000 -1.1250000 0.6250000), wk = 0.0000000 k( 33) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0156250 k( 34) = ( 0.5000000 -1.0000000 0.5000000), wk = 0.0000000 k( 35) = ( 0.0000000 0.7500000 0.0000000), wk = 0.0078125 k( 36) = ( 0.0000000 -0.2500000 0.0000000), wk = 0.0000000 k( 37) = ( 0.8750000 -0.1250000 0.8750000), wk = 0.0312500 k( 38) = ( 0.8750000 -1.1250000 0.8750000), wk = 0.0000000 k( 39) = ( 0.7500000 0.0000000 0.7500000), wk = 0.0156250 k( 40) = ( 0.7500000 -1.0000000 0.7500000), wk = 0.0000000 k( 41) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0039062 k( 42) = ( 0.0000000 -2.0000000 0.0000000), wk = 0.0000000 k( 43) = ( -0.2500000 0.5000000 0.0000000), wk = 0.0312500 k( 44) = ( -0.2500000 -0.5000000 0.0000000), wk = 0.0000000 k( 45) = ( 0.6250000 -0.3750000 0.8750000), wk = 0.0625000 k( 46) = ( 0.6250000 -1.3750000 0.8750000), wk = 0.0000000 k( 47) = ( 0.5000000 -0.2500000 0.7500000), wk = 0.0625000 k( 48) = ( 0.5000000 -1.2500000 0.7500000), wk = 0.0000000 k( 49) = ( 0.7500000 -0.2500000 1.0000000), wk = 0.0312500 k( 50) = ( 0.7500000 -1.2500000 1.0000000), wk = 0.0000000 k( 51) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0625000 k( 52) = ( 0.6250000 -1.1250000 0.8750000), wk = 0.0000000 k( 53) = ( 0.5000000 0.0000000 0.7500000), wk = 0.0312500 k( 54) = ( 0.5000000 -1.0000000 0.7500000), wk = 0.0000000 k( 55) = ( -0.2500000 -1.0000000 0.0000000), wk = 0.0156250 k( 56) = ( -0.2500000 -2.0000000 0.0000000), wk = 0.0000000 k( 57) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.0156250 k( 58) = ( -0.5000000 -2.0000000 0.0000000), wk = 0.0000000 k( 59) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0156250 k( 60) = ( 0.2500000 -1.0000000 0.0000000), wk = 0.0000000 k( 61) = ( 0.3750000 -0.1250000 -0.1250000), wk = 0.0625000 k( 62) = ( 0.3750000 -1.1250000 -0.1250000), wk = 0.0000000 k( 63) = ( 0.5000000 -0.2500000 -0.2500000), wk = 0.0625000 k( 64) = ( 0.5000000 -1.2500000 -0.2500000), wk = 0.0000000 k( 65) = ( -0.3750000 0.6250000 0.6250000), wk = 0.0625000 k( 66) = ( -0.3750000 -0.3750000 0.6250000), wk = 0.0000000 k( 67) = ( -0.2500000 0.5000000 0.5000000), wk = 0.0625000 k( 68) = ( -0.2500000 -0.5000000 0.5000000), wk = 0.0000000 k( 69) = ( -0.1250000 0.3750000 0.3750000), wk = 0.0625000 k( 70) = ( -0.1250000 -0.6250000 0.3750000), wk = 0.0000000 k( 71) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k( 72) = ( 0.0000000 -0.7500000 0.2500000), wk = 0.0000000 k( 73) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0156250 k( 74) = ( 0.5000000 -1.0000000 0.0000000), wk = 0.0000000 k( 75) = ( 0.6250000 -0.1250000 -0.1250000), wk = 0.0625000 k( 76) = ( 0.6250000 -1.1250000 -0.1250000), wk = 0.0000000 k( 77) = ( -0.2500000 0.7500000 0.7500000), wk = 0.0625000 k( 78) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.0000000 k( 79) = ( -0.1250000 0.6250000 0.6250000), wk = 0.0625000 k( 80) = ( -0.1250000 -0.3750000 0.6250000), wk = 0.0000000 k( 81) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0312500 k( 82) = ( 0.0000000 -0.5000000 0.5000000), wk = 0.0000000 k( 83) = ( 0.7500000 0.0000000 0.0000000), wk = 0.0156250 k( 84) = ( 0.7500000 -1.0000000 0.0000000), wk = 0.0000000 k( 85) = ( -0.1250000 0.8750000 0.8750000), wk = 0.0625000 k( 86) = ( -0.1250000 -0.1250000 0.8750000), wk = 0.0000000 k( 87) = ( 0.0000000 0.7500000 0.7500000), wk = 0.0312500 k( 88) = ( 0.0000000 -0.2500000 0.7500000), wk = 0.0000000 k( 89) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0078125 k( 90) = ( -1.0000000 -1.0000000 0.0000000), wk = 0.0000000 k( 91) = ( 0.5000000 0.0000000 -0.2500000), wk = 0.0312500 k( 92) = ( 0.5000000 -1.0000000 -0.2500000), wk = 0.0000000 k( 93) = ( 0.5000000 -0.2500000 0.0000000), wk = 0.0312500 k( 94) = ( 0.5000000 -1.2500000 0.0000000), wk = 0.0000000 k( 95) = ( -0.3750000 0.8750000 0.6250000), wk = 0.0625000 k( 96) = ( -0.3750000 -0.1250000 0.6250000), wk = 0.0000000 k( 97) = ( -0.3750000 0.6250000 -0.8750000), wk = 0.0625000 k( 98) = ( -0.3750000 -0.3750000 -0.8750000), wk = 0.0000000 k( 99) = ( -0.2500000 0.5000000 -0.7500000), wk = 0.0312500 k( 100) = ( -0.2500000 -0.5000000 -0.7500000), wk = 0.0000000 k( 101) = ( -0.2500000 1.0000000 0.7500000), wk = 0.0312500 k( 102) = ( -0.2500000 0.0000000 0.7500000), wk = 0.0000000 k( 103) = ( -0.2500000 0.7500000 -1.0000000), wk = 0.0312500 k( 104) = ( -0.2500000 -0.2500000 -1.0000000), wk = 0.0000000 k( 105) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0625000 k( 106) = ( -0.1250000 -0.1250000 0.6250000), wk = 0.0000000 k( 107) = ( -0.1250000 0.6250000 -0.8750000), wk = 0.0625000 k( 108) = ( -0.1250000 -0.3750000 -0.8750000), wk = 0.0000000 k( 109) = ( 0.0000000 0.7500000 0.5000000), wk = 0.0312500 k( 110) = ( 0.0000000 -0.2500000 0.5000000), wk = 0.0000000 k( 111) = ( 0.0000000 0.5000000 -0.7500000), wk = 0.0312500 k( 112) = ( 0.0000000 -0.5000000 -0.7500000), wk = 0.0000000 k( 113) = ( -1.0000000 0.0000000 -0.2500000), wk = 0.0156250 k( 114) = ( -1.0000000 -1.0000000 -0.2500000), wk = 0.0000000 k( 115) = ( -1.0000000 -0.2500000 0.0000000), wk = 0.0156250 k( 116) = ( -1.0000000 -1.2500000 0.0000000), wk = 0.0000000 k( 117) = ( -1.0000000 -0.5000000 0.0000000), wk = 0.0078125 k( 118) = ( -1.0000000 -1.5000000 0.0000000), wk = 0.0000000 G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 113, 6) NL pseudopotentials 0.01 Mb ( 113, 4) Each V/rho on FFT grid 0.05 Mb ( 3375) Each G-vector array 0.01 Mb ( 869) G-vector shells 0.00 Mb ( 31) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 113, 24) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.00 Mb ( 4, 6) The potential is recalculated from file : /home/dalcorso/tmp/_phal.save/charge-density.dat Starting wfc are 9 atomic wfcs total cpu time spent up to now is 75.40 secs per-process dynamical memory: 7.7 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 3.33E-10, avg # of iterations = 9.8 total cpu time spent up to now is 77.06 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): -3.1903 21.1794 21.1794 21.1794 22.5563 22.5563 k = 0.0000-1.0000 0.0000 ( 108 PWs) bands (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k =-0.1250 0.1250-0.1250 ( 107 PWs) bands (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k =-0.1250-0.8750-0.1250 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.2500 0.2500-0.2500 ( 104 PWs) bands (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k =-0.2500-0.7500-0.2500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.3750 0.3750-0.3750 ( 99 PWs) bands (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k =-0.3750-0.6250-0.3750 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.5000-0.5000 0.5000 ( 108 PWs) bands (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k = 0.5000-1.5000 0.5000 ( 108 PWs) bands (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k = 0.0000 0.2500 0.0000 ( 109 PWs) bands (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.0000-0.7500 0.0000 ( 104 PWs) bands (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k =-0.1250 0.3750-0.1250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.1250-0.6250-0.1250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.2500 0.5000-0.2500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k =-0.2500-0.5000-0.2500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.6250-0.3750 0.6250 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.6250-1.3750 0.6250 ( 99 PWs) bands (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.5000-0.2500 0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.5000-1.2500 0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.3750-0.1250 0.3750 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.3750-1.1250 0.3750 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.2500 0.0000 0.2500 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.2500-1.0000 0.2500 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.0000 0.5000 0.0000 ( 101 PWs) bands (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.0000-0.5000 0.0000 ( 101 PWs) bands (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k =-0.1250 0.6250-0.1250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.1250-0.3750-0.1250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.7500-0.2500 0.7500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.7500-1.2500 0.7500 ( 104 PWs) bands (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 0.6250-0.1250 0.6250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.6250-1.1250 0.6250 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.5000 0.0000 0.5000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.5000-1.0000 0.5000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.0000 0.7500 0.0000 ( 104 PWs) bands (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k = 0.0000-0.2500 0.0000 ( 109 PWs) bands (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.8750-0.1250 0.8750 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.8750-1.1250 0.8750 ( 107 PWs) bands (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.7500 0.0000 0.7500 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.7500-1.0000 0.7500 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.0000-1.0000 0.0000 ( 108 PWs) bands (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k = 0.0000-2.0000 0.0000 ( 113 PWs) bands (ev): -3.1903 21.1794 21.1794 21.1794 22.5563 22.5563 k =-0.2500 0.5000 0.0000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.2500-0.5000 0.0000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.6250-0.3750 0.8750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.6250-1.3750 0.8750 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.5000-0.2500 0.7500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.5000-1.2500 0.7500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.7500-0.2500 1.0000 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.7500-1.2500 1.0000 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.6250-0.1250 0.8750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.6250-1.1250 0.8750 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.5000 0.0000 0.7500 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.5000-1.0000 0.7500 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.2500-1.0000 0.0000 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.2500-2.0000 0.0000 ( 109 PWs) bands (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k =-0.5000-1.0000 0.0000 ( 108 PWs) bands (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k =-0.5000-2.0000 0.0000 ( 101 PWs) bands (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.2500 0.0000 0.0000 ( 109 PWs) bands (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.2500-1.0000 0.0000 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k = 0.3750-0.1250-0.1250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.3750-1.1250-0.1250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.5000-0.2500-0.2500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.5000-1.2500-0.2500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.3750 0.6250 0.6250 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.3750-0.3750 0.6250 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.2500 0.5000 0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.2500-0.5000 0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.1250 0.3750 0.3750 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.1250-0.6250 0.3750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.0000 0.2500 0.2500 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.0000-0.7500 0.2500 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.5000 0.0000 0.0000 ( 101 PWs) bands (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.5000-1.0000 0.0000 ( 108 PWs) bands (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k = 0.6250-0.1250-0.1250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.6250-1.1250-0.1250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.2500 0.7500 0.7500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.2500-0.2500 0.7500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.1250 0.6250 0.6250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.1250-0.3750 0.6250 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.0000 0.5000 0.5000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.0000-0.5000 0.5000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.7500 0.0000 0.0000 ( 104 PWs) bands (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k = 0.7500-1.0000 0.0000 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.1250 0.8750 0.8750 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.1250-0.1250 0.8750 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.0000 0.7500 0.7500 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.0000-0.2500 0.7500 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-1.0000 0.0000 0.0000 ( 108 PWs) bands (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k =-1.0000-1.0000 0.0000 ( 108 PWs) bands (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k = 0.5000 0.0000-0.2500 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.5000-1.0000-0.2500 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.5000-0.2500 0.0000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.5000-1.2500 0.0000 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.3750 0.8750 0.6250 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.3750-0.1250 0.6250 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.3750 0.6250-0.8750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.3750-0.3750-0.8750 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.2500 0.5000-0.7500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.2500-0.5000-0.7500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.2500 1.0000 0.7500 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.2500 0.0000 0.7500 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.2500 0.7500-1.0000 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.2500-0.2500-1.0000 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k =-0.1250 0.8750 0.6250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.1250-0.1250 0.6250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.1250 0.6250-0.8750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.1250-0.3750-0.8750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.0000 0.7500 0.5000 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.0000-0.2500 0.5000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.0000 0.5000-0.7500 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.0000-0.5000-0.7500 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-1.0000 0.0000-0.2500 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-1.0000-1.0000-0.2500 ( 104 PWs) bands (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k =-1.0000-0.2500 0.0000 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-1.0000-1.2500 0.0000 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-1.0000-0.5000 0.0000 ( 108 PWs) bands (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k =-1.0000-1.5000 0.0000 ( 108 PWs) bands (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 the Fermi energy is 8.1818 ev Writing output data file al.save bravais-lattice index = 2 lattice parameter (a_0) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 15.0000 Ry charge density cut-off = 60.0000 Ry convergence threshold = 1.0E-10 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.0000000 -1.0000000 0.0000000 ) 17 Sym.Ops. (with q -> -q+G ) G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 118 gaussian broad. (Ry)= 0.0500 ngauss = 1 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 2 irreducible representations Representation 1 1 modes -A_2u X_4' M_4' To be done Representation 2 2 modes -E_u X_5' M_5' To be done PHONON : 1m18.06s CPU time, 1m27.34s wall time Alpha used in Ewald sum = 0.7000 Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 78.3 secs av.it.: 3.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.683E-04 iter # 2 total cpu time : 78.4 secs av.it.: 5.1 thresh= 0.827E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.258E-04 iter # 3 total cpu time : 78.6 secs av.it.: 4.9 thresh= 0.508E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.509E-08 iter # 4 total cpu time : 78.8 secs av.it.: 5.2 thresh= 0.713E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.251E-10 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 79.2 secs av.it.: 3.5 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.318E-06 iter # 2 total cpu time : 79.5 secs av.it.: 6.1 thresh= 0.564E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.450E-08 iter # 3 total cpu time : 79.9 secs av.it.: 5.7 thresh= 0.671E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.421E-09 iter # 4 total cpu time : 80.2 secs av.it.: 5.4 thresh= 0.205E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.174E-13 End of self-consistent calculation Convergence has been achieved Number of q in the star = 3 List of q in the star: 1 0.000000000 -1.000000000 0.000000000 2 -1.000000000 0.000000000 0.000000000 3 0.000000000 0.000000000 -1.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 -1.000000000 0.000000000 ) ************************************************************************** omega( 1) = 6.051711 [THz] = 201.864706 [cm-1] omega( 2) = 6.051711 [THz] = 201.864706 [cm-1] omega( 3) = 9.997301 [THz] = 333.476273 [cm-1] ************************************************************************** Mode symmetry, D_4h(4/mmm) point group: omega( 1 - 2) = 201.9 [cm-1] --> E_u X_5' M_5' omega( 3 - 3) = 333.5 [cm-1] --> A_2u X_4' M_4' ************************************************************************** electron-phonon interaction ... Gaussian Broadening: 0.005 Ry, ngauss= 0 DOS = 1.338727 states/spin/Ry/Unit Cell at Ef= 8.321708 eV lambda( 1)= 0.0244 gamma= 1.14 GHz lambda( 2)= 0.0244 gamma= 1.14 GHz lambda( 3)= 0.0002 gamma= 0.02 GHz Gaussian Broadening: 0.010 Ry, ngauss= 0 DOS = 1.881758 states/spin/Ry/Unit Cell at Ef= 8.327073 eV lambda( 1)= 0.1836 gamma= 12.08 GHz lambda( 2)= 0.1853 gamma= 12.20 GHz lambda( 3)= 0.0892 gamma= 16.03 GHz Gaussian Broadening: 0.015 Ry, ngauss= 0 DOS = 2.123245 states/spin/Ry/Unit Cell at Ef= 8.328546 eV lambda( 1)= 0.1680 gamma= 12.47 GHz lambda( 2)= 0.1785 gamma= 13.26 GHz lambda( 3)= 0.1833 gamma= 37.15 GHz Gaussian Broadening: 0.020 Ry, ngauss= 0 DOS = 2.249757 states/spin/Ry/Unit Cell at Ef= 8.324245 eV lambda( 1)= 0.1442 gamma= 11.34 GHz lambda( 2)= 0.1607 gamma= 12.64 GHz lambda( 3)= 0.1975 gamma= 42.41 GHz Gaussian Broadening: 0.025 Ry, ngauss= 0 DOS = 2.329820 states/spin/Ry/Unit Cell at Ef= 8.317788 eV lambda( 1)= 0.1309 gamma= 10.66 GHz lambda( 2)= 0.1491 gamma= 12.15 GHz lambda( 3)= 0.1815 gamma= 40.37 GHz Gaussian Broadening: 0.030 Ry, ngauss= 0 DOS = 2.396042 states/spin/Ry/Unit Cell at Ef= 8.311222 eV lambda( 1)= 0.1226 gamma= 10.27 GHz lambda( 2)= 0.1405 gamma= 11.77 GHz lambda( 3)= 0.1628 gamma= 37.22 GHz Gaussian Broadening: 0.035 Ry, ngauss= 0 DOS = 2.455235 states/spin/Ry/Unit Cell at Ef= 8.305187 eV lambda( 1)= 0.1167 gamma= 10.02 GHz lambda( 2)= 0.1335 gamma= 11.46 GHz lambda( 3)= 0.1500 gamma= 35.14 GHz Gaussian Broadening: 0.040 Ry, ngauss= 0 DOS = 2.507879 states/spin/Ry/Unit Cell at Ef= 8.299881 eV lambda( 1)= 0.1122 gamma= 9.84 GHz lambda( 2)= 0.1281 gamma= 11.23 GHz lambda( 3)= 0.1433 gamma= 34.29 GHz Gaussian Broadening: 0.045 Ry, ngauss= 0 DOS = 2.552970 states/spin/Ry/Unit Cell at Ef= 8.295336 eV lambda( 1)= 0.1091 gamma= 9.74 GHz lambda( 2)= 0.1241 gamma= 11.08 GHz lambda( 3)= 0.1405 gamma= 34.24 GHz Gaussian Broadening: 0.050 Ry, ngauss= 0 DOS = 2.589584 states/spin/Ry/Unit Cell at Ef= 8.291478 eV lambda( 1)= 0.1070 gamma= 9.69 GHz lambda( 2)= 0.1213 gamma= 10.99 GHz lambda( 3)= 0.1399 gamma= 34.56 GHz Number of q in the star = 3 List of q in the star: 1 0.000000000 -1.000000000 0.000000000 2 -1.000000000 0.000000000 0.000000000 3 0.000000000 0.000000000 -1.000000000 Calculation of q = -0.5000000 -1.0000000 0.0000000 Planes per process (thick) : nr3 = 15 npp = 15 ncplane = 225 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 15 121 869 15 121 869 61 331 bravais-lattice index = 2 lattice parameter (a_0) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 3.00 number of Kohn-Sham states= 6 kinetic-energy cutoff = 15.0000 Ry charge density cutoff = 60.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) 48 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 174 gaussian broad. (Ry)= 0.0500 ngauss = 1 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.0000000 k( 3) = ( -0.1250000 0.1250000 -0.1250000), wk = 0.0312500 k( 4) = ( -0.6250000 -0.8750000 -0.1250000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 6) = ( -0.7500000 -0.7500000 -0.2500000), wk = 0.0000000 k( 7) = ( -0.3750000 0.3750000 -0.3750000), wk = 0.0312500 k( 8) = ( -0.8750000 -0.6250000 -0.3750000), wk = 0.0000000 k( 9) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0156250 k( 10) = ( 0.0000000 -1.5000000 0.5000000), wk = 0.0000000 k( 11) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0156250 k( 12) = ( -0.5000000 -0.7500000 0.0000000), wk = 0.0000000 k( 13) = ( -0.1250000 0.3750000 -0.1250000), wk = 0.0312500 k( 14) = ( -0.6250000 -0.6250000 -0.1250000), wk = 0.0000000 k( 15) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0312500 k( 16) = ( -0.7500000 -0.5000000 -0.2500000), wk = 0.0000000 k( 17) = ( 0.6250000 -0.3750000 0.6250000), wk = 0.0312500 k( 18) = ( 0.1250000 -1.3750000 0.6250000), wk = 0.0000000 k( 19) = ( 0.5000000 -0.2500000 0.5000000), wk = 0.0312500 k( 20) = ( 0.0000000 -1.2500000 0.5000000), wk = 0.0000000 k( 21) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0312500 k( 22) = ( -0.1250000 -1.1250000 0.3750000), wk = 0.0000000 k( 23) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0156250 k( 24) = ( -0.2500000 -1.0000000 0.2500000), wk = 0.0000000 k( 25) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0156250 k( 26) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0000000 k( 27) = ( -0.1250000 0.6250000 -0.1250000), wk = 0.0312500 k( 28) = ( -0.6250000 -0.3750000 -0.1250000), wk = 0.0000000 k( 29) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0312500 k( 30) = ( 0.2500000 -1.2500000 0.7500000), wk = 0.0000000 k( 31) = ( 0.6250000 -0.1250000 0.6250000), wk = 0.0312500 k( 32) = ( 0.1250000 -1.1250000 0.6250000), wk = 0.0000000 k( 33) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0156250 k( 34) = ( 0.0000000 -1.0000000 0.5000000), wk = 0.0000000 k( 35) = ( 0.0000000 0.7500000 0.0000000), wk = 0.0156250 k( 36) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0000000 k( 37) = ( 0.8750000 -0.1250000 0.8750000), wk = 0.0312500 k( 38) = ( 0.3750000 -1.1250000 0.8750000), wk = 0.0000000 k( 39) = ( 0.7500000 0.0000000 0.7500000), wk = 0.0156250 k( 40) = ( 0.2500000 -1.0000000 0.7500000), wk = 0.0000000 k( 41) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0078125 k( 42) = ( -0.5000000 -2.0000000 0.0000000), wk = 0.0000000 k( 43) = ( -0.2500000 0.5000000 0.0000000), wk = 0.0156250 k( 44) = ( -0.7500000 -0.5000000 0.0000000), wk = 0.0000000 k( 45) = ( 0.6250000 -0.3750000 0.8750000), wk = 0.0312500 k( 46) = ( 0.1250000 -1.3750000 0.8750000), wk = 0.0000000 k( 47) = ( 0.5000000 -0.2500000 0.7500000), wk = 0.0156250 k( 48) = ( 0.0000000 -1.2500000 0.7500000), wk = 0.0000000 k( 49) = ( 0.7500000 -0.2500000 1.0000000), wk = 0.0156250 k( 50) = ( 0.2500000 -1.2500000 1.0000000), wk = 0.0000000 k( 51) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0312500 k( 52) = ( 0.1250000 -1.1250000 0.8750000), wk = 0.0000000 k( 53) = ( 0.5000000 0.0000000 0.7500000), wk = 0.0156250 k( 54) = ( 0.0000000 -1.0000000 0.7500000), wk = 0.0000000 k( 55) = ( -0.2500000 -1.0000000 0.0000000), wk = 0.0078125 k( 56) = ( -0.7500000 -2.0000000 0.0000000), wk = 0.0000000 k( 57) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.0039062 k( 58) = ( -1.0000000 -2.0000000 0.0000000), wk = 0.0000000 k( 59) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0078125 k( 60) = ( -0.2500000 -1.0000000 0.0000000), wk = 0.0000000 k( 61) = ( 0.1250000 -0.3750000 0.1250000), wk = 0.0312500 k( 62) = ( -0.3750000 -1.3750000 0.1250000), wk = 0.0000000 k( 63) = ( 0.3750000 -0.1250000 -0.1250000), wk = 0.0312500 k( 64) = ( -0.1250000 -1.1250000 -0.1250000), wk = 0.0000000 k( 65) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k( 66) = ( -0.2500000 -1.5000000 0.2500000), wk = 0.0000000 k( 67) = ( 0.5000000 -0.2500000 -0.2500000), wk = 0.0312500 k( 68) = ( 0.0000000 -1.2500000 -0.2500000), wk = 0.0000000 k( 69) = ( -0.6250000 0.3750000 -0.6250000), wk = 0.0312500 k( 70) = ( -1.1250000 -0.6250000 -0.6250000), wk = 0.0000000 k( 71) = ( -0.3750000 0.6250000 0.6250000), wk = 0.0312500 k( 72) = ( -0.8750000 -0.3750000 0.6250000), wk = 0.0000000 k( 73) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 74) = ( -1.0000000 -0.7500000 -0.5000000), wk = 0.0000000 k( 75) = ( -0.2500000 0.5000000 0.5000000), wk = 0.0312500 k( 76) = ( -0.7500000 -0.5000000 0.5000000), wk = 0.0000000 k( 77) = ( -0.3750000 0.1250000 -0.3750000), wk = 0.0312500 k( 78) = ( -0.8750000 -0.8750000 -0.3750000), wk = 0.0000000 k( 79) = ( -0.1250000 0.3750000 0.3750000), wk = 0.0312500 k( 80) = ( -0.6250000 -0.6250000 0.3750000), wk = 0.0000000 k( 81) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k( 82) = ( -0.7500000 -1.0000000 -0.2500000), wk = 0.0000000 k( 83) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0156250 k( 84) = ( -0.5000000 -0.7500000 0.2500000), wk = 0.0000000 k( 85) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0078125 k( 86) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0000000 k( 87) = ( 0.1250000 -0.6250000 0.1250000), wk = 0.0312500 k( 88) = ( -0.3750000 -1.6250000 0.1250000), wk = 0.0000000 k( 89) = ( 0.6250000 -0.1250000 -0.1250000), wk = 0.0312500 k( 90) = ( 0.1250000 -1.1250000 -0.1250000), wk = 0.0000000 k( 91) = ( -0.7500000 0.2500000 -0.7500000), wk = 0.0312500 k( 92) = ( -1.2500000 -0.7500000 -0.7500000), wk = 0.0000000 k( 93) = ( -0.2500000 0.7500000 0.7500000), wk = 0.0312500 k( 94) = ( -0.7500000 -0.2500000 0.7500000), wk = 0.0000000 k( 95) = ( -0.6250000 0.1250000 -0.6250000), wk = 0.0312500 k( 96) = ( -1.1250000 -0.8750000 -0.6250000), wk = 0.0000000 k( 97) = ( -0.1250000 0.6250000 0.6250000), wk = 0.0312500 k( 98) = ( -0.6250000 -0.3750000 0.6250000), wk = 0.0000000 k( 99) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 100) = ( -1.0000000 -1.0000000 -0.5000000), wk = 0.0000000 k( 101) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0156250 k( 102) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.0000000 k( 103) = ( 0.7500000 0.0000000 0.0000000), wk = 0.0078125 k( 104) = ( 0.2500000 -1.0000000 0.0000000), wk = 0.0000000 k( 105) = ( -0.8750000 0.1250000 -0.8750000), wk = 0.0312500 k( 106) = ( -1.3750000 -0.8750000 -0.8750000), wk = 0.0000000 k( 107) = ( -0.1250000 0.8750000 0.8750000), wk = 0.0312500 k( 108) = ( -0.6250000 -0.1250000 0.8750000), wk = 0.0000000 k( 109) = ( -0.7500000 0.0000000 -0.7500000), wk = 0.0156250 k( 110) = ( -1.2500000 -1.0000000 -0.7500000), wk = 0.0000000 k( 111) = ( 0.0000000 0.7500000 0.7500000), wk = 0.0156250 k( 112) = ( -0.5000000 -0.2500000 0.7500000), wk = 0.0000000 k( 113) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 114) = ( -1.5000000 -1.0000000 0.0000000), wk = 0.0000000 k( 115) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k( 116) = ( -0.2500000 -1.5000000 0.0000000), wk = 0.0000000 k( 117) = ( 0.0000000 -0.5000000 -0.2500000), wk = 0.0312500 k( 118) = ( -0.5000000 -1.5000000 -0.2500000), wk = 0.0000000 k( 119) = ( 0.5000000 0.0000000 -0.2500000), wk = 0.0156250 k( 120) = ( 0.0000000 -1.0000000 -0.2500000), wk = 0.0000000 k( 121) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0156250 k( 122) = ( -1.0000000 -1.0000000 0.2500000), wk = 0.0000000 k( 123) = ( -0.6250000 0.3750000 -0.8750000), wk = 0.0312500 k( 124) = ( -1.1250000 -0.6250000 -0.8750000), wk = 0.0000000 k( 125) = ( 0.8750000 0.3750000 0.6250000), wk = 0.0312500 k( 126) = ( 0.3750000 -0.6250000 0.6250000), wk = 0.0000000 k( 127) = ( -0.8750000 0.3750000 0.6250000), wk = 0.0312500 k( 128) = ( -1.3750000 -0.6250000 0.6250000), wk = 0.0000000 k( 129) = ( -0.3750000 0.8750000 0.6250000), wk = 0.0312500 k( 130) = ( -0.8750000 -0.1250000 0.6250000), wk = 0.0000000 k( 131) = ( 0.3750000 0.8750000 -0.6250000), wk = 0.0312500 k( 132) = ( -0.1250000 -0.1250000 -0.6250000), wk = 0.0000000 k( 133) = ( -0.5000000 0.2500000 -0.7500000), wk = 0.0156250 k( 134) = ( -1.0000000 -0.7500000 -0.7500000), wk = 0.0000000 k( 135) = ( 0.7500000 0.2500000 0.5000000), wk = 0.0312500 k( 136) = ( 0.2500000 -0.7500000 0.5000000), wk = 0.0000000 k( 137) = ( -0.7500000 0.2500000 0.5000000), wk = 0.0312500 k( 138) = ( -1.2500000 -0.7500000 0.5000000), wk = 0.0000000 k( 139) = ( -0.7500000 0.2500000 -1.0000000), wk = 0.0156250 k( 140) = ( -1.2500000 -0.7500000 -1.0000000), wk = 0.0000000 k( 141) = ( 1.0000000 0.2500000 0.7500000), wk = 0.0312500 k( 142) = ( 0.5000000 -0.7500000 0.7500000), wk = 0.0000000 k( 143) = ( -0.2500000 1.0000000 0.7500000), wk = 0.0156250 k( 144) = ( -0.7500000 0.0000000 0.7500000), wk = 0.0000000 k( 145) = ( 0.2500000 1.0000000 -0.7500000), wk = 0.0156250 k( 146) = ( -0.2500000 0.0000000 -0.7500000), wk = 0.0000000 k( 147) = ( -0.6250000 0.1250000 -0.8750000), wk = 0.0312500 k( 148) = ( -1.1250000 -0.8750000 -0.8750000), wk = 0.0000000 k( 149) = ( 0.8750000 0.1250000 0.6250000), wk = 0.0312500 k( 150) = ( 0.3750000 -0.8750000 0.6250000), wk = 0.0000000 k( 151) = ( -0.8750000 0.1250000 0.6250000), wk = 0.0312500 k( 152) = ( -1.3750000 -0.8750000 0.6250000), wk = 0.0000000 k( 153) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0312500 k( 154) = ( -0.6250000 -0.1250000 0.6250000), wk = 0.0000000 k( 155) = ( 0.1250000 0.8750000 -0.6250000), wk = 0.0312500 k( 156) = ( -0.3750000 -0.1250000 -0.6250000), wk = 0.0000000 k( 157) = ( -0.5000000 0.0000000 -0.7500000), wk = 0.0156250 k( 158) = ( -1.0000000 -1.0000000 -0.7500000), wk = 0.0000000 k( 159) = ( 0.7500000 0.0000000 0.5000000), wk = 0.0156250 k( 160) = ( 0.2500000 -1.0000000 0.5000000), wk = 0.0000000 k( 161) = ( -0.7500000 0.0000000 0.5000000), wk = 0.0156250 k( 162) = ( -1.2500000 -1.0000000 0.5000000), wk = 0.0000000 k( 163) = ( 0.0000000 0.7500000 0.5000000), wk = 0.0312500 k( 164) = ( -0.5000000 -0.2500000 0.5000000), wk = 0.0000000 k( 165) = ( 0.2500000 1.0000000 0.0000000), wk = 0.0078125 k( 166) = ( -0.2500000 0.0000000 0.0000000), wk = 0.0000000 k( 167) = ( 0.0000000 1.0000000 -0.2500000), wk = 0.0156250 k( 168) = ( -0.5000000 0.0000000 -0.2500000), wk = 0.0000000 k( 169) = ( -1.0000000 0.0000000 -0.2500000), wk = 0.0156250 k( 170) = ( -1.5000000 -1.0000000 -0.2500000), wk = 0.0000000 k( 171) = ( 0.5000000 1.0000000 0.0000000), wk = 0.0039062 k( 172) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 173) = ( 0.0000000 1.0000000 -0.5000000), wk = 0.0156250 k( 174) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0000000 G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 113, 6) NL pseudopotentials 0.01 Mb ( 113, 4) Each V/rho on FFT grid 0.05 Mb ( 3375) Each G-vector array 0.01 Mb ( 869) G-vector shells 0.00 Mb ( 31) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 113, 24) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.00 Mb ( 4, 6) The potential is recalculated from file : /home/dalcorso/tmp/_phal.save/charge-density.dat Starting wfc are 9 atomic wfcs total cpu time spent up to now is 82.84 secs per-process dynamical memory: 7.7 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 3.33E-10, avg # of iterations = 10.1 total cpu time spent up to now is 85.34 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): -3.1903 21.1794 21.1794 21.1794 22.5563 22.5563 k =-0.5000-1.0000 0.0000 ( 108 PWs) bands (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k =-0.1250 0.1250-0.1250 ( 107 PWs) bands (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k =-0.6250-0.8750-0.1250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.2500 0.2500-0.2500 ( 104 PWs) bands (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k =-0.7500-0.7500-0.2500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.3750 0.3750-0.3750 ( 99 PWs) bands (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k =-0.8750-0.6250-0.3750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.5000-0.5000 0.5000 ( 108 PWs) bands (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k = 0.0000-1.5000 0.5000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.0000 0.2500 0.0000 ( 109 PWs) bands (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k =-0.5000-0.7500 0.0000 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.1250 0.3750-0.1250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.6250-0.6250-0.1250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.2500 0.5000-0.2500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k =-0.7500-0.5000-0.2500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.6250-0.3750 0.6250 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.1250-1.3750 0.6250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.5000-0.2500 0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.0000-1.2500 0.5000 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.3750-0.1250 0.3750 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.1250-1.1250 0.3750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.2500 0.0000 0.2500 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k =-0.2500-1.0000 0.2500 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.0000 0.5000 0.0000 ( 101 PWs) bands (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k =-0.5000-0.5000 0.0000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k =-0.1250 0.6250-0.1250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.6250-0.3750-0.1250 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.7500-0.2500 0.7500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.2500-1.2500 0.7500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.6250-0.1250 0.6250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.1250-1.1250 0.6250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.5000 0.0000 0.5000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.0000-1.0000 0.5000 ( 108 PWs) bands (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k = 0.0000 0.7500 0.0000 ( 104 PWs) bands (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k =-0.5000-0.2500 0.0000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.8750-0.1250 0.8750 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.3750-1.1250 0.8750 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.7500 0.0000 0.7500 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.2500-1.0000 0.7500 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.0000-1.0000 0.0000 ( 108 PWs) bands (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k =-0.5000-2.0000 0.0000 ( 101 PWs) bands (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k =-0.2500 0.5000 0.0000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.7500-0.5000 0.0000 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.6250-0.3750 0.8750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.1250-1.3750 0.8750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.5000-0.2500 0.7500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.0000-1.2500 0.7500 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.7500-0.2500 1.0000 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.2500-1.2500 1.0000 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.6250-0.1250 0.8750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.1250-1.1250 0.8750 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.5000 0.0000 0.7500 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.0000-1.0000 0.7500 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.2500-1.0000 0.0000 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.7500-2.0000 0.0000 ( 104 PWs) bands (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k =-0.5000-1.0000 0.0000 ( 108 PWs) bands (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k =-1.0000-2.0000 0.0000 ( 108 PWs) bands (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k = 0.2500 0.0000 0.0000 ( 109 PWs) bands (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k =-0.2500-1.0000 0.0000 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k = 0.1250-0.3750 0.1250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.3750-1.3750 0.1250 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.3750-0.1250-0.1250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.1250-1.1250-0.1250 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.2500-0.5000 0.2500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k =-0.2500-1.5000 0.2500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.5000-0.2500-0.2500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.0000-1.2500-0.2500 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.6250 0.3750-0.6250 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-1.1250-0.6250-0.6250 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.3750 0.6250 0.6250 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.8750-0.3750 0.6250 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.5000 0.2500-0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-1.0000-0.7500-0.5000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.2500 0.5000 0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.7500-0.5000 0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.3750 0.1250-0.3750 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.8750-0.8750-0.3750 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.1250 0.3750 0.3750 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.6250-0.6250 0.3750 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.2500 0.0000-0.2500 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k =-0.7500-1.0000-0.2500 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.0000 0.2500 0.2500 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k =-0.5000-0.7500 0.2500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.5000 0.0000 0.0000 ( 101 PWs) bands (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.0000-1.0000 0.0000 ( 108 PWs) bands (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k = 0.1250-0.6250 0.1250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.3750-1.6250 0.1250 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.6250-0.1250-0.1250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.1250-1.1250-0.1250 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.7500 0.2500-0.7500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-1.2500-0.7500-0.7500 ( 104 PWs) bands (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k =-0.2500 0.7500 0.7500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.7500-0.2500 0.7500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.6250 0.1250-0.6250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-1.1250-0.8750-0.6250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.1250 0.6250 0.6250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.6250-0.3750 0.6250 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.5000 0.0000-0.5000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k =-1.0000-1.0000-0.5000 ( 101 PWs) bands (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.0000 0.5000 0.5000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k =-0.5000-0.5000 0.5000 ( 108 PWs) bands (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k = 0.7500 0.0000 0.0000 ( 104 PWs) bands (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k = 0.2500-1.0000 0.0000 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.8750 0.1250-0.8750 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-1.3750-0.8750-0.8750 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.1250 0.8750 0.8750 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.6250-0.1250 0.8750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.7500 0.0000-0.7500 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k =-1.2500-1.0000-0.7500 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.0000 0.7500 0.7500 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k =-0.5000-0.2500 0.7500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-1.0000 0.0000 0.0000 ( 108 PWs) bands (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k =-1.5000-1.0000 0.0000 ( 108 PWs) bands (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k = 0.2500-0.5000 0.0000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.2500-1.5000 0.0000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.0000-0.5000-0.2500 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.5000-1.5000-0.2500 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.5000 0.0000-0.2500 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.0000-1.0000-0.2500 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.5000 0.0000 0.2500 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-1.0000-1.0000 0.2500 ( 104 PWs) bands (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k =-0.6250 0.3750-0.8750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-1.1250-0.6250-0.8750 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.8750 0.3750 0.6250 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.3750-0.6250 0.6250 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.8750 0.3750 0.6250 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-1.3750-0.6250 0.6250 ( 99 PWs) bands (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k =-0.3750 0.8750 0.6250 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.8750-0.1250 0.6250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.3750 0.8750-0.6250 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.1250-0.1250-0.6250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.5000 0.2500-0.7500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-1.0000-0.7500-0.7500 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.7500 0.2500 0.5000 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.2500-0.7500 0.5000 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.7500 0.2500 0.5000 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-1.2500-0.7500 0.5000 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k =-0.7500 0.2500-1.0000 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-1.2500-0.7500-1.0000 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 1.0000 0.2500 0.7500 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.5000-0.7500 0.7500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k =-0.2500 1.0000 0.7500 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.7500 0.0000 0.7500 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.2500 1.0000-0.7500 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.2500 0.0000-0.7500 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.6250 0.1250-0.8750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-1.1250-0.8750-0.8750 ( 107 PWs) bands (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.8750 0.1250 0.6250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.3750-0.8750 0.6250 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.8750 0.1250 0.6250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-1.3750-0.8750 0.6250 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.1250 0.8750 0.6250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.6250-0.1250 0.6250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.1250 0.8750-0.6250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.3750-0.1250-0.6250 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.5000 0.0000-0.7500 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-1.0000-1.0000-0.7500 ( 109 PWs) bands (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.7500 0.0000 0.5000 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.2500-1.0000 0.5000 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.7500 0.0000 0.5000 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-1.2500-1.0000 0.5000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.0000 0.7500 0.5000 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.5000-0.2500 0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.2500 1.0000 0.0000 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.2500 0.0000 0.0000 ( 109 PWs) bands (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.0000 1.0000-0.2500 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.5000 0.0000-0.2500 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-1.0000 0.0000-0.2500 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-1.5000-1.0000-0.2500 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.5000 1.0000 0.0000 ( 108 PWs) bands (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): -3.1903 21.1794 21.1794 21.1794 22.5563 22.5563 k = 0.0000 1.0000-0.5000 ( 108 PWs) bands (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k =-0.5000 0.0000-0.5000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 the Fermi energy is 8.1818 ev Writing output data file al.save bravais-lattice index = 2 lattice parameter (a_0) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 15.0000 Ry charge density cut-off = 60.0000 Ry convergence threshold = 1.0E-10 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( -0.5000000 -1.0000000 0.0000000 ) 8 Sym.Ops. (no q -> -q+G ) G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 174 gaussian broad. (Ry)= 0.0500 ngauss = 1 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 2 irreducible representations Representation 1 2 modes -E X_5 W_3 To be done Representation 2 1 modes -B_2 X_3 W_2 To be done PHONON : 1m26.44s CPU time, 1m35.97s wall time Alpha used in Ewald sum = 0.7000 Representation # 1 modes # 1 2 Self-consistent Calculation iter # 1 total cpu time : 87.0 secs av.it.: 4.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.523E-05 iter # 2 total cpu time : 87.5 secs av.it.: 6.2 thresh= 0.229E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.102E-05 iter # 3 total cpu time : 88.1 secs av.it.: 6.0 thresh= 0.101E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.101E-08 iter # 4 total cpu time : 88.6 secs av.it.: 5.9 thresh= 0.318E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.492E-12 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 89.1 secs av.it.: 3.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.928E-05 iter # 2 total cpu time : 89.3 secs av.it.: 5.7 thresh= 0.305E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.136E-05 iter # 3 total cpu time : 89.6 secs av.it.: 5.5 thresh= 0.117E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.379E-08 iter # 4 total cpu time : 89.8 secs av.it.: 5.4 thresh= 0.615E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.654E-11 End of self-consistent calculation Convergence has been achieved Number of q in the star = 6 List of q in the star: 1 -0.500000000 -1.000000000 0.000000000 2 0.500000000 1.000000000 0.000000000 3 0.000000000 1.000000000 -0.500000000 4 0.000000000 1.000000000 0.500000000 5 -1.000000000 -0.500000000 0.000000000 6 0.000000000 -0.500000000 -1.000000000 Diagonalizing the dynamical matrix q = ( -0.500000000 -1.000000000 0.000000000 ) ************************************************************************** omega( 1) = 6.511902 [THz] = 217.215103 [cm-1] omega( 2) = 7.822997 [THz] = 260.948820 [cm-1] omega( 3) = 7.822997 [THz] = 260.948820 [cm-1] ************************************************************************** Mode symmetry, D_2d (-42m) point group: omega( 1 - 1) = 217.2 [cm-1] --> B_2 X_3 W_2 omega( 2 - 3) = 260.9 [cm-1] --> E X_5 W_3 ************************************************************************** electron-phonon interaction ... Gaussian Broadening: 0.005 Ry, ngauss= 0 DOS = 1.338727 states/spin/Ry/Unit Cell at Ef= 8.321708 eV lambda( 1)= 0.0002 gamma= 0.01 GHz lambda( 2)= 0.0004 gamma= 0.03 GHz lambda( 3)= 0.0004 gamma= 0.03 GHz Gaussian Broadening: 0.010 Ry, ngauss= 0 DOS = 1.881758 states/spin/Ry/Unit Cell at Ef= 8.327073 eV lambda( 1)= 0.0330 gamma= 2.52 GHz lambda( 2)= 0.0604 gamma= 6.65 GHz lambda( 3)= 0.0631 gamma= 6.94 GHz Gaussian Broadening: 0.015 Ry, ngauss= 0 DOS = 2.123245 states/spin/Ry/Unit Cell at Ef= 8.328546 eV lambda( 1)= 0.0683 gamma= 5.87 GHz lambda( 2)= 0.1030 gamma= 12.78 GHz lambda( 3)= 0.1070 gamma= 13.28 GHz Gaussian Broadening: 0.020 Ry, ngauss= 0 DOS = 2.249757 states/spin/Ry/Unit Cell at Ef= 8.324245 eV lambda( 1)= 0.0737 gamma= 6.71 GHz lambda( 2)= 0.1098 gamma= 14.44 GHz lambda( 3)= 0.1127 gamma= 14.82 GHz Gaussian Broadening: 0.025 Ry, ngauss= 0 DOS = 2.329820 states/spin/Ry/Unit Cell at Ef= 8.317788 eV lambda( 1)= 0.0715 gamma= 6.75 GHz lambda( 2)= 0.1119 gamma= 15.24 GHz lambda( 3)= 0.1134 gamma= 15.44 GHz Gaussian Broadening: 0.030 Ry, ngauss= 0 DOS = 2.396042 states/spin/Ry/Unit Cell at Ef= 8.311222 eV lambda( 1)= 0.0693 gamma= 6.73 GHz lambda( 2)= 0.1164 gamma= 16.30 GHz lambda( 3)= 0.1169 gamma= 16.38 GHz Gaussian Broadening: 0.035 Ry, ngauss= 0 DOS = 2.455235 states/spin/Ry/Unit Cell at Ef= 8.305187 eV lambda( 1)= 0.0686 gamma= 6.82 GHz lambda( 2)= 0.1236 gamma= 17.74 GHz lambda( 3)= 0.1235 gamma= 17.73 GHz Gaussian Broadening: 0.040 Ry, ngauss= 0 DOS = 2.507879 states/spin/Ry/Unit Cell at Ef= 8.299881 eV lambda( 1)= 0.0694 gamma= 7.05 GHz lambda( 2)= 0.1326 gamma= 19.43 GHz lambda( 3)= 0.1321 gamma= 19.36 GHz Gaussian Broadening: 0.045 Ry, ngauss= 0 DOS = 2.552970 states/spin/Ry/Unit Cell at Ef= 8.295336 eV lambda( 1)= 0.0713 gamma= 7.37 GHz lambda( 2)= 0.1419 gamma= 21.17 GHz lambda( 3)= 0.1412 gamma= 21.07 GHz Gaussian Broadening: 0.050 Ry, ngauss= 0 DOS = 2.589584 states/spin/Ry/Unit Cell at Ef= 8.291478 eV lambda( 1)= 0.0736 gamma= 7.72 GHz lambda( 2)= 0.1503 gamma= 22.75 GHz lambda( 3)= 0.1495 gamma= 22.63 GHz Number of q in the star = 6 List of q in the star: 1 -0.500000000 -1.000000000 0.000000000 2 0.500000000 1.000000000 0.000000000 3 0.000000000 1.000000000 -0.500000000 4 0.000000000 1.000000000 0.500000000 5 -1.000000000 -0.500000000 0.000000000 6 0.000000000 -0.500000000 -1.000000000 PWSCF : 92.40s CPU init_run : 0.20s CPU ( 7 calls, 0.028 s avg) electrons : 25.50s CPU ( 7 calls, 3.642 s avg) Called by init_run: wfcinit : 0.00s CPU ( 7 calls, 0.000 s avg) potinit : 0.01s CPU ( 7 calls, 0.002 s avg) Called by electrons: c_bands : 25.43s CPU ( 7 calls, 3.633 s avg) v_of_rho : 0.00s CPU ( 8 calls, 0.000 s avg) Called by c_bands: init_us_2 : 0.72s CPU ( 18440 calls, 0.000 s avg) cegterg : 21.99s CPU ( 1766 calls, 0.012 s avg) Called by *egterg: h_psi : 18.21s CPU ( 21748 calls, 0.001 s avg) g_psi : 0.50s CPU ( 18216 calls, 0.000 s avg) cdiaghg : 4.56s CPU ( 19982 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.39s CPU ( 90466 calls, 0.000 s avg) General routines calbec : 0.90s CPU ( 179277 calls, 0.000 s avg) cft3s : 45.23s CPU ( 586331 calls, 0.000 s avg) davcio : 0.21s CPU ( 68961 calls, 0.000 s avg) Parallel routines PHONON : 1m33.08s CPU time, 1m42.81s wall time INITIALIZATION: phq_setup : 0.05s CPU ( 8 calls, 0.006 s avg) phq_init : 0.15s CPU ( 8 calls, 0.019 s avg) phq_init : 0.15s CPU ( 8 calls, 0.019 s avg) init_vloc : 0.00s CPU ( 8 calls, 0.000 s avg) init_us_1 : 0.05s CPU ( 8 calls, 0.006 s avg) DYNAMICAL MATRIX: dynmat0 : 0.14s CPU ( 8 calls, 0.018 s avg) phqscf : 37.44s CPU ( 8 calls, 4.680 s avg) dynmatrix : 0.00s CPU ( 8 calls, 0.000 s avg) phqscf : 37.44s CPU ( 8 calls, 4.680 s avg) solve_linter : 37.08s CPU ( 17 calls, 2.181 s avg) drhodv : 0.29s CPU ( 17 calls, 0.017 s avg) dynmat0 : 0.14s CPU ( 8 calls, 0.018 s avg) dynmat_us : 0.13s CPU ( 8 calls, 0.017 s avg) d2ionq : 0.00s CPU ( 8 calls, 0.000 s avg) dynmat_us : 0.13s CPU ( 8 calls, 0.017 s avg) phqscf : 37.44s CPU ( 8 calls, 4.680 s avg) solve_linter : 37.08s CPU ( 17 calls, 2.181 s avg) solve_linter : 37.08s CPU ( 17 calls, 2.181 s avg) dvqpsi_us : 3.26s CPU ( 2736 calls, 0.001 s avg) ortho : 0.23s CPU ( 12040 calls, 0.000 s avg) cgsolve : 22.71s CPU ( 12040 calls, 0.002 s avg) incdrhoscf : 3.58s CPU ( 12040 calls, 0.000 s avg) vpsifft : 3.02s CPU ( 9304 calls, 0.000 s avg) dv_of_drho : 0.04s CPU ( 98 calls, 0.000 s avg) mix_pot : 0.02s CPU ( 74 calls, 0.000 s avg) ef_shift : 0.00s CPU ( 4 calls, 0.001 s avg) localdos : 0.01s CPU psymdvscf : 0.17s CPU ( 74 calls, 0.002 s avg) dvqpsi_us : 3.26s CPU ( 2736 calls, 0.001 s avg) dvqpsi_us_on : 0.12s CPU ( 2736 calls, 0.000 s avg) cgsolve : 22.71s CPU ( 12040 calls, 0.002 s avg) ch_psi : 22.32s CPU ( 68718 calls, 0.000 s avg) ch_psi : 22.32s CPU ( 68718 calls, 0.000 s avg) h_psiq : 21.29s CPU ( 68718 calls, 0.000 s avg) last : 0.74s CPU ( 68718 calls, 0.000 s avg) h_psiq : 21.29s CPU ( 68718 calls, 0.000 s avg) firstfft : 8.72s CPU ( 117070 calls, 0.000 s avg) secondfft : 10.49s CPU ( 117070 calls, 0.000 s avg) add_vuspsi : 0.39s CPU ( 90466 calls, 0.000 s avg) incdrhoscf : 3.58s CPU ( 12040 calls, 0.000 s avg) General routines calbec : 0.90s CPU ( 179277 calls, 0.000 s avg) cft3s : 45.23s CPU ( 586331 calls, 0.000 s avg) davcio : 0.21s CPU ( 68961 calls, 0.000 s avg) write_rec : 0.34s CPU ( 91 calls, 0.004 s avg) PHonon/examples/example03/reference/al.scf.fit.out0000644000700200004540000010615712053145632021323 0ustar marsamoscm Program PWSCF v.4.1a starts ... Today is 10Jul2009 at 18:45:12 Parallel version (MPI) Number of processors in use: 1 For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW Current dimensions of program pwscf are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Waiting for input... Subspace diagonalization in iterative solution of the eigenvalue problem: Too few procs for parallel algorithm we need at least 4 procs per pool a serial algorithm will be used Planes per process (thick) : nr3 = 15 npp = 15 ncplane = 225 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 15 121 869 15 121 869 55 229 bravais-lattice index = 2 lattice parameter (a_0) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 3.00 number of Kohn-Sham states= 6 kinetic-energy cutoff = 15.0000 Ry charge density cutoff = 60.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) 48 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 145 gaussian broad. (Ry)= 0.0500 ngauss = 1 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0004883 k( 2) = ( -0.0625000 0.0625000 -0.0625000), wk = 0.0039062 k( 3) = ( -0.1250000 0.1250000 -0.1250000), wk = 0.0039062 k( 4) = ( -0.1875000 0.1875000 -0.1875000), wk = 0.0039062 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0039062 k( 6) = ( -0.3125000 0.3125000 -0.3125000), wk = 0.0039062 k( 7) = ( -0.3750000 0.3750000 -0.3750000), wk = 0.0039062 k( 8) = ( -0.4375000 0.4375000 -0.4375000), wk = 0.0039062 k( 9) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0019531 k( 10) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0029297 k( 11) = ( -0.0625000 0.1875000 -0.0625000), wk = 0.0117188 k( 12) = ( -0.1250000 0.2500000 -0.1250000), wk = 0.0117188 k( 13) = ( -0.1875000 0.3125000 -0.1875000), wk = 0.0117188 k( 14) = ( -0.2500000 0.3750000 -0.2500000), wk = 0.0117188 k( 15) = ( -0.3125000 0.4375000 -0.3125000), wk = 0.0117188 k( 16) = ( -0.3750000 0.5000000 -0.3750000), wk = 0.0117188 k( 17) = ( 0.5625000 -0.4375000 0.5625000), wk = 0.0117188 k( 18) = ( 0.5000000 -0.3750000 0.5000000), wk = 0.0117188 k( 19) = ( 0.4375000 -0.3125000 0.4375000), wk = 0.0117188 k( 20) = ( 0.3750000 -0.2500000 0.3750000), wk = 0.0117188 k( 21) = ( 0.3125000 -0.1875000 0.3125000), wk = 0.0117188 k( 22) = ( 0.2500000 -0.1250000 0.2500000), wk = 0.0117188 k( 23) = ( 0.1875000 -0.0625000 0.1875000), wk = 0.0117188 k( 24) = ( 0.1250000 0.0000000 0.1250000), wk = 0.0058594 k( 25) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0029297 k( 26) = ( -0.0625000 0.3125000 -0.0625000), wk = 0.0117188 k( 27) = ( -0.1250000 0.3750000 -0.1250000), wk = 0.0117188 k( 28) = ( -0.1875000 0.4375000 -0.1875000), wk = 0.0117188 k( 29) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0117188 k( 30) = ( -0.3125000 0.5625000 -0.3125000), wk = 0.0117188 k( 31) = ( 0.6250000 -0.3750000 0.6250000), wk = 0.0117188 k( 32) = ( 0.5625000 -0.3125000 0.5625000), wk = 0.0117188 k( 33) = ( 0.5000000 -0.2500000 0.5000000), wk = 0.0117188 k( 34) = ( 0.4375000 -0.1875000 0.4375000), wk = 0.0117188 k( 35) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0117188 k( 36) = ( 0.3125000 -0.0625000 0.3125000), wk = 0.0117188 k( 37) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0058594 k( 38) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0029297 k( 39) = ( -0.0625000 0.4375000 -0.0625000), wk = 0.0117188 k( 40) = ( -0.1250000 0.5000000 -0.1250000), wk = 0.0117188 k( 41) = ( -0.1875000 0.5625000 -0.1875000), wk = 0.0117188 k( 42) = ( -0.2500000 0.6250000 -0.2500000), wk = 0.0117188 k( 43) = ( 0.6875000 -0.3125000 0.6875000), wk = 0.0117188 k( 44) = ( 0.6250000 -0.2500000 0.6250000), wk = 0.0117188 k( 45) = ( 0.5625000 -0.1875000 0.5625000), wk = 0.0117188 k( 46) = ( 0.5000000 -0.1250000 0.5000000), wk = 0.0117188 k( 47) = ( 0.4375000 -0.0625000 0.4375000), wk = 0.0117188 k( 48) = ( 0.3750000 0.0000000 0.3750000), wk = 0.0058594 k( 49) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0029297 k( 50) = ( -0.0625000 0.5625000 -0.0625000), wk = 0.0117188 k( 51) = ( -0.1250000 0.6250000 -0.1250000), wk = 0.0117188 k( 52) = ( -0.1875000 0.6875000 -0.1875000), wk = 0.0117188 k( 53) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0117188 k( 54) = ( 0.6875000 -0.1875000 0.6875000), wk = 0.0117188 k( 55) = ( 0.6250000 -0.1250000 0.6250000), wk = 0.0117188 k( 56) = ( 0.5625000 -0.0625000 0.5625000), wk = 0.0117188 k( 57) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0058594 k( 58) = ( 0.0000000 0.6250000 0.0000000), wk = 0.0029297 k( 59) = ( -0.0625000 0.6875000 -0.0625000), wk = 0.0117188 k( 60) = ( -0.1250000 0.7500000 -0.1250000), wk = 0.0117188 k( 61) = ( 0.8125000 -0.1875000 0.8125000), wk = 0.0117188 k( 62) = ( 0.7500000 -0.1250000 0.7500000), wk = 0.0117188 k( 63) = ( 0.6875000 -0.0625000 0.6875000), wk = 0.0117188 k( 64) = ( 0.6250000 0.0000000 0.6250000), wk = 0.0058594 k( 65) = ( 0.0000000 0.7500000 0.0000000), wk = 0.0029297 k( 66) = ( -0.0625000 0.8125000 -0.0625000), wk = 0.0117188 k( 67) = ( 0.8750000 -0.1250000 0.8750000), wk = 0.0117188 k( 68) = ( 0.8125000 -0.0625000 0.8125000), wk = 0.0117188 k( 69) = ( 0.7500000 0.0000000 0.7500000), wk = 0.0058594 k( 70) = ( 0.0000000 0.8750000 0.0000000), wk = 0.0029297 k( 71) = ( 0.9375000 -0.0625000 0.9375000), wk = 0.0117188 k( 72) = ( 0.8750000 0.0000000 0.8750000), wk = 0.0058594 k( 73) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0014648 k( 74) = ( -0.1250000 0.2500000 0.0000000), wk = 0.0117188 k( 75) = ( -0.1875000 0.3125000 -0.0625000), wk = 0.0234375 k( 76) = ( -0.2500000 0.3750000 -0.1250000), wk = 0.0234375 k( 77) = ( -0.3125000 0.4375000 -0.1875000), wk = 0.0234375 k( 78) = ( -0.3750000 0.5000000 -0.2500000), wk = 0.0234375 k( 79) = ( 0.5625000 -0.4375000 0.6875000), wk = 0.0234375 k( 80) = ( 0.5000000 -0.3750000 0.6250000), wk = 0.0117188 k( 81) = ( -0.1250000 0.3750000 0.0000000), wk = 0.0117188 k( 82) = ( -0.1875000 0.4375000 -0.0625000), wk = 0.0234375 k( 83) = ( -0.2500000 0.5000000 -0.1250000), wk = 0.0234375 k( 84) = ( -0.3125000 0.5625000 -0.1875000), wk = 0.0234375 k( 85) = ( 0.6250000 -0.3750000 0.7500000), wk = 0.0234375 k( 86) = ( 0.5625000 -0.3125000 0.6875000), wk = 0.0234375 k( 87) = ( 0.5000000 -0.2500000 0.6250000), wk = 0.0234375 k( 88) = ( 0.4375000 -0.1875000 0.5625000), wk = 0.0234375 k( 89) = ( 0.3750000 -0.1250000 0.5000000), wk = 0.0234375 k( 90) = ( 0.3125000 -0.0625000 0.4375000), wk = 0.0234375 k( 91) = ( 0.2500000 0.0000000 0.3750000), wk = 0.0117188 k( 92) = ( -0.1250000 0.5000000 0.0000000), wk = 0.0117188 k( 93) = ( -0.1875000 0.5625000 -0.0625000), wk = 0.0234375 k( 94) = ( -0.2500000 0.6250000 -0.1250000), wk = 0.0234375 k( 95) = ( 0.6875000 -0.3125000 0.8125000), wk = 0.0234375 k( 96) = ( 0.6250000 -0.2500000 0.7500000), wk = 0.0234375 k( 97) = ( 0.5625000 -0.1875000 0.6875000), wk = 0.0234375 k( 98) = ( 0.5000000 -0.1250000 0.6250000), wk = 0.0234375 k( 99) = ( 0.4375000 -0.0625000 0.5625000), wk = 0.0234375 k( 100) = ( 0.3750000 0.0000000 0.5000000), wk = 0.0117188 k( 101) = ( -0.1250000 0.6250000 0.0000000), wk = 0.0117188 k( 102) = ( -0.1875000 0.6875000 -0.0625000), wk = 0.0234375 k( 103) = ( 0.7500000 -0.2500000 0.8750000), wk = 0.0234375 k( 104) = ( 0.6875000 -0.1875000 0.8125000), wk = 0.0234375 k( 105) = ( 0.6250000 -0.1250000 0.7500000), wk = 0.0234375 k( 106) = ( 0.5625000 -0.0625000 0.6875000), wk = 0.0234375 k( 107) = ( 0.5000000 0.0000000 0.6250000), wk = 0.0117188 k( 108) = ( -0.1250000 0.7500000 0.0000000), wk = 0.0117188 k( 109) = ( 0.8125000 -0.1875000 0.9375000), wk = 0.0234375 k( 110) = ( 0.7500000 -0.1250000 0.8750000), wk = 0.0234375 k( 111) = ( 0.6875000 -0.0625000 0.8125000), wk = 0.0234375 k( 112) = ( 0.6250000 0.0000000 0.7500000), wk = 0.0117188 k( 113) = ( 0.8750000 -0.1250000 1.0000000), wk = 0.0117188 k( 114) = ( 0.8125000 -0.0625000 0.9375000), wk = 0.0234375 k( 115) = ( 0.7500000 0.0000000 0.8750000), wk = 0.0117188 k( 116) = ( -0.1250000 -1.0000000 0.0000000), wk = 0.0058594 k( 117) = ( -0.2500000 0.5000000 0.0000000), wk = 0.0117188 k( 118) = ( -0.3125000 0.5625000 -0.0625000), wk = 0.0234375 k( 119) = ( 0.6250000 -0.3750000 0.8750000), wk = 0.0234375 k( 120) = ( 0.5625000 -0.3125000 0.8125000), wk = 0.0234375 k( 121) = ( 0.5000000 -0.2500000 0.7500000), wk = 0.0117188 k( 122) = ( -0.2500000 0.6250000 0.0000000), wk = 0.0117188 k( 123) = ( 0.6875000 -0.3125000 0.9375000), wk = 0.0234375 k( 124) = ( 0.6250000 -0.2500000 0.8750000), wk = 0.0234375 k( 125) = ( 0.5625000 -0.1875000 0.8125000), wk = 0.0234375 k( 126) = ( 0.5000000 -0.1250000 0.7500000), wk = 0.0234375 k( 127) = ( 0.4375000 -0.0625000 0.6875000), wk = 0.0234375 k( 128) = ( 0.3750000 0.0000000 0.6250000), wk = 0.0117188 k( 129) = ( 0.7500000 -0.2500000 1.0000000), wk = 0.0117188 k( 130) = ( 0.6875000 -0.1875000 0.9375000), wk = 0.0234375 k( 131) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0234375 k( 132) = ( 0.5625000 -0.0625000 0.8125000), wk = 0.0234375 k( 133) = ( 0.5000000 0.0000000 0.7500000), wk = 0.0117188 k( 134) = ( 0.7500000 -0.1250000 1.0000000), wk = 0.0117188 k( 135) = ( 0.6875000 -0.0625000 0.9375000), wk = 0.0234375 k( 136) = ( 0.6250000 0.0000000 0.8750000), wk = 0.0117188 k( 137) = ( -0.2500000 -1.0000000 0.0000000), wk = 0.0058594 k( 138) = ( 0.6250000 -0.2500000 1.0000000), wk = 0.0117188 k( 139) = ( 0.5625000 -0.1875000 0.9375000), wk = 0.0234375 k( 140) = ( 0.5000000 -0.1250000 0.8750000), wk = 0.0117188 k( 141) = ( 0.6250000 -0.1250000 1.0000000), wk = 0.0117188 k( 142) = ( 0.5625000 -0.0625000 0.9375000), wk = 0.0234375 k( 143) = ( 0.5000000 0.0000000 0.8750000), wk = 0.0117188 k( 144) = ( -0.3750000 -1.0000000 0.0000000), wk = 0.0058594 k( 145) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.0029297 G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 113, 6) NL pseudopotentials 0.01 Mb ( 113, 4) Each V/rho on FFT grid 0.05 Mb ( 3375) Each G-vector array 0.01 Mb ( 869) G-vector shells 0.00 Mb ( 31) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 113, 24) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.00 Mb ( 4, 6) Arrays for rho mixing 0.41 Mb ( 3375, 8) Initial potential from superposition of free atoms starting charge 2.99794, renormalised to 3.00000 Starting wfc are 9 atomic wfcs total cpu time spent up to now is 0.32 secs per-process dynamical memory: 4.6 Mb Self-consistent Calculation iteration # 1 ecut= 15.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.98E-04, avg # of iterations = 1.3 total cpu time spent up to now is 1.45 secs total energy = -4.18730125 Ry Harris-Foulkes estimate = -4.18810982 Ry estimated scf accuracy < 0.00586780 Ry iteration # 2 ecut= 15.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-04, avg # of iterations = 1.0 total cpu time spent up to now is 1.90 secs total energy = -4.18730329 Ry Harris-Foulkes estimate = -4.18733204 Ry estimated scf accuracy < 0.00045352 Ry iteration # 3 ecut= 15.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-05, avg # of iterations = 1.3 total cpu time spent up to now is 2.37 secs total energy = -4.18730640 Ry Harris-Foulkes estimate = -4.18730632 Ry estimated scf accuracy < 0.00000033 Ry iteration # 4 ecut= 15.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-08, avg # of iterations = 1.7 total cpu time spent up to now is 2.86 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): -3.1910 21.1780 21.1780 21.1780 22.5550 22.5550 k =-0.0625 0.0625-0.0625 ( 113 PWs) bands (ev): -3.0797 19.3078 20.7689 20.7689 23.1343 23.1343 k =-0.1250 0.1250-0.1250 ( 107 PWs) bands (ev): -2.7438 16.7415 20.1778 20.1778 24.1701 24.1701 k =-0.1875 0.1875-0.1875 ( 107 PWs) bands (ev): -2.1898 14.2081 19.7037 19.7037 24.4172 24.4172 k =-0.2500 0.2500-0.2500 ( 104 PWs) bands (ev): -1.4198 11.7913 19.3962 19.3962 23.3416 23.3416 k =-0.3125 0.3125-0.3125 ( 98 PWs) bands (ev): -0.4378 9.5219 19.2622 19.2622 22.2494 22.2494 k =-0.3750 0.3750-0.3750 ( 99 PWs) bands (ev): 0.7465 7.4140 19.3054 19.3054 21.3001 21.3001 k =-0.4375 0.4375-0.4375 ( 105 PWs) bands (ev): 2.1279 5.4738 19.5277 19.5277 20.5239 20.5239 k = 0.5000-0.5000 0.5000 ( 108 PWs) bands (ev): 3.5956 3.8190 19.8983 19.8983 19.9672 19.9672 k = 0.0000 0.1250 0.0000 ( 113 PWs) bands (ev): -3.0425 19.9138 19.9138 20.1998 24.0417 24.0417 k =-0.0625 0.1875-0.0625 ( 111 PWs) bands (ev): -2.7824 17.6262 19.1895 20.2774 22.4676 24.4739 k =-0.1250 0.2500-0.1250 ( 104 PWs) bands (ev): -2.2995 15.1025 18.6363 19.9978 22.9746 24.0022 k =-0.1875 0.3125-0.1875 ( 103 PWs) bands (ev): -1.6019 12.6565 18.2576 19.7002 21.8873 24.1382 k =-0.2500 0.3750-0.2500 ( 104 PWs) bands (ev): -0.6927 10.3420 18.0559 19.5328 20.7059 23.9856 k =-0.3125 0.4375-0.3125 ( 103 PWs) bands (ev): 0.4239 8.1834 18.0355 19.5087 19.7051 22.9995 k =-0.3750 0.5000-0.3750 ( 104 PWs) bands (ev): 1.7404 6.1897 18.1956 18.8255 19.7202 22.1753 k = 0.5625-0.4375 0.5625 ( 106 PWs) bands (ev): 3.2423 4.3790 18.1680 18.5365 20.0807 21.5260 k = 0.5000-0.3750 0.5000 ( 103 PWs) bands (ev): 2.7247 4.9602 17.6972 19.0651 20.6281 21.0599 k = 0.4375-0.3125 0.4375 ( 103 PWs) bands (ev): 1.2793 6.8359 17.4111 19.7708 20.7821 21.3529 k = 0.3750-0.2500 0.3750 ( 103 PWs) bands (ev): 0.0294 8.8834 17.3118 20.5385 20.8034 22.2544 k = 0.3125-0.1875 0.3125 ( 102 PWs) bands (ev): -1.0180 11.0933 17.3995 20.7077 21.7721 23.2786 k = 0.2500-0.1250 0.2500 ( 104 PWs) bands (ev): -1.8583 13.4491 17.6732 20.9467 22.9338 23.6947 k = 0.1875-0.0625 0.1875 ( 108 PWs) bands (ev): -2.4857 15.9034 18.1437 21.3066 23.3527 23.7860 k = 0.1250 0.0000 0.1250 ( 111 PWs) bands (ev): -2.8935 18.1985 18.9903 21.4667 22.7229 23.6294 k = 0.0000 0.2500 0.0000 ( 109 PWs) bands (ev): -2.5969 18.3800 18.3800 18.5794 21.4891 23.2594 k =-0.0625 0.3125-0.0625 ( 106 PWs) bands (ev): -2.1899 16.0988 17.7536 18.9165 21.4301 21.8082 k =-0.1250 0.3750-0.1250 ( 105 PWs) bands (ev): -1.5652 13.6736 17.3083 18.8457 20.1240 22.7018 k =-0.1875 0.4375-0.1875 ( 105 PWs) bands (ev): -0.7292 11.3382 17.0423 18.5896 18.9500 24.1625 k =-0.2500 0.5000-0.2500 ( 100 PWs) bands (ev): 0.3178 9.1420 16.9618 17.6715 18.7348 24.8897 k =-0.3125 0.5625-0.3125 ( 104 PWs) bands (ev): 1.5636 7.1009 16.7601 17.0584 18.8538 24.0154 k = 0.6250-0.3750 0.6250 ( 103 PWs) bands (ev): 3.0024 5.2349 16.0313 17.3384 19.1707 23.3110 k = 0.5625-0.3125 0.5625 ( 105 PWs) bands (ev): 3.5179 4.6558 15.4927 17.7993 19.6746 22.7875 k = 0.5000-0.2500 0.5000 ( 103 PWs) bands (ev): 2.0226 6.4558 15.1461 18.4474 20.3695 22.4435 k = 0.4375-0.1875 0.4375 ( 101 PWs) bands (ev): 0.7109 8.4338 14.9986 19.2761 21.2449 22.2837 k = 0.3750-0.1250 0.3750 ( 100 PWs) bands (ev): -0.4014 10.5622 15.0563 20.2776 22.2910 22.3009 k = 0.3125-0.0625 0.3125 ( 104 PWs) bands (ev): -1.3097 12.7882 15.3550 21.4114 22.4621 23.4834 k = 0.2500 0.0000 0.2500 ( 109 PWs) bands (ev): -2.0067 14.8056 16.1738 22.3338 22.5296 23.9982 k = 0.0000 0.3750 0.0000 ( 101 PWs) bands (ev): -1.8558 17.0638 17.0662 17.0662 19.8958 20.5526 k =-0.0625 0.4375-0.0625 ( 103 PWs) bands (ev): -1.3091 14.7955 16.5530 17.6163 18.3714 20.6644 k =-0.1250 0.5000-0.1250 ( 104 PWs) bands (ev): -0.5469 12.4886 16.2215 16.9140 17.8001 21.7697 k =-0.1875 0.5625-0.1875 ( 104 PWs) bands (ev): 0.4238 10.2734 15.7516 16.0747 17.7759 23.3714 k =-0.2500 0.6250-0.2500 ( 106 PWs) bands (ev): 1.5987 8.1968 14.7592 16.1096 17.8724 25.1669 k = 0.6875-0.3125 0.6875 ( 105 PWs) bands (ev): 2.9665 6.2853 13.9563 16.3267 18.1471 25.2905 k = 0.6250-0.2500 0.6250 ( 105 PWs) bands (ev): 4.3886 4.6786 13.3480 16.7270 18.6077 24.7092 k = 0.5625-0.1875 0.5625 ( 103 PWs) bands (ev): 2.9685 6.2745 12.9436 17.3103 19.2583 24.3075 k = 0.5000-0.1250 0.5000 ( 101 PWs) bands (ev): 1.5999 8.1628 12.7572 18.0782 20.0925 24.0863 k = 0.4375-0.0625 0.4375 ( 98 PWs) bands (ev): 0.4261 10.1494 12.8402 19.0292 21.0996 24.0189 k = 0.3750 0.0000 0.3750 ( 101 PWs) bands (ev): -0.5460 11.8996 13.5067 20.1540 22.2490 23.7735 k = 0.0000 0.5000 0.0000 ( 101 PWs) bands (ev): -0.8358 15.7869 15.9783 15.9783 16.6943 19.6301 k =-0.0625 0.5625-0.0625 ( 103 PWs) bands (ev): -0.1497 13.7349 15.2346 15.5870 16.6097 19.8034 k =-0.1250 0.6250-0.1250 ( 102 PWs) bands (ev): 0.7478 11.5543 13.9814 15.3788 16.8421 20.9940 k =-0.1875 0.6875-0.1875 ( 105 PWs) bands (ev): 1.8457 9.4655 12.9091 15.3512 16.9736 22.7220 k = 0.7500-0.2500 0.7500 ( 104 PWs) bands (ev): 3.1390 7.5214 12.0326 15.5069 17.2161 24.6959 k = 0.6875-0.1875 0.6875 ( 101 PWs) bands (ev): 4.6029 5.7553 11.3583 15.8455 17.6339 26.7370 k = 0.6250-0.1250 0.6250 ( 101 PWs) bands (ev): 4.1100 6.2829 10.9024 16.3657 18.2360 26.3735 k = 0.5625-0.0625 0.5625 ( 103 PWs) bands (ev): 2.6904 8.0228 10.7233 17.0677 19.0233 26.0924 k = 0.5000 0.0000 0.5000 ( 97 PWs) bands (ev): 1.4594 9.5219 11.1701 17.9575 19.9891 26.2524 k = 0.0000 0.6250 0.0000 ( 104 PWs) bands (ev): 0.4608 13.6981 14.7811 15.1347 15.1347 18.8177 k =-0.0625 0.6875-0.0625 ( 105 PWs) bands (ev): 1.2794 12.3165 12.9852 14.8648 15.7976 19.0943 k =-0.1250 0.7500-0.1250 ( 105 PWs) bands (ev): 2.3004 10.7807 11.3316 14.7762 16.1568 20.4146 k = 0.8125-0.1875 0.8125 ( 104 PWs) bands (ev): 3.5136 8.8967 10.3145 14.8700 16.4263 22.2724 k = 0.7500-0.1250 0.7500 ( 102 PWs) bands (ev): 4.8965 7.1057 9.5659 15.1459 16.8117 24.3902 k = 0.6875-0.0625 0.6875 ( 101 PWs) bands (ev): 5.4263 6.4367 9.0996 15.6028 17.3704 26.6304 k = 0.6250 0.0000 0.6250 ( 101 PWs) bands (ev): 3.9743 7.6801 9.2631 16.2439 18.1095 28.2585 k = 0.0000 0.7500 0.0000 ( 104 PWs) bands (ev): 2.0185 10.9274 14.0581 14.5348 14.5348 18.2070 k =-0.0625 0.8125-0.0625 ( 105 PWs) bands (ev): 2.9584 9.6949 12.4282 14.3848 15.2589 18.6080 k = 0.8750-0.1250 0.8750 ( 104 PWs) bands (ev): 4.0817 8.6641 10.5455 14.4180 15.7405 20.0597 k = 0.8125-0.0625 0.8125 ( 102 PWs) bands (ev): 5.3365 7.8454 8.7946 14.6311 16.1493 22.0440 k = 0.7500 0.0000 0.7500 ( 102 PWs) bands (ev): 6.3720 6.8676 7.9523 15.0252 16.6749 24.2849 k = 0.0000 0.8750 0.0000 ( 108 PWs) bands (ev): 3.8074 8.4092 13.6201 14.1750 14.1750 17.8248 k = 0.9375-0.0625 0.9375 ( 103 PWs) bands (ev): 4.8013 7.3729 12.1592 14.1473 14.9897 18.3589 k = 0.8750 0.0000 0.8750 ( 102 PWs) bands (ev): 5.5907 6.9265 10.4012 14.2990 15.6020 19.9407 k = 0.0000-1.0000 0.0000 ( 108 PWs) bands (ev): 5.3311 6.6438 13.4747 14.0554 14.0554 17.6952 k =-0.1250 0.2500 0.0000 ( 108 PWs) bands (ev): -2.4490 16.5190 17.5616 20.6212 22.2526 23.4519 k =-0.1875 0.3125-0.0625 ( 104 PWs) bands (ev): -1.8948 14.3537 16.7502 20.7075 21.6905 23.3066 k =-0.2500 0.3750-0.1250 ( 104 PWs) bands (ev): -1.1278 12.0088 16.3680 20.3992 20.5484 24.3747 k =-0.3125 0.4375-0.1875 ( 103 PWs) bands (ev): -0.1503 9.7670 16.2021 19.2547 20.4581 23.5596 k =-0.3750 0.5000-0.2500 ( 104 PWs) bands (ev): 1.0310 7.6728 16.2277 18.2838 20.5226 22.6185 k = 0.5625-0.4375 0.6875 ( 103 PWs) bands (ev): 2.4090 5.7460 16.4381 17.5063 20.7543 21.8474 k = 0.5000-0.3750 0.6250 ( 104 PWs) bands (ev): 3.8605 4.1103 16.7078 17.0451 21.0335 21.3868 k =-0.1250 0.3750 0.0000 ( 104 PWs) bands (ev): -1.7120 15.0776 16.2500 19.2979 20.0141 21.5096 k =-0.1875 0.4375-0.0625 ( 103 PWs) bands (ev): -1.0176 13.0421 15.5185 18.6014 19.5716 22.3330 k =-0.2500 0.5000-0.1250 ( 104 PWs) bands (ev): -0.1146 10.8167 15.2374 17.3701 19.5739 23.7828 k =-0.3125 0.5625-0.1875 ( 106 PWs) bands (ev): 0.9944 8.6947 15.1665 16.3383 19.6305 24.4260 k = 0.6250-0.3750 0.7500 ( 103 PWs) bands (ev): 2.3040 6.7247 15.1552 15.6413 19.8379 23.6745 k = 0.5625-0.3125 0.6875 ( 103 PWs) bands (ev): 3.7928 4.9323 14.6890 15.7817 20.2151 23.0302 k = 0.5000-0.2500 0.6250 ( 104 PWs) bands (ev): 3.2800 5.5030 14.2378 16.2939 20.7670 22.5582 k = 0.4375-0.1875 0.5625 ( 103 PWs) bands (ev): 1.8461 7.3553 13.9714 17.0147 21.4664 22.2911 k = 0.3750-0.1250 0.5000 ( 99 PWs) bands (ev): 0.6044 9.3655 13.9127 17.9290 21.9619 22.5558 k = 0.3125-0.0625 0.4375 ( 101 PWs) bands (ev): -0.4379 11.4708 14.1067 19.0236 21.9961 23.4259 k = 0.2500 0.0000 0.3750 ( 102 PWs) bands (ev): -1.2725 13.3559 14.8514 20.2905 21.7266 23.2204 k =-0.1250 0.5000 0.0000 ( 104 PWs) bands (ev): -0.6914 13.8852 15.1294 16.8754 18.1438 20.5969 k =-0.1875 0.5625-0.0625 ( 102 PWs) bands (ev): 0.1391 11.9823 14.4668 15.6006 18.5659 21.5050 k =-0.2500 0.6250-0.1250 ( 101 PWs) bands (ev): 1.1752 9.8830 14.1102 14.6751 18.7159 23.0923 k = 0.6875-0.3125 0.8125 ( 103 PWs) bands (ev): 2.4088 7.8868 13.3831 14.5393 18.9095 24.8577 k = 0.6250-0.2500 0.7500 ( 103 PWs) bands (ev): 3.8294 6.0484 12.6725 14.7865 19.2527 24.9993 k = 0.5625-0.1875 0.6875 ( 103 PWs) bands (ev): 4.3403 5.4706 12.1438 15.2505 19.7672 24.5025 k = 0.5000-0.1250 0.6250 ( 102 PWs) bands (ev): 2.8648 7.2218 11.8287 15.9137 20.4575 24.1356 k = 0.4375-0.0625 0.5625 ( 101 PWs) bands (ev): 1.5649 9.0863 11.7854 16.7677 21.3160 23.8778 k = 0.3750 0.0000 0.5000 ( 99 PWs) bands (ev): 0.4618 10.7091 12.3469 17.8072 22.3147 23.3737 k =-0.1250 0.6250 0.0000 ( 100 PWs) bands (ev): 0.6057 12.9566 13.7081 14.4479 17.2326 19.8240 k =-0.1875 0.6875-0.0625 ( 102 PWs) bands (ev): 1.5644 11.1709 12.5881 13.8693 17.7887 20.8346 k = 0.7500-0.2500 0.8750 ( 103 PWs) bands (ev): 2.7212 9.2024 11.6151 13.7989 18.0748 22.5503 k = 0.6875-0.1875 0.8125 ( 104 PWs) bands (ev): 4.0641 7.3418 10.8137 13.9895 18.4052 24.5590 k = 0.6250-0.1250 0.7500 ( 102 PWs) bands (ev): 5.4406 5.7724 10.2250 14.3931 18.8826 26.3249 k = 0.5625-0.0625 0.6875 ( 103 PWs) bands (ev): 4.0755 7.2237 9.9083 14.9935 19.5280 26.1779 k = 0.5000 0.0000 0.6250 ( 100 PWs) bands (ev): 2.7258 8.5996 10.2185 15.7881 20.3455 25.5527 k =-0.1250 0.7500 0.0000 ( 104 PWs) bands (ev): 2.1608 11.0411 12.2888 13.7238 16.5765 19.2319 k = 0.8125-0.1875 0.9375 ( 104 PWs) bands (ev): 3.2369 9.9115 10.7198 13.3155 17.2634 20.3729 k = 0.7500-0.1250 0.8750 ( 105 PWs) bands (ev): 4.4906 8.6636 9.2733 13.3983 17.6845 22.2143 k = 0.6875-0.0625 0.8125 ( 104 PWs) bands (ev): 5.8609 7.0400 8.5733 13.7269 18.1489 24.3661 k = 0.6250 0.0000 0.7500 ( 101 PWs) bands (ev): 5.4661 7.0252 8.5728 14.2636 18.7577 26.6027 k = 0.8750-0.1250 1.0000 ( 104 PWs) bands (ev): 3.9443 8.5436 11.8877 13.3372 16.1843 18.8684 k = 0.8125-0.0625 0.9375 ( 104 PWs) bands (ev): 5.0689 7.6400 10.4179 13.0522 17.0005 20.1370 k = 0.7500 0.0000 0.8750 ( 106 PWs) bands (ev): 5.9803 7.3076 8.7665 13.2664 17.5531 22.1003 k =-0.1250-1.0000 0.0000 ( 104 PWs) bands (ev): 5.4603 6.7886 11.7566 13.2085 16.0517 18.7455 k =-0.2500 0.5000 0.0000 ( 104 PWs) bands (ev): -0.2576 12.1631 13.7097 17.2551 20.6533 22.4772 k =-0.3125 0.5625-0.0625 ( 103 PWs) bands (ev): 0.7109 10.4083 13.0605 16.0839 21.1133 23.5047 k = 0.6250-0.3750 0.8750 ( 103 PWs) bands (ev): 1.8816 8.4260 12.9749 15.1033 21.3107 23.4576 k = 0.5625-0.3125 0.8125 ( 101 PWs) bands (ev): 3.2462 6.5443 13.1255 14.3436 21.5718 22.7625 k = 0.5000-0.2500 0.7500 ( 102 PWs) bands (ev): 4.6525 4.9616 13.3012 13.9647 21.8083 22.3640 k =-0.2500 0.6250 0.0000 ( 101 PWs) bands (ev): 1.0334 11.2371 12.7466 14.3724 19.7604 21.7901 k = 0.6875-0.3125 0.9375 ( 104 PWs) bands (ev): 2.1278 9.6068 12.1739 13.3554 20.3736 23.0359 k = 0.6250-0.2500 0.8750 ( 105 PWs) bands (ev): 3.4160 7.7518 11.9733 12.7376 20.7252 24.4439 k = 0.5625-0.1875 0.8125 ( 103 PWs) bands (ev): 4.8734 6.0144 11.5323 12.8298 21.1475 24.1575 k = 0.5000-0.1250 0.7500 ( 104 PWs) bands (ev): 4.3792 6.5504 11.1278 13.3167 21.7048 23.6857 k = 0.4375-0.0625 0.6875 ( 104 PWs) bands (ev): 2.9674 8.2852 10.9631 14.0397 22.3901 23.2851 k = 0.3750 0.0000 0.6250 ( 103 PWs) bands (ev): 1.7407 9.7830 11.4009 14.9676 22.5463 23.1328 k = 0.7500-0.2500 1.0000 ( 102 PWs) bands (ev): 2.5819 10.5737 11.2911 12.4288 19.1108 21.2509 k = 0.6875-0.1875 0.9375 ( 103 PWs) bands (ev): 3.7901 9.0574 10.4579 11.9435 19.8658 22.6359 k = 0.6250-0.1250 0.8750 ( 104 PWs) bands (ev): 5.1670 7.3405 9.7857 12.0713 20.3577 24.5651 k = 0.5625-0.0625 0.8125 ( 105 PWs) bands (ev): 5.6860 6.6999 9.3430 12.5063 20.9137 25.7073 k = 0.5000 0.0000 0.7500 ( 108 PWs) bands (ev): 4.2433 7.9400 9.5095 13.1686 21.6029 24.9628 k = 0.7500-0.1250 1.0000 ( 104 PWs) bands (ev): 4.3551 8.9236 10.1759 11.9039 18.7164 20.9165 k = 0.6875-0.0625 0.9375 ( 104 PWs) bands (ev): 5.6031 8.1190 8.8992 11.6131 19.6081 22.4242 k = 0.6250 0.0000 0.8750 ( 104 PWs) bands (ev): 6.6324 7.1145 8.1908 11.9193 20.2333 24.5059 k =-0.2500-1.0000 0.0000 ( 104 PWs) bands (ev): 5.8502 7.2029 10.0433 11.7567 18.5853 20.8029 k = 0.6250-0.2500 1.0000 ( 105 PWs) bands (ev): 3.2779 9.1229 10.6452 12.3338 21.9115 23.3991 k = 0.5625-0.1875 0.9375 ( 105 PWs) bands (ev): 4.6120 7.7497 10.3044 11.5750 22.6879 23.8330 k = 0.5000-0.1250 0.8750 ( 104 PWs) bands (ev): 5.9642 6.2899 10.3713 11.2374 22.9901 23.5853 k = 0.6250-0.1250 1.0000 ( 104 PWs) bands (ev): 5.0345 8.7272 9.4245 10.6758 21.5242 23.2236 k = 0.5625-0.0625 0.9375 ( 105 PWs) bands (ev): 6.3932 7.4662 8.9447 10.4214 22.4679 24.6837 k = 0.5000 0.0000 0.8750 ( 106 PWs) bands (ev): 5.9736 7.5463 9.0105 10.8207 23.1088 24.5893 k =-0.3750-1.0000 0.0000 ( 104 PWs) bands (ev): 6.5017 7.8481 8.5954 10.4084 21.3943 23.1417 k =-0.5000-1.0000 0.0000 ( 108 PWs) bands (ev): 7.4151 7.4151 8.3735 9.6350 24.4626 24.8672 the Fermi energy is 8.3104 ev ! total energy = -4.18730643 Ry Harris-Foulkes estimate = -4.18730643 Ry estimated scf accuracy < 4.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 2.93893724 Ry hartree contribution = 0.00982750 Ry xc contribution = -1.63463480 Ry ewald contribution = -5.50183453 Ry smearing contrib. (-TS) = 0.00039816 Ry convergence has been achieved in 4 iterations Writing output data file al.save PWSCF : 3.29s CPU time, 3.74s wall time init_run : 0.29s CPU electrons : 2.55s CPU Called by init_run: wfcinit : 0.27s CPU potinit : 0.00s CPU Called by electrons: c_bands : 2.13s CPU ( 5 calls, 0.426 s avg) sum_band : 0.41s CPU ( 5 calls, 0.082 s avg) v_of_rho : 0.00s CPU ( 5 calls, 0.001 s avg) mix_rho : 0.00s CPU ( 5 calls, 0.000 s avg) Called by c_bands: init_us_2 : 0.06s CPU ( 1595 calls, 0.000 s avg) cegterg : 2.08s CPU ( 725 calls, 0.003 s avg) Called by *egterg: h_psi : 1.90s CPU ( 2056 calls, 0.001 s avg) g_psi : 0.03s CPU ( 1186 calls, 0.000 s avg) cdiaghg : 0.26s CPU ( 1766 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.01s CPU ( 2056 calls, 0.000 s avg) General routines calbec : 0.02s CPU ( 2056 calls, 0.000 s avg) cft3s : 2.00s CPU ( 26442 calls, 0.000 s avg) davcio : 0.01s CPU ( 2320 calls, 0.000 s avg) Parallel routines PHonon/examples/example03/reference/lambda0000644000700200004540000000115312053145632017774 0ustar marsamoscm Electron-phonon coupling constant, lambda Broadening 0.0050 lambda 0.2057 dos_el 1.3387 Broadening 0.0100 lambda 0.3844 dos_el 1.8818 Broadening 0.0150 lambda 0.3957 dos_el 2.1232 Broadening 0.0200 lambda 0.3742 dos_el 2.2498 Broadening 0.0250 lambda 0.3545 dos_el 2.3298 Broadening 0.0300 lambda 0.3445 dos_el 2.3960 Broadening 0.0350 lambda 0.3422 dos_el 2.4552 Broadening 0.0400 lambda 0.3442 dos_el 2.5079 Broadening 0.0450 lambda 0.3476 dos_el 2.5530 Broadening 0.0500 lambda 0.3510 dos_el 2.5896 PHonon/examples/example03/run_example0000755000700200004540000001546012053145632017146 0ustar marsamoscm#!/bin/sh ############################################################################### ## ## HIGH VERBOSITY EXAMPLE ## ############################################################################### # run from directory where this script is cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname EXAMPLE_DIR=`pwd` # check whether echo has the -e option if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi $ECHO $ECHO "$EXAMPLE_DIR : starting" $ECHO $ECHO "This example shows how to calculate electron-phonon interaction" $ECHO "coefficients for fcc Al." # set the needed environment variables . ../../../environment_variables # required executables and pseudopotentials BIN_LIST="pw.x ph.x q2r.x matdyn.x lambda.x" PSEUDO_LIST="Al.pz-vbc.UPF" $ECHO $ECHO " executables directory: $BIN_DIR" $ECHO " pseudo directory: $PSEUDO_DIR" $ECHO " temporary directory: $TMP_DIR" $ECHO " checking that needed directories and files exist...\c" # check for directories for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do if test ! -d $DIR ; then $ECHO $ECHO "ERROR: $DIR not existent or not a directory" $ECHO "Aborting" exit 1 fi done for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do if test ! -d $DIR ; then mkdir $DIR fi done cd $EXAMPLE_DIR/results # check for executables for FILE in $BIN_LIST ; do if test ! -x $BIN_DIR/$FILE ; then $ECHO $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable" $ECHO "Aborting" exit 1 fi done # check for pseudopotentials for FILE in $PSEUDO_LIST ; do if test ! -r $PSEUDO_DIR/$FILE ; then $ECHO $ECHO "Downloading $FILE to $PSEUDO_DIR...\c" $WGET $PSEUDO_DIR/$FILE $NETWORK_PSEUDO/$FILE 2> /dev/null fi if test $? != 0; then $ECHO $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable" $ECHO "Aborting" exit 1 fi done $ECHO " done" # how to run executables PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX" PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX" Q2R_COMMAND="$PARA_PREFIX $BIN_DIR/q2r.x $PARA_POSTFIX" MATDYN_COMMAND="$PARA_PREFIX $BIN_DIR/matdyn.x $PARA_POSTFIX" LAMBDA_COMMAND="$BIN_DIR/lambda.x " $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO " running ph.x as: $PH_COMMAND" $ECHO " running q2r.x as: $Q2R_COMMAND" $ECHO " running matdyn.x as: $MATDYN_COMMAND" $ECHO " running lambda.x as: $LAMBDA_COMMAND" $ECHO # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/* $ECHO " done" # # SCF at dense k-mesh, good enough for electronic DOS # cat > al.scf.fit.in << EOF &control calculation='scf' restart_mode='from_scratch', prefix='al', pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' / &system ibrav= 2, celldm(1) =7.5, nat= 1, ntyp= 1, ecutwfc =15.0, occupations='smearing', smearing='methfessel-paxton', degauss=0.05, la2F = .true., / &electrons conv_thr = 1.0d-8 mixing_beta = 0.7 / ATOMIC_SPECIES Al 26.98 Al.pz-vbc.UPF ATOMIC_POSITIONS Al 0.00 0.00 0.00 K_POINTS {automatic} 16 16 16 0 0 0 EOF $ECHO " running the scf calculation with dense k-point grid...\c" $PW_COMMAND < al.scf.fit.in > al.scf.fit.out check_failure $? $ECHO " done" # # SCF at k-mesh good enough for phonons # cat > al.scf.in << EOF &control calculation='scf' restart_mode='from_scratch', prefix='al', pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' / &system ibrav= 2, celldm(1) =7.5, nat= 1, ntyp= 1, ecutwfc =15.0, occupations='smearing', smearing='methfessel-paxton', degauss=0.05 / &electrons conv_thr = 1.0d-8 mixing_beta = 0.7 / ATOMIC_SPECIES Al 26.98 Al.pz-vbc.UPF ATOMIC_POSITIONS Al 0.00 0.00 0.00 K_POINTS {automatic} 8 8 8 0 0 0 EOF $ECHO " running the scf calculation...\c" $PW_COMMAND < al.scf.in > al.scf.out check_failure $? $ECHO " done" # cat > al.elph.in << EOF Electron-phonon coefficients for Al &inputph tr2_ph=1.0d-10, prefix='al', fildvscf='aldv', amass(1)=26.98, outdir='$TMP_DIR/', fildyn='al.dyn', electron_phonon='interpolated', trans=.true., ldisp=.true. nq1=4, nq2=4, nq3=4 / EOF $ECHO " running the el-ph calculation...\c" $PH_COMMAND < al.elph.in > al.elph.out check_failure $? $ECHO " done" # # q2r and matdyn # cat > q2r.in << EOF &input zasr='simple', fildyn='al.dyn', flfrc='Al444.fc', la2F=.true. / EOF $ECHO " running q2r...\c" $Q2R_COMMAND < q2r.in > q2r.out check_failure $? $ECHO " done" # # # cat > matdyn.in.freq << EOF &input asr='simple', amass(1)=26.98, flfrc='Al444.fc', flfrq='Al444.freq', la2F=.true., dos=.false. / 19 0.000 0.0 0.0 0.0 0.125 0.0 0.0 0.0 0.250 0.0 0.0 0.0 0.375 0.0 0.0 0.0 0.500 0.0 0.0 0.0 0.750 0.0 0.0 0.0 1.000 0.0 0.0 0.0 0.825 0.125 0.125 0.0 0.750 0.250 0.250 0.0 0.625 0.375 0.375 0.0 0.500 0.500 0.500 0.0 0.325 0.325 0.325 0.0 0.250 0.250 0.250 0.0 0.125 0.125 0.125 0.0 0.000 0.000 0.000 0.0 0.125 0.125 0.000 0.0 0.250 0.250 0.000 0.0 0.325 0.325 0.000 0.0 0.500 0.500 0.000 0.0 EOF $ECHO " running matdyn for frequency calculation...\c" $MATDYN_COMMAND < matdyn.in.freq > matdyn.out.freq check_failure $? $ECHO " done" # # # cat > matdyn.in.dos << EOF &input asr='simple', amass(1)=26.98, flfrc='Al444.fc', flfrq='Al444.freq', la2F=.true., dos=.true. fldos='phonon.dos', nk1=10, nk2=10, nk3=10, ndos=50 / EOF $ECHO " running matdyn for a2F(omega) calculation...\c" $MATDYN_COMMAND < matdyn.in.dos > matdyn.out.dos check_failure $? $ECHO " done" # # # cat > lambda.in << EOF 10 0.12 1 ! emax (something more than highest phonon mode in THz), degauss, smearing method 8 ! Number of q-points for which EPC is calculated, 0.0000000 0.0000000 0.0000000 1.00 ! the first q-point, use kpoints.x program to calculate -0.2500000 -0.2500000 0.2500000 8.00 ! q-points and their weight -0.5000000 -0.5000000 0.5000000 4.00 ! 0.0000000 0.0000000 0.5000000 6.00 ! 4th q-point, qx,qy,qz -0.2500000 -0.2500000 0.7500000 24.00 ! -0.5000000 -0.5000000 1.0000000 12.00 ! 0.0000000 0.0000000 1.0000000 3.00 ! -0.5000000 0.0000000 1.0000000 6.00 ! the last q-point elph. 0.000000. 0.000000. 0.000000 ! elph output file names, elph.-0.250000. 0.250000.-0.250000 ! in the same order as the q-points before elph. 0.500000.-0.500000. 0.500000 elph. 0.000000. 0.500000. 0.000000 elph. 0.750000.-0.250000. 0.750000 elph. 0.500000. 0.000000. 0.500000 elph. 0.000000.-1.000000. 0.000000 elph.-0.500000.-1.000000. 0.000000 0.10 ! \mu the Coloumb coefficient in the modified ! Allen-Dynes formula for T_c (via \omega_log) EOF $ECHO " running lambda.x for lambda calculation...\c" $LAMBDA_COMMAND < lambda.in > lambda.out check_failure $? $ECHO " done" PHonon/examples/example03/run_xml_example0000755000700200004540000002232212053145632020021 0ustar marsamoscm#!/bin/sh ############################################################################### ## ## HIGH VERBOSITY EXAMPLE ## ############################################################################### # run from directory where this script is cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname EXAMPLE_DIR=`pwd` # check whether echo has the -e option if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi $ECHO $ECHO "$EXAMPLE_DIR : starting" $ECHO $ECHO "This example shows how to calculate electron-phonon interaction" $ECHO "coefficients for fcc Al." # set the needed environment variables . ../../../environment_variables # required executables and pseudopotentials BIN_LIST="pw.x ph.x q2r.x matdyn.x lambda.x" PSEUDO_LIST="Al.pz-vbc.UPF" $ECHO $ECHO " executables directory: $BIN_DIR" $ECHO " pseudo directory: $PSEUDO_DIR" $ECHO " temporary directory: $TMP_DIR" $ECHO " checking that needed directories and files exist...\c" # check for directories for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do if test ! -d $DIR ; then $ECHO $ECHO "ERROR: $DIR not existent or not a directory" $ECHO "Aborting" exit 1 fi done for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do if test ! -d $DIR ; then mkdir $DIR fi done cd $EXAMPLE_DIR/results # check for executables for FILE in $BIN_LIST ; do if test ! -x $BIN_DIR/$FILE ; then $ECHO $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable" $ECHO "Aborting" exit 1 fi done # check for pseudopotentials for FILE in $PSEUDO_LIST ; do if test ! -r $PSEUDO_DIR/$FILE ; then $ECHO $ECHO "Downloading $FILE to $PSEUDO_DIR...\c" $WGET $PSEUDO_DIR/$FILE \ http://www.quantum-espresso.org/pseudo/1.3/UPF/$FILE 2> /dev/null fi if test $? != 0; then $ECHO $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable" $ECHO "Aborting" exit 1 fi done $ECHO " done" # how to run executables PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX" PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX" Q2R_COMMAND="$PARA_PREFIX $BIN_DIR/q2r.x $PARA_POSTFIX" MATDYN_COMMAND="$PARA_PREFIX $BIN_DIR/matdyn.x $PARA_POSTFIX" LAMBDA_COMMAND="$BIN_DIR/lambda.x " $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO " running ph.x as: $PH_COMMAND" $ECHO " running q2r.x as: $Q2R_COMMAND" $ECHO " running matdyn.x as: $MATDYN_COMMAND" $ECHO " running lambda.x as: $LAMBDA_COMMAND" $ECHO # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/* $ECHO " done" # # SCF at dense k-mesh, good enough for electronic DOS # cat > al.scf.fit.xml << EOF 0.0 0.0 0.0 0.0 0.0 26.98 Al.pz-vbc.UPF 0.00 0.00 0.00 from_scratch $PSEUDO_DIR/ $TMP_DIR/ true 15.0 0.7 1.0d-8 smearing methfessel-paxton 0.05 16 16 16 0 0 0 EOF $ECHO " running the scf calculation with dense k-point grid...\c" $PW_COMMAND < al.scf.fit.xml > al.scf.fit.out check_failure $? $ECHO " done" # # SCF at k-mesh good enough for phonons # cat > al.scf.xml << EOF 0.0 0.0 0.0 0.0 0.0 26.98 Al.pz-vbc.UPF 0.00 0.00 0.00 from_scratch $PSEUDO_DIR/ $TMP_DIR/ 15.0 0.7 1.0d-8 smearing methfessel-paxton 0.05 8 8 8 0 0 0 EOF $ECHO " running the scf calculation...\c" $PW_COMMAND < al.scf.xml > al.scf.out check_failure $? $ECHO " done" # cat > al.elph.in << EOF Electron-phonon coefficients for Al &inputph tr2_ph=1.0d-10, prefix='al', fildvscf='aldv', amass(1)=26.98, outdir='$TMP_DIR/', fildyn='al.dyn', electron_phonon='interpolated', trans=.true., ldisp=.true. nq1=4, nq2=4, nq3=4 / EOF $ECHO " running the el-ph calculation...\c" $PH_COMMAND < al.elph.in > al.elph.out check_failure $? $ECHO " done" # # q2r and matdyn # cat > q2r.in << EOF &input zasr='simple', fildyn='al.dyn', flfrc='Al444.fc', la2F=.true. / EOF $ECHO " running q2r...\c" $Q2R_COMMAND < q2r.in > q2r.out check_failure $? $ECHO " done" # # # cat > matdyn.in.freq << EOF &input asr='simple', amass(1)=26.98, flfrc='Al444.fc', flfrq='Al444.freq', la2F=.true., dos=.false. / 19 0.000 0.0 0.0 0.0 0.125 0.0 0.0 0.0 0.250 0.0 0.0 0.0 0.375 0.0 0.0 0.0 0.500 0.0 0.0 0.0 0.750 0.0 0.0 0.0 1.000 0.0 0.0 0.0 0.825 0.125 0.125 0.0 0.750 0.250 0.250 0.0 0.625 0.375 0.375 0.0 0.500 0.500 0.500 0.0 0.325 0.325 0.325 0.0 0.250 0.250 0.250 0.0 0.125 0.125 0.125 0.0 0.000 0.000 0.000 0.0 0.125 0.125 0.000 0.0 0.250 0.250 0.000 0.0 0.325 0.325 0.000 0.0 0.500 0.500 0.000 0.0 EOF $ECHO " running matdyn for frequency calculation...\c" $MATDYN_COMMAND < matdyn.in.freq > matdyn.out.freq check_failure $? $ECHO " done" # # # cat > matdyn.in.dos << EOF &input asr='simple', amass(1)=26.98, flfrc='Al444.fc', flfrq='Al444.freq', la2F=.true., dos=.true. fldos='phonon.dos', nk1=10, nk2=10, nk3=10, ndos=50 / EOF $ECHO " running matdyn for a2F(omega) calculation...\c" $MATDYN_COMMAND < matdyn.in.dos > matdyn.out.dos check_failure $? $ECHO " done" # # # cat > lambda.in << EOF 10 0.12 1 ! emax (something more than highest phonon mode in THz), degauss, smearing method 8 ! Number of q-points for which EPC is calculated, 0.0000000 0.0000000 0.0000000 1.00 ! the first q-point, use kpoints.x program to calculate -0.2500000 -0.2500000 0.2500000 8.00 ! q-points and their weight -0.5000000 -0.5000000 0.5000000 4.00 ! 0.0000000 0.0000000 0.5000000 6.00 ! 4th q-point, qx,qy,qz -0.2500000 -0.2500000 0.7500000 24.00 ! -0.5000000 -0.5000000 1.0000000 12.00 ! 0.0000000 0.0000000 1.0000000 3.00 ! -0.5000000 0.0000000 1.0000000 6.00 ! the last q-point elph. 0.000000. 0.000000. 0.000000 ! elph output file names, elph.-0.250000. 0.250000.-0.250000 ! in the same order as the q-points before elph. 0.500000.-0.500000. 0.500000 elph. 0.000000. 0.500000. 0.000000 elph. 0.750000.-0.250000. 0.750000 elph. 0.500000. 0.000000. 0.500000 elph. 0.000000.-1.000000. 0.000000 elph.-0.500000.-1.000000. 0.000000 0.10 ! \mu the Coloumb coefficient in the modified ! Allen-Dynes formula for T_c (via \omega_log) EOF $ECHO " running lambda.x for lambda calculation...\c" $LAMBDA_COMMAND < lambda.in > lambda.out check_failure $? $ECHO " done" PHonon/examples/example03/README0000644000700200004540000000504212053145632015554 0ustar marsamoscm This example illustrates how to calculate electron-phonon interaction c oefficients, for a (444) Monkhorst-Pack (MP) grid of q-points, in fcc Al. IMPORTANT NOTICE: the calculation of electron-phonon coefficients is tricky. Do not attempt it unless you have a clear idea of the technical problems (e.g. very slow convergence with k-point grid,, divergence at q=>0 for optical modes). Carefully read the relevant literature first. The calculation proceeds as follows (for the meaning of the cited input variables see the appropriate INPUT_* file) 1) make a self-consistent calculation for Al using a dense grid of k-points. The dense grid must contain all k and k+q grid points used in the subsequent electron-phonon calculation and must be dense enough to produce accurate el-phon coefficients (in particular the double-delta integral at Ef is very critical). Note that you have to use unshifted grids (k1=k2=k3=0) only, that include k=0! This example uses a (16 16 16) MP grid. Note that the k-point grids used here are NOT dense enough for a serious calculation!!! The option "la2F=.true." instructs the code to save data into a "a2Fsave" file, subsequently read during the el-phon calculation (input=al.scf.fit.in, output=al.scf.fit.out) 2) make a self-consistent calculation for Al using a grid of k-points that is suitable for good self-consistency and phonon calculation. This example uses a (888) MP grid. (input=al.scf.in, output=al.scf.out) 3) make the phonon and electron-phonon calculation for the grid of q-points. Specify elph=.true., and the name of a file where the derivative of the potential is stored "fildvscf". This example uses a (444) MP grid of q-points (nq1=4, nq2=4, nq3=4). The output contains the results for the el-ph coefficient at each q-point lambda(q), gamma(q), and the double-delta integral at several values of the gaussian broadening (set in file PH/elphon.f90). These are useful for convergence testing. (input=al.elph.in, output=al.elph.out) The results are also written into output files "a2Fq2r.*", one per value of the gaussian broadening, for further use. 4) Bring to r-space both force constants and el-phon coefficients using "q2r.x" Output in files "a2Fmatdyn.*", one per value of the gaussian broadening 5) Calculate gamma on selected lines using "matdyn.x" (dos=.false.) 6) Calculate lambda coefficient (in file "lambda") and the a^2F(omega) function using "matdyn.x" (dos=.true.) 7) Calculate lambda coefficient (in "lambda.out") and Tc using "lambda.x" PHonon/examples/Partial_example/0000755000700200004540000000000012053440301016173 5ustar marsamoscmPHonon/examples/Partial_example/reference/0000755000700200004540000000000012053440303020133 5ustar marsamoscmPHonon/examples/Partial_example/reference/ch4.phE.out20000644000700200004540000002530512053145633022154 0ustar marsamoscm Program PHONON v.5.0.1 (svn rev. 9247) starts on 2Aug2012 at 14:37:11 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/pool = 4 Ultrasoft (Vanderbilt) Pseudopotentials Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 1345 447 109 74114 14257 1779 Max 1347 448 110 74115 14270 1784 Sum 5385 1789 437 296459 57051 7123 negative rho (up, down): 0.353E-04 0.000E+00 1 / 1 q-points for this run, from 1 to 1: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 Calculation of q = 0.0000000 0.0000000 0.0000000 Restart in Phonon calculation bravais-lattice index = 1 lattice parameter (alat) = 15.0000 a.u. unit-cell volume = 3375.0000 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 2 kinetic-energy cut-off = 25.0000 Ry charge density cut-off = 300.0000 Ry convergence threshold = 4.0E-17 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 15.00000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.0000 0.0000 0.0000 ) a(2) = ( 0.0000 1.0000 0.0000 ) a(3) = ( 0.0000 0.0000 1.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.0000 0.0000 0.0000 ) b(2) = ( 0.0000 1.0000 0.0000 ) b(3) = ( 0.0000 0.0000 1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 H 1.0079 tau( 1) = ( 0.08073 0.08073 0.08073 ) 2 H 1.0079 tau( 2) = ( -0.08073 -0.08073 0.08073 ) 3 H 1.0079 tau( 3) = ( 0.08073 -0.08073 -0.08073 ) 4 H 1.0079 tau( 4) = ( -0.08073 0.08073 -0.08073 ) 5 C 12.0107 tau( 5) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 25 Sym.Ops. (with q -> -q+G ) G cutoff = 1709.7950 ( 74115 G-vectors) FFT grid: ( 90, 90, 90) G cutoff = 569.9317 ( 14270 G-vectors) smooth grid: ( 48, 48, 48) number of k points= 1 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 PseudoPot. # 1 for H read from file: /scratch/dalcorso_sissa/trunk/espresso/pseudo/H.pz-kjpaw.UPF MD5 check sum: 5a3ad6775a45f7066ff8d67f53801457 Pseudo is Projector augmented-wave, Zval = 1.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Shape of augmentation charge: PSQ Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /scratch/dalcorso_sissa/trunk/espresso/pseudo/C.pz-kjpaw.UPF MD5 check sum: 0f094c1cedf4a8d3793b3f013992e5d1 Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Shape of augmentation charge: BESSEL Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A_1 G_1 P_1 Not done in this run Representation 2 2 modes -E G_12 P_3 To be done Representation 3 3 modes -T_1 G_25 P_5 Not done in this run Representation 4 3 modes -T_2 G_15 P_4 Not done in this run Representation 5 3 modes -T_2 G_15 P_4 Not done in this run Representation 6 3 modes -T_2 G_15 P_4 Not done in this run Compute atoms: 1, 2, 3, 4, PHONON : 9.94s CPU 10.43s WALL Representation # 2 modes # 2 3 Self-consistent Calculation iter # 2 total cpu time : 13.5 secs av.it.: 10.0 thresh= 0.145E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.152E-10 iter # 3 total cpu time : 17.4 secs av.it.: 10.0 thresh= 0.390E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.126E-12 iter # 4 total cpu time : 20.3 secs av.it.: 10.0 thresh= 0.355E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.816E-15 iter # 5 total cpu time : 23.2 secs av.it.: 10.0 thresh= 0.286E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.196E-16 End of self-consistent calculation Convergence has been achieved Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** omega( 1) = -0.000001 [THz] = -0.000030 [cm-1] omega( 2) = -0.000001 [THz] = -0.000023 [cm-1] omega( 3) = -0.000001 [THz] = -0.000023 [cm-1] omega( 4) = -0.000000 [THz] = -0.000014 [cm-1] omega( 5) = -0.000000 [THz] = -0.000010 [cm-1] omega( 6) = -0.000000 [THz] = -0.000004 [cm-1] omega( 7) = -0.000000 [THz] = -0.000003 [cm-1] omega( 8) = 0.000000 [THz] = 0.000000 [cm-1] omega( 9) = 0.000000 [THz] = 0.000008 [cm-1] omega(10) = 0.000000 [THz] = 0.000016 [cm-1] omega(11) = 0.000001 [THz] = 0.000020 [cm-1] omega(12) = 0.000001 [THz] = 0.000024 [cm-1] omega(13) = 0.000001 [THz] = 0.000031 [cm-1] omega(14) = 43.568742 [THz] = 1453.296785 [cm-1] omega(15) = 43.568742 [THz] = 1453.296785 [cm-1] ************************************************************************** Mode symmetry, T_d (-43m) point group: omega( 14 - 15) = 1453.3 [cm-1] --> E G_12 P_3 R ************************************************************************** PHONON : 22.13s CPU 24.03s WALL INITIALIZATION: phq_setup : 0.08s CPU 0.43s WALL ( 1 calls) phq_init : 8.69s CPU 8.79s WALL ( 1 calls) phq_init : 8.69s CPU 8.79s WALL ( 1 calls) set_drhoc : 2.59s CPU 2.60s WALL ( 1 calls) init_vloc : 0.07s CPU 0.07s WALL ( 1 calls) init_us_1 : 0.18s CPU 0.18s WALL ( 1 calls) newd : 0.25s CPU 0.25s WALL ( 1 calls) drho : 2.29s CPU 2.39s WALL ( 1 calls) DYNAMICAL MATRIX: phqscf : 12.18s CPU 13.58s WALL ( 1 calls) dynmatrix : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 12.18s CPU 13.58s WALL ( 1 calls) solve_linter : 12.13s CPU 13.51s WALL ( 1 calls) drhodv : 0.04s CPU 0.04s WALL ( 1 calls) phqscf : 12.18s CPU 13.58s WALL ( 1 calls) solve_linter : 12.13s CPU 13.51s WALL ( 1 calls) solve_linter : 12.13s CPU 13.51s WALL ( 1 calls) ortho : 0.00s CPU 0.01s WALL ( 8 calls) cgsolve : 1.35s CPU 1.36s WALL ( 8 calls) incdrhoscf : 0.07s CPU 0.08s WALL ( 8 calls) addusddens : 2.86s CPU 2.90s WALL ( 10 calls) vpsifft : 0.06s CPU 0.07s WALL ( 8 calls) dv_of_drho : 0.66s CPU 0.66s WALL ( 8 calls) mix_pot : 0.18s CPU 0.35s WALL ( 4 calls) psymdvscf : 6.02s CPU 6.05s WALL ( 4 calls) newdq : 1.29s CPU 1.31s WALL ( 4 calls) adddvscf : 0.00s CPU 0.00s WALL ( 8 calls) drhodvus : 0.05s CPU 0.08s WALL ( 1 calls) cgsolve : 1.35s CPU 1.36s WALL ( 8 calls) ch_psi : 1.31s CPU 1.34s WALL ( 90 calls) ch_psi : 1.31s CPU 1.34s WALL ( 90 calls) h_psiq : 1.24s CPU 1.25s WALL ( 90 calls) last : 0.07s CPU 0.08s WALL ( 90 calls) h_psiq : 1.24s CPU 1.25s WALL ( 90 calls) firstfft : 0.79s CPU 0.80s WALL ( 329 calls) secondfft : 0.32s CPU 0.31s WALL ( 329 calls) add_vuspsi : 0.03s CPU 0.04s WALL ( 90 calls) incdrhoscf : 0.07s CPU 0.08s WALL ( 8 calls) addusdbec : 0.01s CPU 0.01s WALL ( 23 calls) drhodvus : 0.05s CPU 0.08s WALL ( 1 calls) General routines calbec : 0.09s CPU 0.10s WALL ( 223 calls) fft : 2.16s CPU 2.18s WALL ( 134 calls) ffts : 0.09s CPU 0.09s WALL ( 64 calls) fftw : 0.85s CPU 0.86s WALL ( 850 calls) cinterpolate : 0.64s CPU 0.66s WALL ( 33 calls) davcio : 0.00s CPU 1.22s WALL ( 90 calls) write_rec : 0.03s CPU 0.12s WALL ( 5 calls) PHonon/examples/Partial_example/reference/ch4.phG.out0000644000700200004540000004051412053145633022073 0ustar marsamoscm Program PHONON v.5.0.1 (svn rev. 9247) starts on 2Aug2012 at 14:33: 0 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/pool = 4 Ultrasoft (Vanderbilt) Pseudopotentials Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 1345 447 109 74114 14257 1779 Max 1347 448 110 74115 14270 1784 Sum 5385 1789 437 296459 57051 7123 negative rho (up, down): 0.353E-04 0.000E+00 Calculation of q = 0.0000000 0.0000000 0.0000000 bravais-lattice index = 1 lattice parameter (alat) = 15.0000 a.u. unit-cell volume = 3375.0000 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 2 kinetic-energy cut-off = 25.0000 Ry charge density cut-off = 300.0000 Ry convergence threshold = 4.0E-17 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 15.00000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.0000 0.0000 0.0000 ) a(2) = ( 0.0000 1.0000 0.0000 ) a(3) = ( 0.0000 0.0000 1.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.0000 0.0000 0.0000 ) b(2) = ( 0.0000 1.0000 0.0000 ) b(3) = ( 0.0000 0.0000 1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 H 1.0079 tau( 1) = ( 0.08073 0.08073 0.08073 ) 2 H 1.0079 tau( 2) = ( -0.08073 -0.08073 0.08073 ) 3 H 1.0079 tau( 3) = ( 0.08073 -0.08073 -0.08073 ) 4 H 1.0079 tau( 4) = ( -0.08073 0.08073 -0.08073 ) 5 C 12.0107 tau( 5) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 25 Sym.Ops. (with q -> -q+G ) G cutoff = 1709.7950 ( 74115 G-vectors) FFT grid: ( 90, 90, 90) G cutoff = 569.9317 ( 14270 G-vectors) smooth grid: ( 48, 48, 48) number of k points= 1 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 PseudoPot. # 1 for H read from file: /scratch/dalcorso_sissa/trunk/espresso/pseudo/H.pz-kjpaw.UPF MD5 check sum: 5a3ad6775a45f7066ff8d67f53801457 Pseudo is Projector augmented-wave, Zval = 1.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Shape of augmentation charge: PSQ Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /scratch/dalcorso_sissa/trunk/espresso/pseudo/C.pz-kjpaw.UPF MD5 check sum: 0f094c1cedf4a8d3793b3f013992e5d1 Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Shape of augmentation charge: BESSEL Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A_1 G_1 P_1 To be done Representation 2 2 modes -E G_12 P_3 To be done Representation 3 3 modes -T_1 G_25 P_5 To be done Representation 4 3 modes -T_2 G_15 P_4 To be done Representation 5 3 modes -T_2 G_15 P_4 To be done Representation 6 3 modes -T_2 G_15 P_4 To be done Alpha used in Ewald sum = 2.8000 negative rho (up, down): 0.353E-04 0.000E+00 PHONON : 21.03s CPU 21.22s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 22.6 secs av.it.: 5.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.137E-07 iter # 2 total cpu time : 24.2 secs av.it.: 10.0 thresh= 0.117E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.934E-08 iter # 3 total cpu time : 25.7 secs av.it.: 10.0 thresh= 0.966E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.290E-10 iter # 4 total cpu time : 27.3 secs av.it.: 9.0 thresh= 0.538E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.642E-11 iter # 5 total cpu time : 28.9 secs av.it.: 9.0 thresh= 0.253E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.158E-13 iter # 6 total cpu time : 30.5 secs av.it.: 10.0 thresh= 0.126E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.680E-16 iter # 7 total cpu time : 32.0 secs av.it.: 10.0 thresh= 0.824E-09 alpha_mix = 0.700 |ddv_scf|^2 = 0.216E-18 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 35.2 secs av.it.: 4.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.209E-09 iter # 2 total cpu time : 38.1 secs av.it.: 10.0 thresh= 0.145E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.152E-10 iter # 3 total cpu time : 41.0 secs av.it.: 10.0 thresh= 0.390E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.126E-12 iter # 4 total cpu time : 45.1 secs av.it.: 10.0 thresh= 0.355E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.816E-15 iter # 5 total cpu time : 47.9 secs av.it.: 10.0 thresh= 0.286E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.196E-16 End of self-consistent calculation Convergence has been achieved Representation # 3 modes # 4 5 6 Self-consistent Calculation iter # 1 total cpu time : 53.5 secs av.it.: 4.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.513E-10 iter # 2 total cpu time : 58.0 secs av.it.: 10.0 thresh= 0.716E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.506E-11 iter # 3 total cpu time : 62.5 secs av.it.: 11.0 thresh= 0.225E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.253E-14 iter # 4 total cpu time : 67.1 secs av.it.: 11.0 thresh= 0.503E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.148E-15 iter # 5 total cpu time : 71.6 secs av.it.: 11.0 thresh= 0.122E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.125E-18 End of self-consistent calculation Convergence has been achieved Representation # 4 modes # 7 8 9 Self-consistent Calculation iter # 1 total cpu time : 76.9 secs av.it.: 5.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.127E-09 iter # 2 total cpu time : 81.5 secs av.it.: 13.0 thresh= 0.113E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.760E-11 iter # 3 total cpu time : 87.1 secs av.it.: 12.3 thresh= 0.276E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.174E-12 iter # 4 total cpu time : 93.5 secs av.it.: 12.3 thresh= 0.417E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.738E-14 iter # 5 total cpu time : 98.4 secs av.it.: 12.0 thresh= 0.859E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.131E-15 iter # 6 total cpu time : 103.7 secs av.it.: 11.0 thresh= 0.115E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.170E-17 End of self-consistent calculation Convergence has been achieved Representation # 5 modes # 10 11 12 Self-consistent Calculation iter # 1 total cpu time : 109.0 secs av.it.: 6.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.203E-07 iter # 2 total cpu time : 113.6 secs av.it.: 11.0 thresh= 0.143E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.191E-08 iter # 3 total cpu time : 119.3 secs av.it.: 11.0 thresh= 0.436E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.813E-10 iter # 4 total cpu time : 123.9 secs av.it.: 11.0 thresh= 0.902E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.537E-13 iter # 5 total cpu time : 129.7 secs av.it.: 11.0 thresh= 0.232E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.104E-14 iter # 6 total cpu time : 135.8 secs av.it.: 11.0 thresh= 0.322E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.159E-17 End of self-consistent calculation Convergence has been achieved Representation # 6 modes # 13 14 15 Self-consistent Calculation iter # 1 total cpu time : 141.1 secs av.it.: 4.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.258E-09 iter # 2 total cpu time : 145.7 secs av.it.: 12.0 thresh= 0.161E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.177E-10 iter # 3 total cpu time : 151.7 secs av.it.: 12.0 thresh= 0.420E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.946E-12 iter # 4 total cpu time : 156.3 secs av.it.: 12.0 thresh= 0.973E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.303E-14 iter # 5 total cpu time : 163.0 secs av.it.: 12.0 thresh= 0.550E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.130E-15 iter # 6 total cpu time : 168.5 secs av.it.: 12.0 thresh= 0.114E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.170E-17 End of self-consistent calculation Convergence has been achieved Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** omega( 1) = -1.466953 [THz] = -48.932280 [cm-1] omega( 2) = -1.466953 [THz] = -48.932280 [cm-1] omega( 3) = -1.466953 [THz] = -48.932280 [cm-1] omega( 4) = 0.321883 [THz] = 10.736866 [cm-1] omega( 5) = 0.321883 [THz] = 10.736866 [cm-1] omega( 6) = 0.321883 [THz] = 10.736866 [cm-1] omega( 7) = 36.653600 [THz] = 1222.632503 [cm-1] omega( 8) = 36.653600 [THz] = 1222.632503 [cm-1] omega( 9) = 36.653600 [THz] = 1222.632503 [cm-1] omega(10) = 43.568742 [THz] = 1453.296785 [cm-1] omega(11) = 43.568742 [THz] = 1453.296785 [cm-1] omega(12) = 88.949905 [THz] = 2967.049474 [cm-1] omega(13) = 92.668311 [THz] = 3091.082145 [cm-1] omega(14) = 92.668311 [THz] = 3091.082145 [cm-1] omega(15) = 92.668311 [THz] = 3091.082145 [cm-1] ************************************************************************** Mode symmetry, T_d (-43m) point group: omega( 1 - 3) = -48.9 [cm-1] --> T_1 G_25 P_5 omega( 4 - 6) = 10.7 [cm-1] --> T_2 G_15 P_4 I+R omega( 7 - 9) = 1222.6 [cm-1] --> T_2 G_15 P_4 I+R omega( 10 - 11) = 1453.3 [cm-1] --> E G_12 P_3 R omega( 12 - 12) = 2967.0 [cm-1] --> A_1 G_1 P_1 R omega( 13 - 15) = 3091.1 [cm-1] --> T_2 G_15 P_4 I+R ************************************************************************** PHONON : 2m33.33s CPU 2m49.73s WALL INITIALIZATION: phq_setup : 0.08s CPU 0.08s WALL ( 1 calls) phq_init : 19.77s CPU 19.93s WALL ( 1 calls) phq_init : 19.77s CPU 19.93s WALL ( 1 calls) set_drhoc : 7.79s CPU 7.79s WALL ( 3 calls) init_vloc : 0.07s CPU 0.07s WALL ( 1 calls) init_us_1 : 0.17s CPU 0.18s WALL ( 1 calls) newd : 0.25s CPU 0.25s WALL ( 1 calls) dvanqq : 5.30s CPU 5.31s WALL ( 1 calls) drho : 2.29s CPU 2.43s WALL ( 1 calls) DYNAMICAL MATRIX: dynmat0 : 5.81s CPU 5.81s WALL ( 1 calls) phqscf : 132.29s CPU 148.49s WALL ( 1 calls) dynmatrix : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 132.29s CPU 148.49s WALL ( 1 calls) solve_linter : 131.98s CPU 147.44s WALL ( 6 calls) drhodv : 0.26s CPU 0.26s WALL ( 6 calls) dynmat0 : 5.81s CPU 5.81s WALL ( 1 calls) dynmat_us : 0.25s CPU 0.25s WALL ( 1 calls) d2ionq : 0.25s CPU 0.25s WALL ( 1 calls) dynmatcc : 5.29s CPU 5.29s WALL ( 1 calls) dynmat_us : 0.25s CPU 0.25s WALL ( 1 calls) addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 132.29s CPU 148.49s WALL ( 1 calls) solve_linter : 131.98s CPU 147.44s WALL ( 6 calls) solve_linter : 131.98s CPU 147.44s WALL ( 6 calls) dvqpsi_us : 0.16s CPU 0.17s WALL ( 15 calls) ortho : 0.07s CPU 0.07s WALL ( 86 calls) cgsolve : 14.49s CPU 14.66s WALL ( 86 calls) incdrhoscf : 0.79s CPU 0.80s WALL ( 86 calls) addusddens : 11.81s CPU 12.07s WALL ( 41 calls) vpsifft : 0.58s CPU 0.58s WALL ( 71 calls) dv_of_drho : 7.09s CPU 7.11s WALL ( 86 calls) mix_pot : 2.60s CPU 10.46s WALL ( 35 calls) psymdvscf : 68.49s CPU 69.10s WALL ( 35 calls) newdq : 13.75s CPU 13.79s WALL ( 35 calls) adddvscf : 0.03s CPU 0.02s WALL ( 71 calls) drhodvus : 0.35s CPU 0.52s WALL ( 6 calls) dvqpsi_us : 0.16s CPU 0.17s WALL ( 15 calls) dvqpsi_us_on : 0.01s CPU 0.01s WALL ( 15 calls) cgsolve : 14.49s CPU 14.66s WALL ( 86 calls) ch_psi : 14.20s CPU 14.37s WALL ( 978 calls) ch_psi : 14.20s CPU 14.37s WALL ( 978 calls) h_psiq : 13.39s CPU 13.53s WALL ( 978 calls) last : 0.78s CPU 0.80s WALL ( 978 calls) h_psiq : 13.39s CPU 13.53s WALL ( 978 calls) firstfft : 8.63s CPU 8.70s WALL ( 3604 calls) secondfft : 3.21s CPU 3.29s WALL ( 3604 calls) add_vuspsi : 0.41s CPU 0.41s WALL ( 978 calls) incdrhoscf : 0.79s CPU 0.80s WALL ( 86 calls) addusdbec : 0.05s CPU 0.05s WALL ( 101 calls) drhodvus : 0.35s CPU 0.52s WALL ( 6 calls) General routines calbec : 0.63s CPU 0.66s WALL ( 2213 calls) fft : 15.64s CPU 15.70s WALL ( 967 calls) ffts : 0.43s CPU 0.43s WALL ( 308 calls) fftw : 8.46s CPU 8.58s WALL ( 8648 calls) cinterpolate : 3.71s CPU 3.76s WALL ( 187 calls) davcio : 0.01s CPU 5.85s WALL ( 666 calls) write_rec : 0.29s CPU 7.19s WALL ( 41 calls) PHonon/examples/Partial_example/reference/ch4.phA1.out0000644000700200004540000002732612053145633022154 0ustar marsamoscm Program PHONON v.5.0.1 (svn rev. 9247) starts on 2Aug2012 at 14:35:50 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/pool = 4 Ultrasoft (Vanderbilt) Pseudopotentials Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 1345 447 109 74114 14257 1779 Max 1347 448 110 74115 14270 1784 Sum 5385 1789 437 296459 57051 7123 negative rho (up, down): 0.353E-04 0.000E+00 Calculation of q = 0.0000000 0.0000000 0.0000000 bravais-lattice index = 1 lattice parameter (alat) = 15.0000 a.u. unit-cell volume = 3375.0000 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 2 kinetic-energy cut-off = 25.0000 Ry charge density cut-off = 300.0000 Ry convergence threshold = 4.0E-17 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 15.00000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.0000 0.0000 0.0000 ) a(2) = ( 0.0000 1.0000 0.0000 ) a(3) = ( 0.0000 0.0000 1.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.0000 0.0000 0.0000 ) b(2) = ( 0.0000 1.0000 0.0000 ) b(3) = ( 0.0000 0.0000 1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 H 1.0079 tau( 1) = ( 0.08073 0.08073 0.08073 ) 2 H 1.0079 tau( 2) = ( -0.08073 -0.08073 0.08073 ) 3 H 1.0079 tau( 3) = ( 0.08073 -0.08073 -0.08073 ) 4 H 1.0079 tau( 4) = ( -0.08073 0.08073 -0.08073 ) 5 C 12.0107 tau( 5) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 25 Sym.Ops. (with q -> -q+G ) G cutoff = 1709.7950 ( 74115 G-vectors) FFT grid: ( 90, 90, 90) G cutoff = 569.9317 ( 14270 G-vectors) smooth grid: ( 48, 48, 48) number of k points= 1 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 PseudoPot. # 1 for H read from file: /scratch/dalcorso_sissa/trunk/espresso/pseudo/H.pz-kjpaw.UPF MD5 check sum: 5a3ad6775a45f7066ff8d67f53801457 Pseudo is Projector augmented-wave, Zval = 1.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Shape of augmentation charge: PSQ Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /scratch/dalcorso_sissa/trunk/espresso/pseudo/C.pz-kjpaw.UPF MD5 check sum: 0f094c1cedf4a8d3793b3f013992e5d1 Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Shape of augmentation charge: BESSEL Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A_1 G_1 P_1 To be done Representation 2 2 modes -E G_12 P_3 Not done in this run Representation 3 3 modes -T_1 G_25 P_5 Not done in this run Representation 4 3 modes -T_2 G_15 P_4 Not done in this run Representation 5 3 modes -T_2 G_15 P_4 Not done in this run Representation 6 3 modes -T_2 G_15 P_4 Not done in this run Compute atoms: 1, 2, 3, 4, Alpha used in Ewald sum = 2.8000 negative rho (up, down): 0.353E-04 0.000E+00 PHONON : 21.03s CPU 21.23s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 22.7 secs av.it.: 5.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.137E-07 iter # 2 total cpu time : 24.2 secs av.it.: 10.0 thresh= 0.117E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.934E-08 iter # 3 total cpu time : 25.8 secs av.it.: 10.0 thresh= 0.966E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.290E-10 iter # 4 total cpu time : 27.3 secs av.it.: 9.0 thresh= 0.538E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.642E-11 iter # 5 total cpu time : 28.9 secs av.it.: 9.0 thresh= 0.253E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.158E-13 iter # 6 total cpu time : 31.1 secs av.it.: 10.0 thresh= 0.126E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.680E-16 iter # 7 total cpu time : 32.6 secs av.it.: 10.0 thresh= 0.824E-09 alpha_mix = 0.700 |ddv_scf|^2 = 0.216E-18 End of self-consistent calculation Convergence has been achieved Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** omega( 1) = -0.000002 [THz] = -0.000051 [cm-1] omega( 2) = -0.000001 [THz] = -0.000044 [cm-1] omega( 3) = -0.000001 [THz] = -0.000018 [cm-1] omega( 4) = -0.000000 [THz] = -0.000012 [cm-1] omega( 5) = -0.000000 [THz] = -0.000012 [cm-1] omega( 6) = 0.000000 [THz] = 0.000000 [cm-1] omega( 7) = 0.000000 [THz] = 0.000006 [cm-1] omega( 8) = 0.000001 [THz] = 0.000018 [cm-1] omega( 9) = 0.000001 [THz] = 0.000022 [cm-1] omega(10) = 0.000001 [THz] = 0.000028 [cm-1] omega(11) = 0.000001 [THz] = 0.000029 [cm-1] omega(12) = 0.000001 [THz] = 0.000038 [cm-1] omega(13) = 0.000001 [THz] = 0.000044 [cm-1] omega(14) = 0.000002 [THz] = 0.000051 [cm-1] omega(15) = 88.949905 [THz] = 2967.049474 [cm-1] ************************************************************************** Mode symmetry, T_d (-43m) point group: omega( 15 - 15) = 2967.0 [cm-1] --> A_1 G_1 P_1 R ************************************************************************** PHONON : 31.94s CPU 33.05s WALL INITIALIZATION: phq_setup : 0.08s CPU 0.08s WALL ( 1 calls) phq_init : 19.78s CPU 19.94s WALL ( 1 calls) phq_init : 19.78s CPU 19.94s WALL ( 1 calls) set_drhoc : 7.82s CPU 7.82s WALL ( 3 calls) init_vloc : 0.07s CPU 0.07s WALL ( 1 calls) init_us_1 : 0.18s CPU 0.18s WALL ( 1 calls) newd : 0.25s CPU 0.25s WALL ( 1 calls) dvanqq : 5.31s CPU 5.31s WALL ( 1 calls) drho : 2.28s CPU 2.43s WALL ( 1 calls) DYNAMICAL MATRIX: dynmat0 : 5.81s CPU 5.81s WALL ( 1 calls) phqscf : 10.89s CPU 11.80s WALL ( 1 calls) dynmatrix : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 10.89s CPU 11.80s WALL ( 1 calls) solve_linter : 10.85s CPU 11.75s WALL ( 1 calls) drhodv : 0.04s CPU 0.04s WALL ( 1 calls) dynmat0 : 5.81s CPU 5.81s WALL ( 1 calls) dynmat_us : 0.25s CPU 0.25s WALL ( 1 calls) d2ionq : 0.25s CPU 0.25s WALL ( 1 calls) dynmatcc : 5.30s CPU 5.30s WALL ( 1 calls) dynmat_us : 0.25s CPU 0.25s WALL ( 1 calls) addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 10.89s CPU 11.80s WALL ( 1 calls) solve_linter : 10.85s CPU 11.75s WALL ( 1 calls) solve_linter : 10.85s CPU 11.75s WALL ( 1 calls) dvqpsi_us : 0.01s CPU 0.01s WALL ( 1 calls) ortho : 0.01s CPU 0.01s WALL ( 7 calls) cgsolve : 1.09s CPU 1.10s WALL ( 7 calls) incdrhoscf : 0.06s CPU 0.07s WALL ( 7 calls) addusddens : 3.17s CPU 3.22s WALL ( 13 calls) vpsifft : 0.05s CPU 0.05s WALL ( 6 calls) dv_of_drho : 0.57s CPU 0.58s WALL ( 7 calls) mix_pot : 0.18s CPU 0.36s WALL ( 7 calls) psymdvscf : 5.22s CPU 5.23s WALL ( 7 calls) newdq : 1.24s CPU 1.26s WALL ( 7 calls) adddvscf : 0.00s CPU 0.00s WALL ( 6 calls) drhodvus : 0.03s CPU 0.06s WALL ( 1 calls) dvqpsi_us : 0.01s CPU 0.01s WALL ( 1 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 1 calls) cgsolve : 1.09s CPU 1.10s WALL ( 7 calls) ch_psi : 1.07s CPU 1.08s WALL ( 70 calls) ch_psi : 1.07s CPU 1.08s WALL ( 70 calls) h_psiq : 1.01s CPU 1.02s WALL ( 70 calls) last : 0.06s CPU 0.06s WALL ( 70 calls) h_psiq : 1.01s CPU 1.02s WALL ( 70 calls) firstfft : 0.64s CPU 0.65s WALL ( 270 calls) secondfft : 0.25s CPU 0.25s WALL ( 270 calls) add_vuspsi : 0.03s CPU 0.03s WALL ( 70 calls) incdrhoscf : 0.06s CPU 0.07s WALL ( 7 calls) addusdbec : 0.01s CPU 0.01s WALL ( 22 calls) drhodvus : 0.03s CPU 0.06s WALL ( 1 calls) General routines calbec : 0.06s CPU 0.06s WALL ( 183 calls) fft : 1.80s CPU 1.81s WALL ( 111 calls) ffts : 0.09s CPU 0.09s WALL ( 61 calls) fftw : 0.70s CPU 0.71s WALL ( 716 calls) cinterpolate : 0.55s CPU 0.57s WALL ( 29 calls) davcio : 0.00s CPU 0.29s WALL ( 109 calls) write_rec : 0.05s CPU 0.67s WALL ( 8 calls) PHonon/examples/Partial_example/reference/ch4.scf.out0000644000700200004540000004557212053145633022141 0ustar marsamoscm Program PWSCF v.5.0.1 (svn rev. 9247) starts on 2Aug2012 at 14:36:25 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/pool = 4 Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Waiting for input... Reading input from standard input Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 1345 447 109 74114 14257 1779 Max 1347 448 110 74115 14270 1784 Sum 5385 1789 437 296459 57051 7123 bravais-lattice index = 1 lattice parameter (alat) = 15.0000 a.u. unit-cell volume = 3375.0000 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 25.0000 Ry charge density cutoff = 300.0000 Ry convergence threshold = 1.0E-10 mixing beta = 0.5000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 15.000000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for H read from file: /scratch/dalcorso_sissa/trunk/espresso/pseudo/H.pz-kjpaw.UPF MD5 check sum: cc591b1df2b23d1817e99afd75b23f5a Pseudo is Projector augmented-wave, Zval = 1.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Shape of augmentation charge: PSQ Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /scratch/dalcorso_sissa/trunk/espresso/pseudo/C.pz-kjpaw.UPF MD5 check sum: 414e6e825ae75add557e798061b49a04 Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Shape of augmentation charge: BESSEL Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential H 1.00 1.00794 H( 1.00) C 4.00 12.01070 C( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 H tau( 1) = ( 0.0807289 0.0807289 0.0807289 ) 2 H tau( 2) = ( -0.0807289 -0.0807289 0.0807289 ) 3 H tau( 3) = ( 0.0807289 -0.0807289 -0.0807289 ) 4 H tau( 4) = ( -0.0807289 0.0807289 -0.0807289 ) 5 C tau( 5) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 1 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 Dense grid: 296459 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 57051 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 1781, 4) NL pseudopotentials 0.43 Mb ( 1781, 16) Each V/rho on FFT grid 2.84 Mb ( 186300) Each G-vector array 0.57 Mb ( 74115) G-vector shells 0.01 Mb ( 1428) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.43 Mb ( 1781, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 16, 4) Arrays for rho mixing 22.74 Mb ( 186300, 8) Initial potential from superposition of free atoms starting charge 7.99992, renormalised to 8.00000 negative rho (up, down): 0.442E-04 0.000E+00 Starting wfc are 20 randomized atomic wfcs Checking if some PAW data can be deallocated... total cpu time spent up to now is 1.3 secs per-process dynamical memory: 42.1 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 0.264E-05 0.000E+00 total cpu time spent up to now is 2.1 secs total energy = -22.27283513 Ry Harris-Foulkes estimate = -22.67829827 Ry estimated scf accuracy < 0.68751709 Ry iteration # 2 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 8.59E-03, avg # of iterations = 2.0 negative rho (up, down): 0.435E-04 0.000E+00 total cpu time spent up to now is 2.8 secs total energy = -22.41154025 Ry Harris-Foulkes estimate = -22.43146464 Ry estimated scf accuracy < 0.04802652 Ry iteration # 3 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 6.00E-04, avg # of iterations = 2.0 negative rho (up, down): 0.189E-02 0.000E+00 total cpu time spent up to now is 3.5 secs total energy = -22.41102948 Ry Harris-Foulkes estimate = -22.41711679 Ry estimated scf accuracy < 0.01284940 Ry iteration # 4 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.61E-04, avg # of iterations = 2.0 negative rho (up, down): 0.392E-03 0.000E+00 total cpu time spent up to now is 4.2 secs total energy = -22.41205738 Ry Harris-Foulkes estimate = -22.41428968 Ry estimated scf accuracy < 0.00499856 Ry iteration # 5 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 6.25E-05, avg # of iterations = 1.0 negative rho (up, down): 0.214E-03 0.000E+00 total cpu time spent up to now is 4.9 secs total energy = -22.41225861 Ry Harris-Foulkes estimate = -22.41238422 Ry estimated scf accuracy < 0.00048908 Ry iteration # 6 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 6.11E-06, avg # of iterations = 2.0 negative rho (up, down): 0.973E-04 0.000E+00 total cpu time spent up to now is 5.6 secs total energy = -22.41231863 Ry Harris-Foulkes estimate = -22.41234584 Ry estimated scf accuracy < 0.00007555 Ry iteration # 7 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 9.44E-07, avg # of iterations = 2.0 negative rho (up, down): 0.502E-04 0.000E+00 total cpu time spent up to now is 6.3 secs total energy = -22.41233194 Ry Harris-Foulkes estimate = -22.41233384 Ry estimated scf accuracy < 0.00000811 Ry iteration # 8 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.01E-07, avg # of iterations = 1.0 negative rho (up, down): 0.379E-04 0.000E+00 total cpu time spent up to now is 7.0 secs total energy = -22.41233172 Ry Harris-Foulkes estimate = -22.41233241 Ry estimated scf accuracy < 0.00000654 Ry iteration # 9 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 8.18E-08, avg # of iterations = 1.0 negative rho (up, down): 0.353E-04 0.000E+00 total cpu time spent up to now is 7.8 secs total energy = -22.41233025 Ry Harris-Foulkes estimate = -22.41233183 Ry estimated scf accuracy < 0.00000591 Ry iteration # 10 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 7.38E-08, avg # of iterations = 1.0 negative rho (up, down): 0.350E-04 0.000E+00 total cpu time spent up to now is 8.5 secs total energy = -22.41233028 Ry Harris-Foulkes estimate = -22.41233044 Ry estimated scf accuracy < 0.00000255 Ry iteration # 11 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.19E-08, avg # of iterations = 1.0 negative rho (up, down): 0.352E-04 0.000E+00 total cpu time spent up to now is 9.2 secs total energy = -22.41233041 Ry Harris-Foulkes estimate = -22.41233032 Ry estimated scf accuracy < 0.00000206 Ry iteration # 12 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.58E-08, avg # of iterations = 1.0 negative rho (up, down): 0.351E-04 0.000E+00 total cpu time spent up to now is 10.0 secs total energy = -22.41233036 Ry Harris-Foulkes estimate = -22.41233041 Ry estimated scf accuracy < 0.00000206 Ry iteration # 13 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.57E-08, avg # of iterations = 2.0 negative rho (up, down): 0.352E-04 0.000E+00 total cpu time spent up to now is 10.7 secs total energy = -22.41233154 Ry Harris-Foulkes estimate = -22.41233105 Ry estimated scf accuracy < 0.00000022 Ry iteration # 14 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.80E-09, avg # of iterations = 3.0 negative rho (up, down): 0.353E-04 0.000E+00 total cpu time spent up to now is 11.5 secs total energy = -22.41233117 Ry Harris-Foulkes estimate = -22.41233164 Ry estimated scf accuracy < 0.00000120 Ry iteration # 15 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.80E-09, avg # of iterations = 1.0 negative rho (up, down): 0.353E-04 0.000E+00 total cpu time spent up to now is 12.2 secs total energy = -22.41233082 Ry Harris-Foulkes estimate = -22.41233118 Ry estimated scf accuracy < 0.00000070 Ry iteration # 16 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.80E-09, avg # of iterations = 2.0 negative rho (up, down): 0.353E-04 0.000E+00 total cpu time spent up to now is 13.0 secs total energy = -22.41233098 Ry Harris-Foulkes estimate = -22.41233099 Ry estimated scf accuracy < 0.00000001 Ry iteration # 17 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 2.0 negative rho (up, down): 0.353E-04 0.000E+00 total cpu time spent up to now is 13.7 secs total energy = -22.41233099 Ry Harris-Foulkes estimate = -22.41233099 Ry estimated scf accuracy < 1.7E-09 Ry iteration # 18 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.11E-11, avg # of iterations = 3.0 negative rho (up, down): 0.353E-04 0.000E+00 total cpu time spent up to now is 14.5 secs total energy = -22.41233098 Ry Harris-Foulkes estimate = -22.41233099 Ry estimated scf accuracy < 0.00000003 Ry iteration # 19 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.11E-11, avg # of iterations = 3.0 negative rho (up, down): 0.353E-04 0.000E+00 total cpu time spent up to now is 15.2 secs total energy = -22.41233099 Ry Harris-Foulkes estimate = -22.41233099 Ry estimated scf accuracy < 1.4E-09 Ry iteration # 20 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.70E-11, avg # of iterations = 1.0 negative rho (up, down): 0.353E-04 0.000E+00 total cpu time spent up to now is 16.0 secs total energy = -22.41233099 Ry Harris-Foulkes estimate = -22.41233099 Ry estimated scf accuracy < 2.2E-09 Ry iteration # 21 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.70E-11, avg # of iterations = 3.0 negative rho (up, down): 0.353E-04 0.000E+00 total cpu time spent up to now is 16.7 secs total energy = -22.41233099 Ry Harris-Foulkes estimate = -22.41233099 Ry estimated scf accuracy < 0.00000001 Ry iteration # 22 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.70E-11, avg # of iterations = 1.0 negative rho (up, down): 0.353E-04 0.000E+00 total cpu time spent up to now is 17.5 secs total energy = -22.41233099 Ry Harris-Foulkes estimate = -22.41233099 Ry estimated scf accuracy < 9.8E-09 Ry iteration # 23 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.70E-11, avg # of iterations = 2.0 negative rho (up, down): 0.353E-04 0.000E+00 total cpu time spent up to now is 18.2 secs total energy = -22.41233099 Ry Harris-Foulkes estimate = -22.41233099 Ry estimated scf accuracy < 3.7E-09 Ry iteration # 24 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.70E-11, avg # of iterations = 2.0 negative rho (up, down): 0.353E-04 0.000E+00 total cpu time spent up to now is 18.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7123 PWs) bands (ev): -16.5442 -9.0385 -9.0385 -9.0385 ! total energy = -22.41233099 Ry Harris-Foulkes estimate = -22.41233099 Ry estimated scf accuracy < 6.7E-11 Ry total all-electron energy = -80.191829 Ry The total energy is the sum of the following terms: one-electron contribution = -34.74290610 Ry hartree contribution = 18.30924542 Ry xc contribution = -6.77521453 Ry ewald contribution = 6.82606319 Ry one-center paw contrib. = -6.02951896 Ry convergence has been achieved in 24 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.353E-04 0.000E+00 atom 1 type 1 force = 0.00004007 0.00004007 0.00004007 atom 2 type 1 force = -0.00004007 -0.00004007 0.00004007 atom 3 type 1 force = 0.00004007 -0.00004007 -0.00004007 atom 4 type 1 force = -0.00004007 0.00004007 -0.00004007 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000139 Total SCF correction = 0.000005 Writing output data file ch4.save init_run : 1.08s CPU 1.10s WALL ( 1 calls) electrons : 17.07s CPU 17.48s WALL ( 1 calls) forces : 0.60s CPU 0.61s WALL ( 1 calls) Called by init_run: wfcinit : 0.08s CPU 0.08s WALL ( 1 calls) potinit : 0.20s CPU 0.21s WALL ( 1 calls) Called by electrons: c_bands : 1.05s CPU 1.09s WALL ( 24 calls) sum_band : 5.42s CPU 5.53s WALL ( 24 calls) v_of_rho : 1.24s CPU 1.27s WALL ( 25 calls) newd : 6.19s CPU 6.26s WALL ( 25 calls) mix_rho : 1.89s CPU 1.90s WALL ( 24 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 49 calls) cegterg : 1.02s CPU 1.05s WALL ( 24 calls) Called by *egterg: h_psi : 1.01s CPU 1.03s WALL ( 68 calls) s_psi : 0.02s CPU 0.02s WALL ( 68 calls) g_psi : 0.00s CPU 0.00s WALL ( 43 calls) cdiaghg : 0.00s CPU 0.01s WALL ( 67 calls) Called by h_psi: add_vuspsi : 0.02s CPU 0.02s WALL ( 68 calls) General routines calbec : 0.05s CPU 0.05s WALL ( 93 calls) fft : 3.64s CPU 3.70s WALL ( 225 calls) ffts : 0.07s CPU 0.07s WALL ( 49 calls) fftw : 0.66s CPU 0.68s WALL ( 656 calls) interpolate : 0.99s CPU 1.03s WALL ( 49 calls) davcio : 0.00s CPU 0.00s WALL ( 24 calls) Parallel routines fft_scatter : 1.91s CPU 1.95s WALL ( 930 calls) PAW routines PAW_pot : 0.30s CPU 0.30s WALL ( 25 calls) PAW_ddot : 0.78s CPU 0.78s WALL ( 796 calls) PAW_symme : 0.00s CPU 0.00s WALL ( 49 calls) PWSCF : 19.09s CPU 19.54s WALL This run was terminated on: 14:36:44 2Aug2012 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/Partial_example/reference/ch4.phE.out10000644000700200004540000002215212053145633022150 0ustar marsamoscm Program PHONON v.5.0.1 (svn rev. 9247) starts on 2Aug2012 at 14:36:45 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/pool = 4 Ultrasoft (Vanderbilt) Pseudopotentials Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 1345 447 109 74114 14257 1779 Max 1347 448 110 74115 14270 1784 Sum 5385 1789 437 296459 57051 7123 negative rho (up, down): 0.353E-04 0.000E+00 Calculation of q = 0.0000000 0.0000000 0.0000000 bravais-lattice index = 1 lattice parameter (alat) = 15.0000 a.u. unit-cell volume = 3375.0000 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 2 kinetic-energy cut-off = 25.0000 Ry charge density cut-off = 300.0000 Ry convergence threshold = 4.0E-17 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 15.00000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.0000 0.0000 0.0000 ) a(2) = ( 0.0000 1.0000 0.0000 ) a(3) = ( 0.0000 0.0000 1.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.0000 0.0000 0.0000 ) b(2) = ( 0.0000 1.0000 0.0000 ) b(3) = ( 0.0000 0.0000 1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 H 1.0079 tau( 1) = ( 0.08073 0.08073 0.08073 ) 2 H 1.0079 tau( 2) = ( -0.08073 -0.08073 0.08073 ) 3 H 1.0079 tau( 3) = ( 0.08073 -0.08073 -0.08073 ) 4 H 1.0079 tau( 4) = ( -0.08073 0.08073 -0.08073 ) 5 C 12.0107 tau( 5) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 25 Sym.Ops. (with q -> -q+G ) G cutoff = 1709.7950 ( 74115 G-vectors) FFT grid: ( 90, 90, 90) G cutoff = 569.9317 ( 14270 G-vectors) smooth grid: ( 48, 48, 48) number of k points= 1 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 PseudoPot. # 1 for H read from file: /scratch/dalcorso_sissa/trunk/espresso/pseudo/H.pz-kjpaw.UPF MD5 check sum: 5a3ad6775a45f7066ff8d67f53801457 Pseudo is Projector augmented-wave, Zval = 1.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Shape of augmentation charge: PSQ Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /scratch/dalcorso_sissa/trunk/espresso/pseudo/C.pz-kjpaw.UPF MD5 check sum: 0f094c1cedf4a8d3793b3f013992e5d1 Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Shape of augmentation charge: BESSEL Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A_1 G_1 P_1 Not done in this run Representation 2 2 modes -E G_12 P_3 To be done Representation 3 3 modes -T_1 G_25 P_5 Not done in this run Representation 4 3 modes -T_2 G_15 P_4 Not done in this run Representation 5 3 modes -T_2 G_15 P_4 Not done in this run Representation 6 3 modes -T_2 G_15 P_4 Not done in this run Compute atoms: 1, 2, 3, 4, Alpha used in Ewald sum = 2.8000 negative rho (up, down): 0.353E-04 0.000E+00 PHONON : 21.07s CPU 21.26s WALL Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 23.9 secs av.it.: 4.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.209E-09 Maximum CPU time exceeded max_seconds = 15.00 elapsed seconds = 22.73 PHONON : 23.69s CPU 23.95s WALL INITIALIZATION: phq_setup : 0.08s CPU 0.08s WALL ( 1 calls) phq_init : 19.79s CPU 19.94s WALL ( 1 calls) phq_init : 19.79s CPU 19.94s WALL ( 1 calls) set_drhoc : 7.80s CPU 7.80s WALL ( 3 calls) init_vloc : 0.07s CPU 0.07s WALL ( 1 calls) init_us_1 : 0.18s CPU 0.18s WALL ( 1 calls) newd : 0.25s CPU 0.25s WALL ( 1 calls) dvanqq : 5.31s CPU 5.31s WALL ( 1 calls) drho : 2.29s CPU 2.43s WALL ( 1 calls) DYNAMICAL MATRIX: dynmat0 : 5.81s CPU 5.81s WALL ( 1 calls) phqscf : 2.62s CPU 2.69s WALL ( 1 calls) phqscf : 2.62s CPU 2.69s WALL ( 2 calls) solve_linter : 2.62s CPU 2.69s WALL ( 1 calls) dynmat0 : 5.81s CPU 5.81s WALL ( 1 calls) dynmat_us : 0.25s CPU 0.26s WALL ( 1 calls) d2ionq : 0.25s CPU 0.25s WALL ( 1 calls) dynmatcc : 5.30s CPU 5.30s WALL ( 1 calls) dynmat_us : 0.25s CPU 0.26s WALL ( 1 calls) addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 2.62s CPU 2.69s WALL ( 3 calls) solve_linter : 2.62s CPU 2.69s WALL ( 2 calls) solve_linter : 2.62s CPU 2.69s WALL ( 3 calls) dvqpsi_us : 0.02s CPU 0.02s WALL ( 2 calls) ortho : 0.00s CPU 0.00s WALL ( 2 calls) cgsolve : 0.15s CPU 0.15s WALL ( 2 calls) incdrhoscf : 0.02s CPU 0.02s WALL ( 2 calls) addusddens : 2.08s CPU 2.11s WALL ( 7 calls) dv_of_drho : 0.16s CPU 0.16s WALL ( 2 calls) mix_pot : 0.01s CPU 0.03s WALL ( 1 calls) psymdvscf : 1.51s CPU 1.52s WALL ( 1 calls) newdq : 0.33s CPU 0.33s WALL ( 1 calls) dvqpsi_us : 0.02s CPU 0.02s WALL ( 2 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 2 calls) cgsolve : 0.15s CPU 0.15s WALL ( 2 calls) ch_psi : 0.15s CPU 0.15s WALL ( 10 calls) ch_psi : 0.15s CPU 0.15s WALL ( 10 calls) h_psiq : 0.13s CPU 0.14s WALL ( 10 calls) last : 0.01s CPU 0.01s WALL ( 10 calls) h_psiq : 0.13s CPU 0.14s WALL ( 10 calls) firstfft : 0.09s CPU 0.09s WALL ( 37 calls) secondfft : 0.03s CPU 0.03s WALL ( 37 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 10 calls) incdrhoscf : 0.02s CPU 0.02s WALL ( 2 calls) addusdbec : 0.01s CPU 0.01s WALL ( 17 calls) General routines calbec : 0.02s CPU 0.02s WALL ( 49 calls) fft : 0.90s CPU 0.91s WALL ( 55 calls) ffts : 0.05s CPU 0.05s WALL ( 37 calls) fftw : 0.15s CPU 0.16s WALL ( 170 calls) cinterpolate : 0.37s CPU 0.37s WALL ( 19 calls) davcio : 0.00s CPU 0.11s WALL ( 25 calls) write_rec : 0.01s CPU 0.02s WALL ( 1 calls) PHonon/examples/Partial_example/run_example0000755000700200004540000001235112053145633020454 0ustar marsamoscm#!/bin/sh ############################################################################### ## ## HIGH VERBOSITY EXAMPLE ## ############################################################################### # run from directory where this script is cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname EXAMPLE_DIR=`pwd` # check whether echo has the -e option if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi $ECHO $ECHO "$EXAMPLE_DIR : starting" $ECHO $ECHO "This example tests the computation of a part of the dynamical matrix. " $ECHO "It shows how to compute only the frequency of the modes of CH4 of" $ECHO "A1 symmetry or only the modes of E symmetry." $ECHO "The latter calculation is done in two parts recovering the run." $ECHO "These frequencies are compared with a complete calculation." $ECHO # set the needed environment variables . ../../../environment_variables # required executables and pseudopotentials BIN_LIST="pw.x ph.x" PSEUDO_LIST="H.pz-kjpaw.UPF C.pz-kjpaw.UPF " $ECHO $ECHO " executables directory: $BIN_DIR" $ECHO " pseudo directory: $PSEUDO_DIR" $ECHO " temporary directory: $TMP_DIR" $ECHO " checking that needed directories and files exist...\c" # check for directories for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do if test ! -d $DIR ; then $ECHO $ECHO "ERROR: $DIR not existent or not a directory" $ECHO "Aborting" exit 1 fi done for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do if test ! -d $DIR ; then mkdir $DIR fi done cd $EXAMPLE_DIR/results # check for executables for FILE in $BIN_LIST ; do if test ! -x $BIN_DIR/$FILE ; then $ECHO $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable" $ECHO "Aborting" exit 1 fi done # check for pseudopotentials for FILE in $PSEUDO_LIST ; do if test ! -r $PSEUDO_DIR/$FILE ; then $ECHO $ECHO "Downloading $FILE to $PSEUDO_DIR...\c" $WGET $PSEUDO_DIR/$FILE $NETWORK_PSEUDO/$FILE 2> /dev/null fi if test $? != 0; then $ECHO $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable" $ECHO "Aborting" exit 1 fi done $ECHO " done" # how to run executables PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX" PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX" $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO " running ph.x as: $PH_COMMAND" $ECHO # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/* $ECHO " done" # Self consistent calculation for CH4 cat > ch4.scf.in << EOF ch4 ch4 molecule in a cubic box &control calculation = 'scf', restart_mode='from_scratch', prefix='ch4', tprnfor = .true., pseudo_dir = '$PSEUDO_DIR', outdir='$TMP_DIR' / &system ibrav= 1, celldm(1) =15.0, nat=5, ntyp= 2, ecutwfc =25.0, ecutrho =300.0, / &electrons mixing_beta = 0.5, conv_thr = 1.0d-10 / ATOMIC_SPECIES H 0.0 H.pz-kjpaw.UPF C 0.0 C.pz-kjpaw.UPF ATOMIC_POSITIONS H 0.080728893 0.080728893 0.080728893 H -0.080728893 -0.080728893 0.080728893 H 0.080728893 -0.080728893 -0.080728893 H -0.080728893 0.080728893 -0.080728893 C 0.000000000 0.000000000 0.000000000 K_POINTS 1 0.0 0.0 0.0 1.0 EOF $ECHO " running the scf calculation for CH4...\c" $PW_COMMAND < ch4.scf.in > ch4.scf.out check_failure $? $ECHO " done" # normal mode calculation for CH4 cat > ch4.phG.in << EOF vibrations of ch4 &inputph tr2_ph=4.0d-17, prefix='ch4', outdir='$TMP_DIR', nogg=.true. ldiag=.true., fildyn='ch4_a1.dyn', / 0.0 0.0 0.0 EOF $ECHO " running normal mode calculation for CH4...\c" $PH_COMMAND < ch4.phG.in > ch4.phG.out check_failure $? $ECHO " done" # normal mode calculation for CH4 (only A1 symmetry, first representation) cat > ch4.phA1.in << EOF vibrations of ch4, only modes of A1 symmetry &inputph tr2_ph=4.0d-17, prefix='ch4', outdir='$TMP_DIR', nogg=.true. start_irr=1, last_irr=1, ldiag=.true., fildyn='ch4_a1.dyn', / 0.0 0.0 0.0 EOF $ECHO " running normal mode calculation for A1 symmetry mode of CH4...\c" $PH_COMMAND < ch4.phA1.in > ch4.phA1.out check_failure $? $ECHO " done" $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/* $ECHO " done" $ECHO " running the scf calculation for CH4...\c" $PW_COMMAND < ch4.scf.in > ch4.scf.out check_failure $? $ECHO " done" # normal mode calculation for CH4 (only E symmetry) cat > ch4.phE.in1 << EOF vibrations of ch4, only modes of E symmetry &inputph tr2_ph=4.0d-17, prefix='ch4', outdir='$TMP_DIR', nogg=.true. start_irr=2, last_irr=2, max_seconds=15, ldiag=.true., fildyn='ch4_e.dyn', / 0.0 0.0 0.0 EOF $ECHO " running normal mode calculation for E symmetry modes in CH4...\c" $PH_COMMAND < ch4.phE.in1 > ch4.phE.out1 $ECHO " done" # normal mode calculation for CH4 (only E symmetry) cat > ch4.phE.in2 << EOF vibrations of ch4, only modes of E symmetry &inputph tr2_ph=4.0d-17, prefix='ch4', outdir='$TMP_DIR', nogg=.true. start_irr=2, last_irr=2, recover=.true., ldiag=.true., fildyn='ch4_e.dyn', / 0.0 0.0 0.0 EOF $ECHO " recover normal mode calculation for E symmetry modes in CH4...\c" $PH_COMMAND < ch4.phE.in2 > ch4.phE.out2 check_failure $? $ECHO " done" $ECHO $ECHO "$EXAMPLE_DIR: done" PHonon/examples/Partial_example/README0000644000700200004540000000137212053145633017070 0ustar marsamoscmThis example tests the use of ph.x to calculate a part of the dynamical matrix. The calculation proceeds as follows: 1) make a self-consistent calculation for CH4 at the Gamma point (input=ch4.scf.in, output=ch4.scf.out). 2) make a phonon calculation at the Gamma point and calculate all the modes just for comparison. (input=ch4.phG.in, output=ch4.phG.out). 3) make a phonon calculation at the Gamma point and calculate only the mode with A1 symmetry. (input=ch4.phA1.in, output=ch4.phA1.out). 4) make a phonon calculation at the Gamma point and calculate only the modes with E symmetry. (input=ch4.phE.in1, output=ch4.phE.out1). 5) recover previous calculation and finish the E mode. (input=ch4.phE.in2, output=ch4.phE.out2). PHonon/examples/example13/0000755000700200004540000000000012053440301014663 5ustar marsamoscmPHonon/examples/example13/reference/0000755000700200004540000000000012053440303016623 5ustar marsamoscmPHonon/examples/example13/reference/si.scf.out0000644000700200004540000002331412053145632020553 0ustar marsamoscm Program PWSCF v.4.0 starts ... Today is 28Apr2008 at 15:57:20 For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW Current dimensions of program pwscf are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 bravais-lattice index = 2 lattice parameter (a_0) = 10.2000 a.u. unit-cell volume = 265.3020 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 24.0000 Ry charge density cutoff = 96.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.200000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Si read from file Si.vbc.UPF Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 431 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Si 4.00 28.08600 Si( 1.00) 48 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 10 cart. coord. in units 2pi/a_0 k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0625000 k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.1875000 k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.1875000 k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.1875000 k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.1875000 k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.3750000 k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.3750000 k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.1875000 k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0625000 k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.1875000 G cutoff = 252.9949 ( 4279 G-vectors) FFT grid: ( 24, 24, 24) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 534, 4) NL pseudopotentials 0.07 Mb ( 534, 8) Each V/rho on FFT grid 0.21 Mb ( 13824) Each G-vector array 0.03 Mb ( 4279) G-vector shells 0.00 Mb ( 86) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.13 Mb ( 534, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) Arrays for rho mixing 1.69 Mb ( 13824, 8) Initial potential from superposition of free atoms starting charge 7.99901, renormalised to 8.00000 Starting wfc are 8 atomic wfcs total cpu time spent up to now is 0.09 secs per-process dynamical memory: 4.1 Mb Self-consistent Calculation iteration # 1 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.88E-04, avg # of iterations = 1.0 total cpu time spent up to now is 0.27 secs total energy = -15.84726260 Ry Harris-Foulkes estimate = -15.86830186 Ry estimated scf accuracy < 0.06187593 Ry iteration # 2 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.73E-04, avg # of iterations = 1.0 total cpu time spent up to now is 0.34 secs total energy = -15.85036021 Ry Harris-Foulkes estimate = -15.85065771 Ry estimated scf accuracy < 0.00215540 Ry iteration # 3 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-05, avg # of iterations = 2.5 total cpu time spent up to now is 0.42 secs total energy = -15.85079920 Ry Harris-Foulkes estimate = -15.85083148 Ry estimated scf accuracy < 0.00007288 Ry iteration # 4 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.11E-07, avg # of iterations = 2.2 total cpu time spent up to now is 0.53 secs total energy = -15.85081676 Ry Harris-Foulkes estimate = -15.85082023 Ry estimated scf accuracy < 0.00000739 Ry iteration # 5 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.24E-08, avg # of iterations = 2.0 total cpu time spent up to now is 0.63 secs total energy = -15.85081790 Ry Harris-Foulkes estimate = -15.85081794 Ry estimated scf accuracy < 0.00000009 Ry iteration # 6 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-09, avg # of iterations = 2.5 total cpu time spent up to now is 0.73 secs End of self-consistent calculation k =-0.1250 0.1250 0.1250 ( 534 PWs) bands (ev): -5.6138 4.6327 5.9404 5.9404 k =-0.3750 0.3750-0.1250 ( 526 PWs) bands (ev): -4.5483 1.5828 3.8822 5.4511 k = 0.3750-0.3750 0.6250 ( 530 PWs) bands (ev): -3.3458 -0.5903 3.9247 4.6467 k = 0.1250-0.1250 0.3750 ( 531 PWs) bands (ev): -5.0672 3.0066 4.8907 4.9783 k =-0.1250 0.6250 0.1250 ( 528 PWs) bands (ev): -3.9985 1.2999 3.5091 3.9849 k = 0.6250-0.1250 0.8750 ( 522 PWs) bands (ev): -2.2825 -0.7123 2.0739 3.2050 k = 0.3750 0.1250 0.6250 ( 526 PWs) bands (ev): -3.5604 0.3664 2.8491 4.2661 k =-0.1250-0.8750 0.1250 ( 521 PWs) bands (ev): -2.4719 -0.6036 2.7181 3.5015 k =-0.3750 0.3750 0.3750 ( 528 PWs) bands (ev): -4.0927 0.2251 5.1322 5.1322 k = 0.3750-0.3750 1.1250 ( 526 PWs) bands (ev): -2.8345 -0.4465 2.1552 4.3149 ! total energy = -15.85081793 Ry Harris-Foulkes estimate = -15.85081793 Ry estimated scf accuracy < 6.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 4.78743606 Ry hartree contribution = 1.07829534 Ry xc contribution = -4.81679075 Ry ewald contribution = -16.89975858 Ry convergence has been achieved in 6 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -0.54 -0.00000365 0.00000000 0.00000000 -0.54 0.00 0.00 0.00000000 -0.00000365 0.00000000 0.00 -0.54 0.00 0.00000000 0.00000000 -0.00000365 0.00 0.00 -0.54 Writing output data file si.save PWSCF : 0.83s CPU time, 0.91s wall time init_run : 0.09s CPU electrons : 0.64s CPU forces : 0.01s CPU stress : 0.03s CPU Called by init_run: wfcinit : 0.05s CPU potinit : 0.00s CPU Called by electrons: c_bands : 0.51s CPU ( 7 calls, 0.073 s avg) sum_band : 0.10s CPU ( 7 calls, 0.014 s avg) v_of_rho : 0.01s CPU ( 7 calls, 0.002 s avg) mix_rho : 0.01s CPU ( 7 calls, 0.001 s avg) Called by c_bands: init_us_2 : 0.02s CPU ( 170 calls, 0.000 s avg) cegterg : 0.49s CPU ( 70 calls, 0.007 s avg) Called by *egterg: h_psi : 0.48s CPU ( 212 calls, 0.002 s avg) g_psi : 0.01s CPU ( 132 calls, 0.000 s avg) cdiaghg : 0.02s CPU ( 192 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.01s CPU ( 212 calls, 0.000 s avg) General routines calbec : 0.01s CPU ( 232 calls, 0.000 s avg) cft3 : 0.00s CPU ( 27 calls, 0.000 s avg) cft3s : 0.47s CPU ( 1952 calls, 0.000 s avg) davcio : 0.00s CPU ( 240 calls, 0.000 s avg) PHonon/examples/example13/reference/si.phX.out0000644000700200004540000002677212053145632020552 0ustar marsamoscm Program PHONON v.4.0 starts ... Today is 28Apr2008 at 15:57:58 Ultrasoft (Vanderbilt) Pseudopotentials WRITING PATTERNS TO FILE si.drho_X.pat bravais-lattice index = 2 lattice parameter (a_0) = 10.2000 a.u. unit-cell volume = 265.3020 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 kinetic-energy cut-off = 24.0000 Ry charge density cut-off = 96.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.20000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Si 28.0855 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 Si 28.0855 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.00000 0.00000 1.00000 ) 17 Sym.Ops. (with q -> -q+G ) G cutoff = 252.9949 ( 4279 G-vectors) FFT grid: ( 24, 24, 24) number of k points= 40 cart. coord. in units 2pi/a_0 k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0625000 k( 2) = ( -0.1250000 0.1250000 1.1250000), wk = 0.0000000 k( 3) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0625000 k( 4) = ( -0.3750000 0.3750000 0.8750000), wk = 0.0000000 k( 5) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0625000 k( 6) = ( 0.3750000 -0.3750000 1.6250000), wk = 0.0000000 k( 7) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0625000 k( 8) = ( 0.1250000 -0.1250000 1.3750000), wk = 0.0000000 k( 9) = ( -0.1250000 0.6250000 0.1250000), wk = 0.1250000 k( 10) = ( -0.1250000 0.6250000 1.1250000), wk = 0.0000000 k( 11) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.1250000 k( 12) = ( 0.6250000 -0.1250000 1.8750000), wk = 0.0000000 k( 13) = ( 0.3750000 0.1250000 0.6250000), wk = 0.1250000 k( 14) = ( 0.3750000 0.1250000 1.6250000), wk = 0.0000000 k( 15) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.1250000 k( 16) = ( -0.1250000 -0.8750000 1.1250000), wk = 0.0000000 k( 17) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0625000 k( 18) = ( -0.3750000 0.3750000 1.3750000), wk = 0.0000000 k( 19) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0625000 k( 20) = ( 0.3750000 -0.3750000 2.1250000), wk = 0.0000000 k( 21) = ( -0.1250000 -0.3750000 -0.3750000), wk = 0.1250000 k( 22) = ( -0.1250000 -0.3750000 0.6250000), wk = 0.0000000 k( 23) = ( 0.6250000 0.3750000 0.3750000), wk = 0.1250000 k( 24) = ( 0.6250000 0.3750000 1.3750000), wk = 0.0000000 k( 25) = ( 0.3750000 0.1250000 0.1250000), wk = 0.1250000 k( 26) = ( 0.3750000 0.1250000 1.1250000), wk = 0.0000000 k( 27) = ( 0.1250000 0.1250000 0.6250000), wk = 0.0625000 k( 28) = ( 0.1250000 0.1250000 1.6250000), wk = 0.0000000 k( 29) = ( 0.8750000 0.1250000 0.6250000), wk = 0.1250000 k( 30) = ( 0.8750000 0.1250000 1.6250000), wk = 0.0000000 k( 31) = ( -0.6250000 0.8750000 -0.1250000), wk = 0.1250000 k( 32) = ( -0.6250000 0.8750000 0.8750000), wk = 0.0000000 k( 33) = ( 0.6250000 -0.1250000 0.3750000), wk = 0.1250000 k( 34) = ( 0.6250000 -0.1250000 1.3750000), wk = 0.0000000 k( 35) = ( -0.3750000 0.6250000 0.1250000), wk = 0.1250000 k( 36) = ( -0.3750000 0.6250000 1.1250000), wk = 0.0000000 k( 37) = ( 0.1250000 0.1250000 -0.8750000), wk = 0.0625000 k( 38) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0000000 k( 39) = ( 1.1250000 0.3750000 0.3750000), wk = 0.1250000 k( 40) = ( 1.1250000 0.3750000 1.3750000), wk = 0.0000000 PseudoPot. # 1 for Si read from file Si.vbc.UPF Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 431 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 3 irreducible representations Representation 1 2 modes - To be done Representation 2 2 modes - To be done Representation 3 2 modes - To be done PHONON : 0.44s CPU time, 0.46s wall time Alpha used in Ewald sum = 1.0000 Representation # 1 modes # 1 2 Self-consistent Calculation iter # 1 total cpu time : 1.4 secs av.it.: 5.7 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.108E-04 iter # 2 total cpu time : 2.7 secs av.it.: 9.7 thresh= 0.329E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.148E-04 iter # 3 total cpu time : 3.9 secs av.it.: 8.8 thresh= 0.385E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.297E-08 iter # 4 total cpu time : 5.2 secs av.it.: 9.5 thresh= 0.545E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.493E-10 iter # 5 total cpu time : 6.4 secs av.it.: 9.2 thresh= 0.702E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.138E-11 iter # 6 total cpu time : 7.5 secs av.it.: 9.0 thresh= 0.117E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.477E-14 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 3 4 Self-consistent Calculation iter # 1 total cpu time : 8.4 secs av.it.: 5.5 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.227E-05 iter # 2 total cpu time : 9.6 secs av.it.: 9.7 thresh= 0.151E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.636E-06 iter # 3 total cpu time : 10.9 secs av.it.: 9.2 thresh= 0.798E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.124E-09 iter # 4 total cpu time : 12.0 secs av.it.: 9.1 thresh= 0.111E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.103E-11 iter # 5 total cpu time : 13.2 secs av.it.: 9.2 thresh= 0.102E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.297E-14 End of self-consistent calculation Convergence has been achieved Representation # 3 modes # 5 6 Self-consistent Calculation iter # 1 total cpu time : 14.0 secs av.it.: 4.2 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.758E-08 iter # 2 total cpu time : 15.2 secs av.it.: 9.5 thresh= 0.871E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.388E-09 iter # 3 total cpu time : 16.5 secs av.it.: 8.9 thresh= 0.197E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.130E-10 iter # 4 total cpu time : 17.7 secs av.it.: 8.9 thresh= 0.360E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.148E-13 End of self-consistent calculation Convergence has been achieved Number of q in the star = 3 List of q in the star: 1 0.000000000 0.000000000 1.000000000 2 1.000000000 0.000000000 0.000000000 3 0.000000000 1.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 1.000000000 ) ************************************************************************** omega( 1) = 4.245101 [THz] = 141.602272 [cm-1] omega( 2) = 4.245101 [THz] = 141.602272 [cm-1] omega( 3) = 12.229441 [THz] = 407.932965 [cm-1] omega( 4) = 12.229441 [THz] = 407.932965 [cm-1] omega( 5) = 13.711492 [THz] = 457.369177 [cm-1] omega( 6) = 13.711492 [THz] = 457.369177 [cm-1] ************************************************************************** Calling punch_plot_ph Writing on file si.drho_X PHONON : 17.79s CPU time, 22.58s wall time INITIALIZATION: phq_setup : 0.00s CPU phq_init : 0.03s CPU phq_init : 0.03s CPU init_vloc : 0.00s CPU ( 2 calls, 0.001 s avg) init_us_1 : 0.01s CPU DYNAMICAL MATRIX: dynmat0 : 0.01s CPU phqscf : 17.28s CPU dynmatrix : 0.00s CPU phqscf : 17.28s CPU solve_linter : 17.24s CPU ( 3 calls, 5.748 s avg) drhodv : 0.04s CPU ( 3 calls, 0.013 s avg) dynmat0 : 0.01s CPU dynmat_us : 0.01s CPU d2ionq : 0.00s CPU dynmat_us : 0.01s CPU phqscf : 17.28s CPU solve_linter : 17.24s CPU ( 3 calls, 5.748 s avg) solve_linter : 17.24s CPU ( 3 calls, 5.748 s avg) dvqpsi_us : 0.40s CPU ( 120 calls, 0.003 s avg) ortho : 0.07s CPU ( 600 calls, 0.000 s avg) cgsolve : 13.62s CPU ( 600 calls, 0.023 s avg) incdrhoscf : 1.54s CPU ( 600 calls, 0.003 s avg) vpsifft : 1.20s CPU ( 480 calls, 0.002 s avg) dv_of_drho : 0.05s CPU ( 30 calls, 0.002 s avg) mix_pot : 0.03s CPU ( 15 calls, 0.002 s avg) symdvscf : 0.24s CPU ( 18 calls, 0.013 s avg) dvqpsi_us : 0.40s CPU ( 120 calls, 0.003 s avg) dvqpsi_us_on : 0.02s CPU ( 120 calls, 0.000 s avg) cgsolve : 13.62s CPU ( 600 calls, 0.023 s avg) ch_psi : 13.36s CPU ( 5733 calls, 0.002 s avg) ch_psi : 13.36s CPU ( 5733 calls, 0.002 s avg) h_psiq : 12.63s CPU ( 5733 calls, 0.002 s avg) last : 0.68s CPU ( 5733 calls, 0.000 s avg) h_psiq : 12.63s CPU ( 5733 calls, 0.002 s avg) firstfft : 5.68s CPU ( 21077 calls, 0.000 s avg) secondfft : 5.62s CPU ( 21077 calls, 0.000 s avg) add_vuspsi : 0.28s CPU ( 5733 calls, 0.000 s avg) incdrhoscf : 1.54s CPU ( 600 calls, 0.003 s avg) General routines calbec : 0.48s CPU ( 12746 calls, 0.000 s avg) cft3 : 0.04s CPU ( 94 calls, 0.000 s avg) cft3s : 13.20s CPU ( 51892 calls, 0.000 s avg) davcio : 0.02s CPU ( 2556 calls, 0.000 s avg) write_rec : 0.00s CPU ( 15 calls, 0.000 s avg) PHonon/examples/example13/reference/si.d3X.out0000644000700200004540000003340212053145632020435 0ustar marsamoscm Program D3TOTEN v.4.0 starts ... Today is 28Apr2008 at 15:58:20 READING PATTERNS FROM FILE si.drho_X.pat READING PATTERNS FROM FILE si.drho_G.pat crystal is bravais-lattice index = 2 lattice parameter (a_0) = 10.2000 a.u. unit-cell volume = 265.3020 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 kinetic-energy cut-off = 24.0000 Ry charge density cut-off = 96.0000 Ry celldm(1)= 10.20000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Si 0.0308 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 Si 0.0308 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.00000 0.00000 1.00000 ) Computing all the modes 16 + 1 = 17 q=0 Sym.Ops. 17 Sym.Ops. (with q -> -q+G ) G cutoff = 252.9949 ( 4279 G-vectors) FFT grid: ( 24, 24, 24) number of k points= 40 cart. coord. in units 2pi/a_0 k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0625000 k( 2) = ( -0.1250000 0.1250000 1.1250000), wk = 0.0000000 k( 3) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0625000 k( 4) = ( -0.3750000 0.3750000 0.8750000), wk = 0.0000000 k( 5) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0625000 k( 6) = ( 0.3750000 -0.3750000 1.6250000), wk = 0.0000000 k( 7) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0625000 k( 8) = ( 0.1250000 -0.1250000 1.3750000), wk = 0.0000000 k( 9) = ( -0.1250000 0.6250000 0.1250000), wk = 0.1250000 k( 10) = ( -0.1250000 0.6250000 1.1250000), wk = 0.0000000 k( 11) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.1250000 k( 12) = ( 0.6250000 -0.1250000 1.8750000), wk = 0.0000000 k( 13) = ( 0.3750000 0.1250000 0.6250000), wk = 0.1250000 k( 14) = ( 0.3750000 0.1250000 1.6250000), wk = 0.0000000 k( 15) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.1250000 k( 16) = ( -0.1250000 -0.8750000 1.1250000), wk = 0.0000000 k( 17) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0625000 k( 18) = ( -0.3750000 0.3750000 1.3750000), wk = 0.0000000 k( 19) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0625000 k( 20) = ( 0.3750000 -0.3750000 2.1250000), wk = 0.0000000 k( 21) = ( -0.1250000 -0.3750000 -0.3750000), wk = 0.1250000 k( 22) = ( -0.1250000 -0.3750000 0.6250000), wk = 0.0000000 k( 23) = ( 0.6250000 0.3750000 0.3750000), wk = 0.1250000 k( 24) = ( 0.6250000 0.3750000 1.3750000), wk = 0.0000000 k( 25) = ( 0.3750000 0.1250000 0.1250000), wk = 0.1250000 k( 26) = ( 0.3750000 0.1250000 1.1250000), wk = 0.0000000 k( 27) = ( 0.1250000 0.1250000 0.6250000), wk = 0.0625000 k( 28) = ( 0.1250000 0.1250000 1.6250000), wk = 0.0000000 k( 29) = ( 0.8750000 0.1250000 0.6250000), wk = 0.1250000 k( 30) = ( 0.8750000 0.1250000 1.6250000), wk = 0.0000000 k( 31) = ( -0.6250000 0.8750000 -0.1250000), wk = 0.1250000 k( 32) = ( -0.6250000 0.8750000 0.8750000), wk = 0.0000000 k( 33) = ( 0.6250000 -0.1250000 0.3750000), wk = 0.1250000 k( 34) = ( 0.6250000 -0.1250000 1.3750000), wk = 0.0000000 k( 35) = ( -0.3750000 0.6250000 0.1250000), wk = 0.1250000 k( 36) = ( -0.3750000 0.6250000 1.1250000), wk = 0.0000000 k( 37) = ( 0.1250000 0.1250000 -0.8750000), wk = 0.0625000 k( 38) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0000000 k( 39) = ( 1.1250000 0.3750000 0.3750000), wk = 0.1250000 k( 40) = ( 1.1250000 0.3750000 1.3750000), wk = 0.0000000 PseudoPot. # 1 for Si read from file Si.vbc.UPF Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 431 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements (q=0 Repr): There are 2 irreducible representations Representation 1 3 modes - To be done Representation 2 3 modes - To be done Atomic displacements: There are 3 irreducible representations Representation 1 2 modes - To be done Representation 2 2 modes - To be done Representation 3 2 modes - To be done ** Complex Version ** D3TOTEN : 0.55s CPU time, 0.60s wall time Nscf calculating of the perturbed wavefunctions Calculating for the wavevector q Representation # 1 modes # 1 2 kpoint 1 ibnd 5 linter: root not converged 0.214E-04 kpoint 1 ibnd 5 linter: root not converged 0.214E-04 kpoint 17 ibnd 5 linter: root not converged 0.118E-04 kpoint 17 ibnd 5 linter: root not converged 0.120E-04 kpoint 21 ibnd 5 linter: root not converged 0.139E-04 kpoint 21 ibnd 5 linter: root not converged 0.139E-04 kpoint 25 ibnd 5 linter: root not converged 0.173E-04 kpoint 25 ibnd 5 linter: root not converged 0.171E-04 thresh= 0.100E-04 total cpu time : 17.4 secs av.it.: 158.6 Representation # 2 modes # 3 4 kpoint 1 ibnd 5 linter: root not converged 0.227E-04 kpoint 1 ibnd 5 linter: root not converged 0.240E-04 kpoint 17 ibnd 5 linter: root not converged 0.125E-04 kpoint 17 ibnd 5 linter: root not converged 0.113E-04 kpoint 21 ibnd 5 linter: root not converged 0.123E-04 kpoint 21 ibnd 5 linter: root not converged 0.118E-04 kpoint 25 ibnd 5 linter: root not converged 0.164E-04 kpoint 25 ibnd 5 linter: root not converged 0.130E-04 thresh= 0.100E-04 total cpu time : 34.3 secs av.it.: 162.1 Representation # 3 modes # 5 6 thresh= 0.100E-04 total cpu time : 50.3 secs av.it.: 151.9 gen_dwfc(1) cpu time: 49.73 sec Total time: 50.28 sec Calculating for the wavevector q=0 at the original k-points Representation # 1 modes # 1 2 3 thresh= 0.100E-04 total cpu time : 75.7 secs av.it.: 159.1 Representation # 2 modes # 4 5 6 thresh= 0.100E-04 total cpu time : 100.8 secs av.it.: 160.0 gen_dwfc(3) cpu time: 50.48 sec Total time: 100.76 sec Calculating for the wavevector q=0 at the (k+q)-points calling gen_dwfc(2) Representation # 1 modes # 1 2 3 thresh= 0.100E-04 total cpu time : 125.5 secs av.it.: 159.4 Representation # 2 modes # 4 5 6 thresh= 0.100E-04 total cpu time : 150.4 secs av.it.: 159.9 gen_dwfc(2) cpu time: 49.60 sec Total time: 150.35 sec Finished the ncf calculation of the perturbed wavefunctions calling gen_dpdvp gen_dpdvp cpu time: 0.00 sec Total time: 150.35 sec Calculating the matrix elements calling dpsidvdpsi: 1 dpsidvdpsi 1 cpu time: 0.85 sec Total time: 151.20 sec calling dpsidvdpsi: 2 dpsidvdpsi 2 cpu time: 0.96 sec Total time: 152.16 sec calling dpsidvdpsi: 3 dpsidvdpsi 3 cpu time: 0.84 sec Total time: 153.00 sec calling dpsidvdpsi: 4 dpsidvdpsi 4 cpu time: 0.83 sec Total time: 153.84 sec calling dpsidvdpsi: 5 dpsidvdpsi 5 cpu time: 0.84 sec Total time: 154.67 sec calling dpsidvdpsi: 6 dpsidvdpsi 6 cpu time: 0.83 sec Total time: 155.50 sec Calculating the matrix elements < psi|dH|psi> calling dpsidpsidv dpsidpsidv cpu time: 0.10 sec Total time: 155.61 sec Calculating the matrix elements calling drhod2v 1 0.000000 0.000000 -0.574542 0.000000 -0.432938 0.000000 -0.574542 0.000000 0.000000 0.000000 0.109853 0.000000 -0.432938 0.000000 0.109853 0.000000 0.000000 0.000000 2 0.000000 0.000000 -0.574542 0.000000 -0.432938 0.000000 -0.574542 0.000000 0.000000 0.000000 0.109853 0.000000 -0.432938 0.000000 0.109853 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.439858 0.000000 -0.579528 0.000000 0.439858 0.000000 0.000000 0.000000 0.016539 0.000000 -0.579528 0.000000 0.016539 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.439858 0.000000 -0.579528 0.000000 0.439858 0.000000 0.000000 0.000000 0.016539 0.000000 -0.579528 0.000000 0.016539 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.077641 0.000000 0.079455 0.000000 0.077641 0.000000 0.000000 0.000000 0.719208 0.000000 0.079455 0.000000 0.719208 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.077641 0.000000 0.079455 0.000000 0.077641 0.000000 0.000000 0.000000 0.719208 0.000000 0.079455 0.000000 0.719208 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.976940 0.000000 0.303098 0.000000 0.976940 0.000000 0.000000 0.000000 -0.589267 0.000000 0.303098 0.000000 -0.589267 0.000000 0.000000 0.000000 2 0.000000 0.000000 -0.976940 0.000000 -0.303098 0.000000 -0.976940 0.000000 0.000000 0.000000 0.589267 0.000000 -0.303098 0.000000 0.589267 0.000000 0.000000 0.000000 1 0.000000 0.000000 -0.653905 0.000000 0.270991 0.000000 -0.653905 0.000000 0.000000 0.000000 -0.944715 0.000000 0.270991 0.000000 -0.944715 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.653905 0.000000 -0.270991 0.000000 0.653905 0.000000 0.000000 0.000000 0.944715 0.000000 -0.270991 0.000000 0.944715 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.107292 0.000000 -1.108247 0.000000 0.107292 0.000000 0.000000 0.000000 -0.392165 0.000000 -1.108247 0.000000 -0.392165 0.000000 0.000000 0.000000 2 0.000000 0.000000 -0.107292 0.000000 1.108247 0.000000 -0.107292 0.000000 0.000000 0.000000 0.392165 0.000000 1.108247 0.000000 0.392165 0.000000 0.000000 0.000000 drhod2v cpu time: 0.50 sec Total time: 156.11 sec Calculating the matrix elements calling d3vrho d3vrho cpu time: 0.12 sec Total time: 156.23 sec Calculating the Ewald contribution calling d3ionq Alpha used in Ewald sum = 1.0000 d3ionq cpu time: 0.01 sec Total time: 156.24 sec Calculating the valence contribution calling d3_valence d3_valence cpu time: 0.00 sec Total time: 156.24 sec calling drho_cc(+1) drho_cc(+1) cpu time: 0.00 sec Total time: 156.24 sec Calculating the exchange-correlation contribution calling d3_exc d3_exc cpu time: 0.02 sec Total time: 156.26 sec Calculating the core-correction contribution calling d3dyn_cc d3dyn_cc cpu time: 0.00 sec Total time: 156.26 sec Symmetrizing and writing the tensor to disc calling d3matrix Number of q in the star = 3 List of q in the star: 1 0.000000000 0.000000000 1.000000000 2 1.000000000 0.000000000 0.000000000 3 0.000000000 1.000000000 0.000000000 d3matrix cpu time: 0.00 sec Total time: 156.26 sec D3TOTEN : 2m36.26s CPU time, 2m40.30s wall time d3_setup : 0.00s CPU phq_init : 0.03s CPU solve_linter : 149.81s CPU ( 7 calls, 21.401 s avg) ortho : 0.02s CPU ( 360 calls, 0.000 s avg) cgsolve : 148.75s CPU ( 360 calls, 0.413 s avg) symdvscf : 0.04s CPU ( 3 calls, 0.013 s avg) cgsolve : 148.75s CPU ( 360 calls, 0.413 s avg) ch_psi : 145.98s CPU ( 62666 calls, 0.002 s avg) ch_psi : 145.98s CPU ( 62666 calls, 0.002 s avg) h_psiq : 138.71s CPU ( 62666 calls, 0.002 s avg) last : 6.76s CPU ( 62666 calls, 0.000 s avg) h_psiq : 138.71s CPU ( 62666 calls, 0.002 s avg) firstfft : 63.36s CPU ( 229341 calls, 0.000 s avg) secondfft : 61.80s CPU ( 229341 calls, 0.000 s avg) General routines calbec : 4.26s CPU ( 125412 calls, 0.000 s avg) cft3 : 0.56s CPU ( 1504 calls, 0.000 s avg) cft3s : 122.92s CPU ( 473082 calls, 0.000 s avg) davcio : 0.05s CPU ( 22838 calls, 0.000 s avg) PHonon/examples/example13/reference/si.phG.out0000644000700200004540000002051112053145632020512 0ustar marsamoscm Program PHONON v.4.0 starts ... Today is 28Apr2008 at 15:57:21 Ultrasoft (Vanderbilt) Pseudopotentials WRITING PATTERNS TO FILE si.drho_G.pat bravais-lattice index = 2 lattice parameter (a_0) = 10.2000 a.u. unit-cell volume = 265.3020 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 kinetic-energy cut-off = 24.0000 Ry charge density cut-off = 96.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.20000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Si 28.0855 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 Si 28.0855 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.00000 0.00000 0.00000 ) 49 Sym.Ops. (with q -> -q+G ) G cutoff = 252.9949 ( 4279 G-vectors) FFT grid: ( 24, 24, 24) number of k points= 10 cart. coord. in units 2pi/a_0 k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0625000 k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.1875000 k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.1875000 k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.1875000 k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.1875000 k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.3750000 k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.3750000 k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.1875000 k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0625000 k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.1875000 PseudoPot. # 1 for Si read from file Si.vbc.UPF Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 431 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 2 irreducible representations Representation 1 3 modes - To be done Representation 2 3 modes - To be done PHONON : 0.37s CPU time, 0.46s wall time Alpha used in Ewald sum = 1.0000 Representation # 1 modes # 1 2 3 Self-consistent Calculation iter # 1 total cpu time : 1.0 secs av.it.: 5.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.110E-06 iter # 2 total cpu time : 2.0 secs av.it.: 10.2 thresh= 0.332E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.197E-08 iter # 3 total cpu time : 3.0 secs av.it.: 9.9 thresh= 0.444E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.246E-10 iter # 4 total cpu time : 3.9 secs av.it.: 9.5 thresh= 0.496E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.209E-13 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 4 5 6 Self-consistent Calculation iter # 1 total cpu time : 4.6 secs av.it.: 5.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.779E-07 iter # 2 total cpu time : 5.6 secs av.it.: 10.1 thresh= 0.279E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.287E-08 iter # 3 total cpu time : 6.6 secs av.it.: 10.1 thresh= 0.536E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.314E-10 iter # 4 total cpu time : 7.6 secs av.it.: 9.9 thresh= 0.560E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.609E-13 End of self-consistent calculation Convergence has been achieved Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** omega( 1) = 0.473285 [THz] = 15.787194 [cm-1] omega( 2) = 0.473285 [THz] = 15.787194 [cm-1] omega( 3) = 0.473285 [THz] = 15.787194 [cm-1] omega( 4) = 15.271022 [THz] = 509.389865 [cm-1] omega( 5) = 15.271022 [THz] = 509.389865 [cm-1] omega( 6) = 15.271022 [THz] = 509.389865 [cm-1] ************************************************************************** Mode symmetry, O_h (m-3m) point group: omega( 1 - 3) = 15.8 [cm-1] --> T_1u G_15 G_4- I omega( 4 - 6) = 509.4 [cm-1] --> T_2g G_25' G_5+ R ************************************************************************** Calling punch_plot_ph Writing on file si.drho_G PHONON : 7.70s CPU time, 9.53s wall time INITIALIZATION: phq_setup : 0.00s CPU phq_init : 0.02s CPU phq_init : 0.02s CPU init_vloc : 0.00s CPU ( 2 calls, 0.000 s avg) init_us_1 : 0.01s CPU DYNAMICAL MATRIX: dynmat0 : 0.01s CPU phqscf : 7.21s CPU dynmatrix : 0.00s CPU phqscf : 7.21s CPU solve_linter : 7.18s CPU ( 2 calls, 3.592 s avg) drhodv : 0.02s CPU ( 2 calls, 0.010 s avg) dynmat0 : 0.01s CPU dynmat_us : 0.01s CPU d2ionq : 0.00s CPU dynmat_us : 0.01s CPU phqscf : 7.21s CPU solve_linter : 7.18s CPU ( 2 calls, 3.592 s avg) solve_linter : 7.18s CPU ( 2 calls, 3.592 s avg) dvqpsi_us : 0.20s CPU ( 60 calls, 0.003 s avg) ortho : 0.03s CPU ( 240 calls, 0.000 s avg) cgsolve : 5.40s CPU ( 240 calls, 0.023 s avg) incdrhoscf : 0.58s CPU ( 240 calls, 0.002 s avg) vpsifft : 0.42s CPU ( 180 calls, 0.002 s avg) dv_of_drho : 0.03s CPU ( 24 calls, 0.001 s avg) mix_pot : 0.02s CPU ( 8 calls, 0.003 s avg) symdvscf : 0.56s CPU ( 10 calls, 0.056 s avg) dvqpsi_us : 0.20s CPU ( 60 calls, 0.003 s avg) dvqpsi_us_on : 0.01s CPU ( 60 calls, 0.000 s avg) cgsolve : 5.40s CPU ( 240 calls, 0.023 s avg) ch_psi : 5.29s CPU ( 2364 calls, 0.002 s avg) ch_psi : 5.29s CPU ( 2364 calls, 0.002 s avg) h_psiq : 4.99s CPU ( 2364 calls, 0.002 s avg) last : 0.28s CPU ( 2364 calls, 0.000 s avg) h_psiq : 4.99s CPU ( 2364 calls, 0.002 s avg) firstfft : 2.25s CPU ( 8784 calls, 0.000 s avg) secondfft : 2.23s CPU ( 8784 calls, 0.000 s avg) add_vuspsi : 0.12s CPU ( 2364 calls, 0.000 s avg) incdrhoscf : 0.58s CPU ( 240 calls, 0.002 s avg) General routines calbec : 0.17s CPU ( 5308 calls, 0.000 s avg) cft3 : 0.03s CPU ( 76 calls, 0.000 s avg) cft3s : 5.19s CPU ( 21480 calls, 0.000 s avg) davcio : 0.01s CPU ( 882 calls, 0.000 s avg) write_rec : 0.00s CPU ( 8 calls, 0.000 s avg) PHonon/examples/example13/reference/si.anh_X0000644000700200004540000010055712053145632020234 0ustar marsamoscmDerivative of the force constants 1 2 2 10.2000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1 'Si ' 28.0855000000000 1 1 0.0000000 0.0000000 0.0000000 2 1 0.2500000 0.2500000 0.2500000 Third derivative in cartesian axes q = ( 0.000000000 0.000000000 1.000000000 ) modo: 1 1 1 0.000000000000E+00 0.000000000000E+00 0.277555756156E-16 0.000000000000E+00 0.138777878078E-16 0.000000000000E+00 0.277555756156E-16 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.340446311468E+00 0.000000000000E+00 -0.138777878078E-16 0.000000000000E+00 0.340446311468E+00 0.000000000000E+00 0.138777878078E-16 0.000000000000E+00 1 2 -0.555111512313E-16 -0.385185988877E-32 0.693889390391E-16 -0.308148791102E-32 -0.253164369419E+00 -0.155018457822E-16 0.138777878078E-16 -0.539260384428E-32 0.138777878078E-16 -0.462223186653E-32 0.000000000000E+00 -0.693334779979E-32 -0.253422131712E+00 -0.155176411577E-16 -0.693889390391E-16 0.000000000000E+00 0.000000000000E+00 -0.231111593326E-32 2 1 -0.138777878078E-16 0.385185988877E-32 0.000000000000E+00 0.308148791102E-32 -0.253422131712E+00 0.155176411577E-16 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -0.154074395551E-32 -0.277555756156E-16 0.000000000000E+00 -0.253164369419E+00 0.155018457822E-16 0.277555756156E-16 0.616297582204E-32 0.000000000000E+00 -0.616297582204E-32 2 2 -0.138777878078E-16 0.000000000000E+00 -0.277555756156E-16 0.000000000000E+00 -0.138777878078E-16 0.000000000000E+00 0.138777878078E-16 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.342150971095E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.342150971095E+00 0.000000000000E+00 -0.138777878078E-16 0.000000000000E+00 modo: 2 1 1 0.000000000000E+00 0.000000000000E+00 -0.277555756156E-16 0.000000000000E+00 0.340446311468E+00 0.000000000000E+00 0.832667268469E-16 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.138777878078E-16 0.000000000000E+00 0.340446311468E+00 0.000000000000E+00 0.277555756156E-16 0.000000000000E+00 0.971445146547E-16 0.000000000000E+00 1 2 -0.555111512313E-16 -0.770371977755E-33 -0.693889390391E-16 0.000000000000E+00 0.000000000000E+00 -0.693334779979E-32 0.138777878078E-16 0.770371977755E-33 -0.693889390391E-16 0.154074395551E-32 -0.253164369419E+00 -0.155018457822E-16 0.693889390391E-16 0.231111593326E-32 -0.253422131712E+00 -0.155176411577E-16 0.000000000000E+00 -0.385185988877E-32 2 1 -0.138777878078E-16 0.231111593326E-32 0.000000000000E+00 0.462223186653E-32 0.000000000000E+00 -0.616297582204E-32 0.000000000000E+00 -0.154074395551E-32 0.000000000000E+00 0.000000000000E+00 -0.253422131712E+00 0.155176411577E-16 -0.277555756156E-16 -0.231111593326E-32 -0.253164369419E+00 0.155018457822E-16 -0.555111512313E-16 -0.616297582204E-32 2 2 0.416333634234E-16 0.000000000000E+00 -0.277555756156E-16 0.000000000000E+00 0.342150971095E+00 0.000000000000E+00 0.138777878078E-16 0.000000000000E+00 -0.555111512313E-16 0.000000000000E+00 0.693889390391E-16 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0.000000000000E+00 0.416333634234E-16 0.000000000000E+00 -0.342150971095E+00 0.000000000000E+00 0.277555756156E-16 0.000000000000E+00 -0.342150971095E+00 0.000000000000E+00 -0.832667268469E-16 0.000000000000E+00 1 2 0.555111512313E-16 -0.385185988877E-32 0.253422131712E+00 0.155176190858E-16 0.277555756156E-16 -0.770371977755E-33 0.253164369419E+00 0.155018476845E-16 0.277555756156E-16 -0.693334779979E-32 0.277555756156E-16 0.539260384428E-32 0.277555756156E-16 -0.693334779979E-32 0.000000000000E+00 0.385185988877E-32 0.000000000000E+00 -0.539260384428E-32 2 1 -0.277555756156E-16 -0.770371977755E-32 0.253164369419E+00 -0.155018476845E-16 0.277555756156E-16 -0.154074395551E-32 0.253422131712E+00 -0.155176190858E-16 0.277555756156E-16 0.154074395551E-32 0.555111512313E-16 0.308148791102E-32 -0.277555756156E-16 -0.154074395551E-32 -0.277555756156E-16 -0.924446373306E-32 0.277555756156E-16 0.616297582204E-32 2 2 -0.138777878078E-16 0.000000000000E+00 -0.277555756156E-16 0.000000000000E+00 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0.693889390391E-16 0.000000000000E+00 0.277555756156E-16 0.000000000000E+00 1 2 0.832667268469E-16 -0.231111593326E-32 -0.555111512313E-16 -0.231111593326E-32 0.555111512313E-16 -0.385185988877E-32 -0.277555756156E-16 0.770371977755E-33 0.277555756156E-16 -0.100148357108E-31 0.253164369419E+00 0.155018476845E-16 0.832667268469E-16 -0.231111593326E-32 0.253422131712E+00 0.155176190858E-16 0.555111512313E-16 -0.539260384428E-32 2 1 0.000000000000E+00 -0.462223186653E-32 -0.832667268469E-16 -0.123259516441E-31 0.832667268469E-16 -0.462223186653E-32 0.000000000000E+00 0.154074395551E-32 0.277555756156E-16 -0.770371977755E-32 0.253422131712E+00 -0.155176190858E-16 0.000000000000E+00 -0.154074395551E-32 0.253164369419E+00 -0.155018476845E-16 0.832667268469E-16 0.308148791102E-32 2 2 0.138777878078E-16 0.000000000000E+00 -0.340446311468E+00 0.000000000000E+00 -0.277555756156E-16 0.000000000000E+00 -0.340446311468E+00 0.000000000000E+00 -0.277555756156E-16 0.000000000000E+00 -0.277555756156E-16 0.000000000000E+00 -0.138777878078E-16 0.000000000000E+00 0.277555756156E-16 0.000000000000E+00 -0.277555756156E-16 0.000000000000E+00 PHonon/examples/example13/reference/si.nscf.out0000644000700200004540000002675712053145632020747 0ustar marsamoscm Program PWSCF v.4.0 starts ... Today is 28Apr2008 at 15:57:56 For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW Current dimensions of program pwscf are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 bravais-lattice index = 2 lattice parameter (a_0) = 10.2000 a.u. unit-cell volume = 265.3020 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 24.0000 Ry charge density cutoff = 96.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.200000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Si read from file Si.vbc.UPF Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 431 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Si 4.00 28.08550 Si( 1.00) 16 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 40 cart. coord. in units 2pi/a_0 k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0625000 k( 2) = ( -0.1250000 0.1250000 1.1250000), wk = 0.0000000 k( 3) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0625000 k( 4) = ( -0.3750000 0.3750000 0.8750000), wk = 0.0000000 k( 5) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0625000 k( 6) = ( 0.3750000 -0.3750000 1.6250000), wk = 0.0000000 k( 7) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0625000 k( 8) = ( 0.1250000 -0.1250000 1.3750000), wk = 0.0000000 k( 9) = ( -0.1250000 0.6250000 0.1250000), wk = 0.1250000 k( 10) = ( -0.1250000 0.6250000 1.1250000), wk = 0.0000000 k( 11) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.1250000 k( 12) = ( 0.6250000 -0.1250000 1.8750000), wk = 0.0000000 k( 13) = ( 0.3750000 0.1250000 0.6250000), wk = 0.1250000 k( 14) = ( 0.3750000 0.1250000 1.6250000), wk = 0.0000000 k( 15) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.1250000 k( 16) = ( -0.1250000 -0.8750000 1.1250000), wk = 0.0000000 k( 17) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0625000 k( 18) = ( -0.3750000 0.3750000 1.3750000), wk = 0.0000000 k( 19) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0625000 k( 20) = ( 0.3750000 -0.3750000 2.1250000), wk = 0.0000000 k( 21) = ( -0.1250000 -0.3750000 -0.3750000), wk = 0.1250000 k( 22) = ( -0.1250000 -0.3750000 0.6250000), wk = 0.0000000 k( 23) = ( 0.6250000 0.3750000 0.3750000), wk = 0.1250000 k( 24) = ( 0.6250000 0.3750000 1.3750000), wk = 0.0000000 k( 25) = ( 0.3750000 0.1250000 0.1250000), wk = 0.1250000 k( 26) = ( 0.3750000 0.1250000 1.1250000), wk = 0.0000000 k( 27) = ( 0.1250000 0.1250000 0.6250000), wk = 0.0625000 k( 28) = ( 0.1250000 0.1250000 1.6250000), wk = 0.0000000 k( 29) = ( 0.8750000 0.1250000 0.6250000), wk = 0.1250000 k( 30) = ( 0.8750000 0.1250000 1.6250000), wk = 0.0000000 k( 31) = ( -0.6250000 0.8750000 -0.1250000), wk = 0.1250000 k( 32) = ( -0.6250000 0.8750000 0.8750000), wk = 0.0000000 k( 33) = ( 0.6250000 -0.1250000 0.3750000), wk = 0.1250000 k( 34) = ( 0.6250000 -0.1250000 1.3750000), wk = 0.0000000 k( 35) = ( -0.3750000 0.6250000 0.1250000), wk = 0.1250000 k( 36) = ( -0.3750000 0.6250000 1.1250000), wk = 0.0000000 k( 37) = ( 0.1250000 0.1250000 -0.8750000), wk = 0.0625000 k( 38) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0000000 k( 39) = ( 1.1250000 0.3750000 0.3750000), wk = 0.1250000 k( 40) = ( 1.1250000 0.3750000 1.3750000), wk = 0.0000000 G cutoff = 252.9949 ( 4279 G-vectors) FFT grid: ( 24, 24, 24) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 534, 4) NL pseudopotentials 0.07 Mb ( 534, 8) Each V/rho on FFT grid 0.21 Mb ( 13824) Each G-vector array 0.03 Mb ( 4279) G-vector shells 0.00 Mb ( 86) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.13 Mb ( 534, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) Arrays for rho mixing 1.69 Mb ( 13824, 8) The potential is recalculated from file : si.save/charge-density.dat Starting wfc are 8 atomic wfcs total cpu time spent up to now is 0.06 secs per-process dynamical memory: 2.2 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.9 total cpu time spent up to now is 1.71 secs End of band structure calculation k =-0.1250 0.1250 0.1250 band energies (ev): -5.6138 4.6327 5.9404 5.9404 k =-0.1250 0.1250 1.1250 band energies (ev): -2.4719 -0.6037 2.7180 3.5015 k =-0.3750 0.3750-0.1250 band energies (ev): -4.5483 1.5828 3.8822 5.4511 k =-0.3750 0.3750 0.8750 band energies (ev): -2.8345 -0.4465 2.1552 4.3149 k = 0.3750-0.3750 0.6250 band energies (ev): -3.3458 -0.5903 3.9246 4.6467 k = 0.3750-0.3750 1.6250 band energies (ev): -4.0927 0.2251 5.1322 5.1322 k = 0.1250-0.1250 0.3750 band energies (ev): -5.0672 3.0066 4.8907 4.9782 k = 0.1250-0.1250 1.3750 band energies (ev): -3.9985 1.2999 3.5091 3.9849 k =-0.1250 0.6250 0.1250 band energies (ev): -3.9985 1.2999 3.5091 3.9849 k =-0.1250 0.6250 1.1250 band energies (ev): -2.2825 -0.7123 2.0738 3.2050 k = 0.6250-0.1250 0.8750 band energies (ev): -2.2825 -0.7123 2.0738 3.2050 k = 0.6250-0.1250 1.8750 band energies (ev): -3.9985 1.2999 3.5091 3.9849 k = 0.3750 0.1250 0.6250 band energies (ev): -3.5604 0.3663 2.8491 4.2661 k = 0.3750 0.1250 1.6250 band energies (ev): -4.5483 1.5828 3.8822 5.4511 k =-0.1250-0.8750 0.1250 band energies (ev): -2.4719 -0.6037 2.7180 3.5015 k =-0.1250-0.8750 1.1250 band energies (ev): -2.4719 -0.6037 2.7180 3.5015 k =-0.3750 0.3750 0.3750 band energies (ev): -4.0927 0.2251 5.1322 5.1322 k =-0.3750 0.3750 1.3750 band energies (ev): -3.3458 -0.5903 3.9246 4.6467 k = 0.3750-0.3750 1.1250 band energies (ev): -2.8345 -0.4465 2.1552 4.3149 k = 0.3750-0.3750 2.1250 band energies (ev): -4.5483 1.5828 3.8822 5.4511 k =-0.1250-0.3750-0.3750 band energies (ev): -4.5483 1.5828 3.8822 5.4511 k =-0.1250-0.3750 0.6250 band energies (ev): -3.5604 0.3663 2.8491 4.2661 k = 0.6250 0.3750 0.3750 band energies (ev): -3.3458 -0.5903 3.9246 4.6467 k = 0.6250 0.3750 1.3750 band energies (ev): -3.3458 -0.5903 3.9246 4.6467 k = 0.3750 0.1250 0.1250 band energies (ev): -5.0672 3.0066 4.8907 4.9782 k = 0.3750 0.1250 1.1250 band energies (ev): -2.2825 -0.7123 2.0738 3.2050 k = 0.1250 0.1250 0.6250 band energies (ev): -3.9985 1.2999 3.5091 3.9849 k = 0.1250 0.1250 1.6250 band energies (ev): -5.0672 3.0066 4.8907 4.9782 k = 0.8750 0.1250 0.6250 band energies (ev): -2.2825 -0.7123 2.0738 3.2050 k = 0.8750 0.1250 1.6250 band energies (ev): -2.2825 -0.7123 2.0738 3.2050 k =-0.6250 0.8750-0.1250 band energies (ev): -2.2825 -0.7123 2.0738 3.2050 k =-0.6250 0.8750 0.8750 band energies (ev): -5.0672 3.0066 4.8907 4.9782 k = 0.6250-0.1250 0.3750 band energies (ev): -3.5604 0.3663 2.8491 4.2661 k = 0.6250-0.1250 1.3750 band energies (ev): -2.8345 -0.4465 2.1552 4.3149 k =-0.3750 0.6250 0.1250 band energies (ev): -3.5604 0.3663 2.8491 4.2661 k =-0.3750 0.6250 1.1250 band energies (ev): -3.5604 0.3663 2.8491 4.2661 k = 0.1250 0.1250-0.8750 band energies (ev): -2.4719 -0.6037 2.7180 3.5015 k = 0.1250 0.1250 0.1250 band energies (ev): -5.6138 4.6327 5.9404 5.9404 k = 1.1250 0.3750 0.3750 band energies (ev): -2.8345 -0.4465 2.1552 4.3149 k = 1.1250 0.3750 1.3750 band energies (ev): -3.5604 0.3663 2.8491 4.2661 Writing output data file si.save PWSCF : 1.81s CPU time, 1.92s wall time init_run : 0.04s CPU electrons : 1.65s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.00s CPU Called by electrons: c_bands : 1.65s CPU v_of_rho : 0.00s CPU Called by c_bands: init_us_2 : 0.00s CPU ( 40 calls, 0.000 s avg) cegterg : 1.42s CPU ( 40 calls, 0.035 s avg) Called by *egterg: h_psi : 1.38s CPU ( 556 calls, 0.002 s avg) g_psi : 0.04s CPU ( 476 calls, 0.000 s avg) cdiaghg : 0.07s CPU ( 516 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.03s CPU ( 556 calls, 0.000 s avg) General routines calbec : 0.03s CPU ( 556 calls, 0.000 s avg) cft3 : 0.00s CPU ( 3 calls, 0.000 s avg) cft3s : 1.16s CPU ( 4168 calls, 0.000 s avg) davcio : 0.00s CPU ( 40 calls, 0.000 s avg) PHonon/examples/example13/reference/si.anh_G0000644000700200004540000002601312053145632020205 0ustar marsamoscmDerivative of the force constants 1 2 2 10.2000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1 'Si ' 28.0860000000000 1 1 0.0000000 0.0000000 0.0000000 2 1 0.2500000 0.2500000 0.2500000 Third derivative in cartesian axes q = ( 0.000000000 0.000000000 0.000000000 ) modo: 1 1 1 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -0.138777878078E-16 0.000000000000E+00 0.416333634234E-16 0.000000000000E+00 0.277555756156E-16 0.000000000000E+00 0.383235688562E+00 0.000000000000E+00 -0.693889390391E-16 0.000000000000E+00 0.383235688562E+00 0.000000000000E+00 -0.693889390391E-16 0.000000000000E+00 1 2 0.555111512313E-16 0.000000000000E+00 -0.138777878078E-16 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.416333634234E-16 0.000000000000E+00 -0.693889390391E-16 0.000000000000E+00 -0.385638438801E+00 0.000000000000E+00 0.138777878078E-16 0.000000000000E+00 -0.385638438801E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 2 1 -0.832667268469E-16 0.000000000000E+00 -0.416333634234E-16 0.000000000000E+00 0.277555756156E-16 0.000000000000E+00 -0.277555756156E-16 0.000000000000E+00 0.138777878078E-16 0.000000000000E+00 -0.385638438801E+00 0.000000000000E+00 -0.971445146547E-16 0.000000000000E+00 -0.385638438801E+00 0.000000000000E+00 0.277555756156E-16 0.000000000000E+00 2 2 -0.138777878078E-16 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -0.138777878078E-16 0.000000000000E+00 -0.277555756156E-16 0.000000000000E+00 -0.277555756156E-16 0.000000000000E+00 0.385638438801E+00 0.000000000000E+00 0.138777878078E-16 0.000000000000E+00 0.385638438801E+00 0.000000000000E+00 -0.138777878078E-16 0.000000000000E+00 modo: 2 1 1 -0.277555756156E-16 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.383235688562E+00 0.000000000000E+00 -0.416333634234E-16 0.000000000000E+00 -0.832667268469E-16 0.000000000000E+00 -0.138777878078E-16 0.000000000000E+00 0.383235688562E+00 0.000000000000E+00 0.111022302463E-15 0.000000000000E+00 -0.416333634234E-16 0.000000000000E+00 1 2 0.000000000000E+00 0.000000000000E+00 0.138777878078E-16 0.000000000000E+00 -0.385638438801E+00 0.000000000000E+00 -0.138777878078E-16 0.000000000000E+00 -0.416333634234E-16 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -0.385638438801E+00 0.000000000000E+00 0.138777878078E-16 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 2 1 -0.555111512313E-16 0.000000000000E+00 -0.138777878078E-16 0.000000000000E+00 -0.385638438801E+00 0.000000000000E+00 0.128395329626E-33 0.000000000000E+00 0.416333634234E-16 0.000000000000E+00 0.277555756156E-16 0.000000000000E+00 -0.385638438801E+00 0.000000000000E+00 -0.693889390391E-16 0.000000000000E+00 -0.832667268469E-16 0.000000000000E+00 2 2 0.971445146547E-16 0.000000000000E+00 0.555111512313E-16 0.000000000000E+00 0.385638438801E+00 0.000000000000E+00 0.138777878078E-15 0.000000000000E+00 0.832667268469E-16 0.000000000000E+00 -0.124900090270E-15 0.000000000000E+00 0.385638438801E+00 0.000000000000E+00 -0.111022302463E-15 0.000000000000E+00 0.180411241502E-15 0.000000000000E+00 modo: 3 1 1 0.277555756156E-16 0.000000000000E+00 0.383235688562E+00 0.000000000000E+00 0.416333634234E-16 0.000000000000E+00 0.383235688562E+00 0.000000000000E+00 0.832667268469E-16 0.000000000000E+00 0.138777878078E-16 0.000000000000E+00 -0.138777878078E-16 0.000000000000E+00 -0.555111512313E-16 0.000000000000E+00 -0.138777878078E-16 0.000000000000E+00 1 2 0.555111512313E-16 0.000000000000E+00 -0.385638438801E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -0.385638438801E+00 0.000000000000E+00 -0.138777878078E-16 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.693889390391E-16 0.000000000000E+00 -0.138777878078E-16 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 2 1 0.128395329626E-33 0.000000000000E+00 -0.385638438801E+00 0.000000000000E+00 0.832667268469E-16 0.000000000000E+00 -0.385638438801E+00 0.000000000000E+00 0.693889390391E-16 0.000000000000E+00 -0.277555756156E-16 0.000000000000E+00 0.138777878078E-16 0.000000000000E+00 0.693889390391E-16 0.000000000000E+00 0.832667268469E-16 0.000000000000E+00 2 2 0.416333634234E-16 0.000000000000E+00 0.385638438801E+00 0.000000000000E+00 0.416333634234E-16 0.000000000000E+00 0.385638438801E+00 0.000000000000E+00 0.277555756156E-16 0.000000000000E+00 0.138777878078E-16 0.000000000000E+00 0.138777878078E-16 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -0.138777878078E-16 0.000000000000E+00 modo: 4 1 1 -0.277555756156E-16 0.000000000000E+00 0.693889390391E-16 0.000000000000E+00 0.832667268469E-16 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.971445146547E-16 0.000000000000E+00 -0.385638438801E+00 0.000000000000E+00 0.277555756156E-16 0.000000000000E+00 -0.385638438801E+00 0.000000000000E+00 0.832667268469E-16 0.000000000000E+00 1 2 0.416333634234E-16 0.000000000000E+00 0.641976648129E-34 0.000000000000E+00 -0.641976648129E-34 0.000000000000E+00 -0.277555756156E-16 0.000000000000E+00 -0.641976648129E-34 0.000000000000E+00 0.385638438801E+00 0.000000000000E+00 0.555111512313E-16 0.000000000000E+00 0.385638438801E+00 0.000000000000E+00 -0.641976648129E-34 0.000000000000E+00 2 1 -0.124900090270E-15 0.000000000000E+00 -0.555111512313E-16 0.000000000000E+00 0.277555756156E-16 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.555111512313E-16 0.000000000000E+00 0.385638438801E+00 0.000000000000E+00 -0.693889390391E-16 0.000000000000E+00 0.385638438801E+00 0.000000000000E+00 -0.277555756156E-16 0.000000000000E+00 2 2 -0.138777878078E-16 0.000000000000E+00 -0.277555756156E-16 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.138777878078E-16 0.000000000000E+00 -0.277555756156E-16 0.000000000000E+00 -0.383235688562E+00 0.000000000000E+00 -0.555111512313E-16 0.000000000000E+00 -0.383235688562E+00 0.000000000000E+00 -0.555111512313E-16 0.000000000000E+00 modo: 5 1 1 -0.277555756156E-16 0.000000000000E+00 0.138777878078E-16 0.000000000000E+00 -0.385638438801E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.416333634234E-16 0.000000000000E+00 0.277555756156E-16 0.000000000000E+00 -0.385638438801E+00 0.000000000000E+00 -0.138777878078E-16 0.000000000000E+00 -0.277555756156E-16 0.000000000000E+00 1 2 -0.138777878078E-16 0.000000000000E+00 -0.111022302463E-15 0.000000000000E+00 0.385638438801E+00 0.000000000000E+00 -0.832667268469E-16 0.000000000000E+00 -0.111022302463E-15 0.000000000000E+00 -0.555111512313E-16 0.000000000000E+00 0.385638438801E+00 0.000000000000E+00 0.111022302463E-15 0.000000000000E+00 0.641976648129E-34 0.000000000000E+00 2 1 -0.693889390391E-16 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.385638438801E+00 0.000000000000E+00 0.555111512313E-16 0.000000000000E+00 0.111022302463E-15 0.000000000000E+00 0.277555756156E-16 0.000000000000E+00 0.385638438801E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -0.832667268469E-16 0.000000000000E+00 2 2 -0.138777878078E-16 0.000000000000E+00 0.277555756156E-16 0.000000000000E+00 -0.383235688562E+00 0.000000000000E+00 0.138777878078E-16 0.000000000000E+00 0.277555756156E-16 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -0.383235688562E+00 0.000000000000E+00 0.277555756156E-16 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 modo: 6 1 1 -0.832667268469E-16 0.000000000000E+00 -0.385638438801E+00 0.000000000000E+00 -0.277555756156E-16 0.000000000000E+00 -0.385638438801E+00 0.000000000000E+00 -0.138777878078E-16 0.000000000000E+00 -0.277555756156E-16 0.000000000000E+00 -0.277555756156E-16 0.000000000000E+00 0.138777878078E-16 0.000000000000E+00 -0.277555756156E-16 0.000000000000E+00 1 2 -0.416333634234E-16 0.000000000000E+00 0.385638438801E+00 0.000000000000E+00 -0.111022302463E-15 0.000000000000E+00 0.385638438801E+00 0.000000000000E+00 -0.641976648129E-34 0.000000000000E+00 0.641976648129E-34 0.000000000000E+00 0.555111512313E-16 0.000000000000E+00 0.555111512313E-16 0.000000000000E+00 -0.555111512313E-16 0.000000000000E+00 2 1 -0.416333634234E-16 0.000000000000E+00 0.385638438801E+00 0.000000000000E+00 0.832667268469E-16 0.000000000000E+00 0.385638438801E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -0.277555756156E-16 0.000000000000E+00 0.971445146547E-16 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.277555756156E-16 0.000000000000E+00 2 2 -0.416333634234E-16 0.000000000000E+00 -0.383235688562E+00 0.000000000000E+00 -0.555111512313E-16 0.000000000000E+00 -0.383235688562E+00 0.000000000000E+00 -0.277555756156E-16 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -0.277555756156E-16 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 PHonon/examples/example13/reference/si.d3G.out0000644000700200004540000002233412053145632020416 0ustar marsamoscm Program D3TOTEN v.4.0 starts ... Today is 28Apr2008 at 15:57:30 READING PATTERNS FROM FILE si.drho_G.pat crystal is bravais-lattice index = 2 lattice parameter (a_0) = 10.2000 a.u. unit-cell volume = 265.3020 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 kinetic-energy cut-off = 24.0000 Ry charge density cut-off = 96.0000 Ry celldm(1)= 10.20000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Si 0.0308 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 Si 0.0308 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.00000 0.00000 0.00000 ) Computing all the modes 48 + 1 = 49 q=0 Sym.Ops. G cutoff = 252.9949 ( 4279 G-vectors) FFT grid: ( 24, 24, 24) number of k points= 10 cart. coord. in units 2pi/a_0 k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0625000 k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.1875000 k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.1875000 k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.1875000 k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.1875000 k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.3750000 k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.3750000 k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.1875000 k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0625000 k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.1875000 PseudoPot. # 1 for Si read from file Si.vbc.UPF Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 431 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 2 irreducible representations Representation 1 3 modes - To be done Representation 2 3 modes - To be done ** Complex Version ** D3TOTEN : 0.47s CPU time, 0.48s wall time Nscf calculating of the perturbed wavefunctions Calculating for the wavevector q=0 at the original k-points Representation # 1 modes # 1 2 3 thresh= 0.100E-04 total cpu time : 12.4 secs av.it.: 160.9 Representation # 2 modes # 4 5 6 thresh= 0.100E-04 total cpu time : 23.8 secs av.it.: 158.7 gen_dwfc(3) cpu time: 23.37 sec Total time: 23.84 sec Finished the ncf calculation of the perturbed wavefunctions calling gen_dpdvp gen_dpdvp cpu time: 0.00 sec Total time: 23.84 sec Calculating the matrix elements calling dpsidvdpsi: 1 dpsidvdpsi 1 cpu time: 0.16 sec Total time: 24.00 sec calling dpsidvdpsi: 2 dpsidvdpsi 2 cpu time: 0.17 sec Total time: 24.16 sec calling dpsidvdpsi: 3 dpsidvdpsi 3 cpu time: 0.16 sec Total time: 24.32 sec calling dpsidvdpsi: 4 dpsidvdpsi 4 cpu time: 0.16 sec Total time: 24.49 sec calling dpsidvdpsi: 5 dpsidvdpsi 5 cpu time: 0.16 sec Total time: 24.65 sec calling dpsidvdpsi: 6 dpsidvdpsi 6 cpu time: 0.16 sec Total time: 24.81 sec Calculating the matrix elements < psi|dH|psi> calling dpsidpsidv dpsidpsidv cpu time: 0.02 sec Total time: 24.83 sec Calculating the matrix elements calling drhod2v 1 0.000000 0.000000 -0.574542 0.000000 -0.432938 0.000000 -0.574542 0.000000 0.000000 0.000000 0.109853 0.000000 -0.432938 0.000000 0.109853 0.000000 0.000000 0.000000 2 0.000000 0.000000 -0.574542 0.000000 -0.432938 0.000000 -0.574542 0.000000 0.000000 0.000000 0.109853 0.000000 -0.432938 0.000000 0.109853 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.439858 0.000000 -0.579528 0.000000 0.439858 0.000000 0.000000 0.000000 0.016539 0.000000 -0.579528 0.000000 0.016539 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.439858 0.000000 -0.579528 0.000000 0.439858 0.000000 0.000000 0.000000 0.016539 0.000000 -0.579528 0.000000 0.016539 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.077641 0.000000 0.079455 0.000000 0.077641 0.000000 0.000000 0.000000 0.719208 0.000000 0.079455 0.000000 0.719208 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.077641 0.000000 0.079455 0.000000 0.077641 0.000000 0.000000 0.000000 0.719208 0.000000 0.079455 0.000000 0.719208 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.976940 0.000000 0.303098 0.000000 0.976940 0.000000 0.000000 0.000000 -0.589267 0.000000 0.303098 0.000000 -0.589267 0.000000 0.000000 0.000000 2 0.000000 0.000000 -0.976940 0.000000 -0.303098 0.000000 -0.976940 0.000000 0.000000 0.000000 0.589267 0.000000 -0.303098 0.000000 0.589267 0.000000 0.000000 0.000000 1 0.000000 0.000000 -0.653905 0.000000 0.270991 0.000000 -0.653905 0.000000 0.000000 0.000000 -0.944715 0.000000 0.270991 0.000000 -0.944715 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.653905 0.000000 -0.270991 0.000000 0.653905 0.000000 0.000000 0.000000 0.944715 0.000000 -0.270991 0.000000 0.944715 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.107292 0.000000 -1.108247 0.000000 0.107292 0.000000 0.000000 0.000000 -0.392165 0.000000 -1.108247 0.000000 -0.392165 0.000000 0.000000 0.000000 2 0.000000 0.000000 -0.107292 0.000000 1.108247 0.000000 -0.107292 0.000000 0.000000 0.000000 0.392165 0.000000 1.108247 0.000000 0.392165 0.000000 0.000000 0.000000 drhod2v cpu time: 0.13 sec Total time: 24.96 sec Calculating the matrix elements calling d3vrho d3vrho cpu time: 0.07 sec Total time: 25.03 sec Calculating the Ewald contribution calling d3ionq Alpha used in Ewald sum = 1.0000 d3ionq cpu time: 0.01 sec Total time: 25.04 sec Calculating the valence contribution calling d3_valence d3_valence cpu time: 0.00 sec Total time: 25.04 sec calling drho_cc(+1) drho_cc(+1) cpu time: 0.00 sec Total time: 25.04 sec Calculating the exchange-correlation contribution calling d3_exc d3_exc cpu time: 0.01 sec Total time: 25.05 sec Calculating the core-correction contribution calling d3dyn_cc d3dyn_cc cpu time: 0.00 sec Total time: 25.05 sec Symmetrizing and writing the tensor to disc calling d3matrix Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 d3matrix cpu time: 0.00 sec Total time: 25.06 sec D3TOTEN : 25.06s CPU time, 25.41s wall time d3_setup : 0.00s CPU phq_init : 0.02s CPU solve_linter : 23.37s CPU ( 2 calls, 11.683 s avg) ortho : 0.00s CPU ( 60 calls, 0.000 s avg) cgsolve : 23.19s CPU ( 60 calls, 0.387 s avg) cgsolve : 23.19s CPU ( 60 calls, 0.387 s avg) ch_psi : 22.73s CPU ( 10393 calls, 0.002 s avg) ch_psi : 22.73s CPU ( 10393 calls, 0.002 s avg) h_psiq : 21.53s CPU ( 10393 calls, 0.002 s avg) last : 1.13s CPU ( 10393 calls, 0.000 s avg) h_psiq : 21.53s CPU ( 10393 calls, 0.002 s avg) firstfft : 9.84s CPU ( 38437 calls, 0.000 s avg) secondfft : 9.56s CPU ( 38437 calls, 0.000 s avg) General routines calbec : 0.75s CPU ( 20826 calls, 0.000 s avg) cft3 : 0.02s CPU ( 34 calls, 0.001 s avg) cft3s : 19.18s CPU ( 80234 calls, 0.000 s avg) davcio : 0.00s CPU ( 5668 calls, 0.000 s avg) PHonon/examples/example13/run_example0000755000700200004540000001111212053145632017135 0ustar marsamoscm#!/bin/sh ############################################################################### ## ## HIGH VERBOSITY EXAMPLE ## ############################################################################### # run from directory where this script is cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname EXAMPLE_DIR=`pwd` # check whether echo has the -e option if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi $ECHO $ECHO "$EXAMPLE_DIR : starting" $ECHO $ECHO "This example shows how to use pw.x, ph.x and d3.x to calculate the" $ECHO "third-order expansion coefficients of the total energy of Si." # set the needed environment variables . ../../../environment_variables # required executables and pseudopotentials BIN_LIST="pw.x ph.x d3.x" PSEUDO_LIST="Si.pz-vbc.UPF" $ECHO $ECHO " executables directory: $BIN_DIR" $ECHO " pseudo directory: $PSEUDO_DIR" $ECHO " temporary directory: $TMP_DIR" $ECHO " checking that needed directories and files exist...\c" # check for directories for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do if test ! -d $DIR ; then $ECHO $ECHO "ERROR: $DIR not existent or not a directory" $ECHO "Aborting" exit 1 fi done for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do if test ! -d $DIR ; then mkdir $DIR fi done cd $EXAMPLE_DIR/results # check for executables for FILE in $BIN_LIST ; do if test ! -x $BIN_DIR/$FILE ; then $ECHO $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable" $ECHO "Aborting" exit 1 fi done # check for pseudopotentials for FILE in $PSEUDO_LIST ; do if test ! -r $PSEUDO_DIR/$FILE ; then $ECHO $ECHO "Downloading $FILE to $PSEUDO_DIR...\c" $WGET $PSEUDO_DIR/$FILE $NETWORK_PSEUDO/$FILE 2> /dev/null fi if test $? != 0; then $ECHO $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable" $ECHO "Aborting" exit 1 fi done $ECHO " done" # how to run executables PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX" PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX" D3_COMMAND="$PARA_PREFIX $BIN_DIR/d3.x $PARA_POSTFIX" $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO " running ph.x as: $PH_COMMAND" $ECHO " running d3.x as: $D3_COMMAND" $ECHO # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/* $ECHO " done" # self-consistent calculation cat > si.scf.in << EOF &control calculation = 'scf' restart_mode='from_scratch', prefix='si', tstress = .true. tprnfor = .true. pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' / &system ibrav= 2, celldm(1) =10.20, nat= 2, ntyp= 1, ecutwfc =24.0, / &electrons mixing_beta = 0.7 conv_thr = 1.0d-8 / ATOMIC_SPECIES Si 28.086 Si.pz-vbc.UPF ATOMIC_POSITIONS Si 0.00 0.00 0.00 Si 0.25 0.25 0.25 K_POINTS {automatic} 4 4 4 1 1 1 EOF $ECHO " running the scf calculation for Si...\c" $PW_COMMAND < si.scf.in > si.scf.out check_failure $? $ECHO " done" # calculation of the dynamical matrix at Gamma cat > si.phG.in << EOF phonons of Si at Gamma &inputph tr2_ph=1.0d-12, prefix='si', epsil=.false., trans=.true., zue=.false., amass(1)=28.0855, amass(2)=28.0855, outdir='$TMP_DIR/', fildyn='si.dyn_G', fildrho='si.drho_G', / 0.0 0.0 0.0 EOF $ECHO " running the phonon calculation for Si at Gamma...\c" $PH_COMMAND < si.phG.in > si.phG.out check_failure $? $ECHO " done" # calculation of the anharmonic tensor at Gamma cat > si.d3G.in << EOF Anharm at Gamma &inputph prefix = 'si', fildrho = 'si.drho_G', fild0rho = 'si.drho_G', amass(1) = 28.0855, outdir = '$TMP_DIR/', fildyn = 'si.anh_G', / 0.0 0.0 0.0 EOF $ECHO " running the calculation of D3(0,0,0)...\c" $D3_COMMAND < si.d3G.in > si.d3G.out check_failure $? $ECHO " done" # calculation of the dynamical matrix at the X-point cat > si.phX.in << EOF phonons of Si at the X-point &inputph tr2_ph=1.0d-12, prefix='si', trans=.true., amass(1)=28.0855, amass(2)=28.0855, outdir='$TMP_DIR/', fildyn='si.dyn_X', fildrho='si.drho_X', / 0.0 0.0 1.0 EOF $ECHO " running the phonon calculation for Si at X...\c" $PH_COMMAND < si.phX.in > si.phX.out check_failure $? $ECHO " done" # calculation of the anharmonic tensor at X cat > si.d3X.in << EOF Anharm at the X-point &inputph prefix = 'si', fildrho = 'si.drho_X', fild0rho = 'si.drho_G', amass(1) = 28.0855, outdir = '$TMP_DIR/', fildyn = 'si.anh_X', / 0.0 0.0 1.0 EOF $ECHO " running the calculation of D3(0,X,-X)...\c" $D3_COMMAND < si.d3X.in > si.d3X.out check_failure $? $ECHO " done" $ECHO $ECHO "$EXAMPLE_DIR: done" PHonon/examples/example13/run_xml_example0000755000700200004540000001342012053145632020021 0ustar marsamoscm#!/bin/sh ############################################################################### ## ## HIGH VERBOSITY EXAMPLE ## ############################################################################### # run from directory where this script is cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname EXAMPLE_DIR=`pwd` # check whether echo has the -e option if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi $ECHO $ECHO "$EXAMPLE_DIR : starting" $ECHO $ECHO "This example shows how to use pw.x, ph.x and d3.x to calculate the" $ECHO "third-order expansion coefficients of the total energy of Si." # set the needed environment variables . ../../../environment_variables # required executables and pseudopotentials BIN_LIST="pw.x ph.x d3.x" PSEUDO_LIST="Si.pz-vbc.UPF" $ECHO $ECHO " executables directory: $BIN_DIR" $ECHO " pseudo directory: $PSEUDO_DIR" $ECHO " temporary directory: $TMP_DIR" $ECHO " checking that needed directories and files exist...\c" # check for directories for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do if test ! -d $DIR ; then $ECHO $ECHO "ERROR: $DIR not existent or not a directory" $ECHO "Aborting" exit 1 fi done for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do if test ! -d $DIR ; then mkdir $DIR fi done cd $EXAMPLE_DIR/results # check for executables for FILE in $BIN_LIST ; do if test ! -x $BIN_DIR/$FILE ; then $ECHO $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable" $ECHO "Aborting" exit 1 fi done # check for pseudopotentials for FILE in $PSEUDO_LIST ; do if test ! -r $PSEUDO_DIR/$FILE ; then $ECHO $ECHO "Downloading $FILE to $PSEUDO_DIR...\c" $WGET $PSEUDO_DIR/$FILE \ http://www.quantum-espresso.org/pseudo/1.3/UPF/$FILE 2> /dev/null fi if test $? != 0; then $ECHO $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable" $ECHO "Aborting" exit 1 fi done $ECHO " done" # how to run executables PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX" PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX" D3_COMMAND="$PARA_PREFIX $BIN_DIR/d3.x $PARA_POSTFIX" $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO " running ph.x as: $PH_COMMAND" $ECHO " running d3.x as: $D3_COMMAND" $ECHO # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/* $ECHO " done" # self-consistent calculation cat > si.scf.xml << EOF 0.0 0.0 0.0 0.0 0.0 28.086 Si.pz-vbc.UPF 0.00 0.00 0.00 0.25 0.25 0.25 from_scratch $PSEUDO_DIR/ $TMP_DIR true true 24.0 0.7 1.0d-8 4 4 4 1 1 1 EOF $ECHO " running the scf calculation for Si...\c" $PW_COMMAND < si.scf.xml > si.scf.out check_failure $? $ECHO " done" # calculation of the dynamical matrix at Gamma cat > si.phG.in << EOF phonons of Si at Gamma &inputph tr2_ph=1.0d-12, prefix='si', epsil=.false., trans=.true., zue=.false., amass(1)=28.0855, amass(2)=28.0855, outdir='$TMP_DIR/', fildyn='si.dyn_G', fildrho='si.drho_G', / 0.0 0.0 0.0 EOF $ECHO " running the phonon calculation for Si at Gamma...\c" $PH_COMMAND < si.phG.in > si.phG.out check_failure $? $ECHO " done" # calculation of the anharmonic tensor at Gamma cat > si.d3G.in << EOF Anharm at Gamma &inputph prefix = 'si', fildrho = 'si.drho_G', fild0rho = 'si.drho_G', amass(1) = 28.0855, outdir = '$TMP_DIR/', fildyn = 'si.anh_G', / 0.0 0.0 0.0 EOF $ECHO " running the calculation of D3(0,0,0)...\c" $D3_COMMAND < si.d3G.in > si.d3G.out check_failure $? $ECHO " done" # calculation of the dynamical matrix at the X-point cat > si.phX.in << EOF phonons of Si at the X-point &inputph tr2_ph=1.0d-12, prefix='si', trans=.true., amass(1)=28.0855, amass(2)=28.0855, outdir='$TMP_DIR/', fildyn='si.dyn_X', fildrho='si.drho_X', / 0.0 0.0 1.0 EOF $ECHO " running the phonon calculation for Si at X...\c" $PH_COMMAND < si.phX.in > si.phX.out check_failure $? $ECHO " done" # calculation of the anharmonic tensor at X cat > si.d3X.in << EOF Anharm at the X-point &inputph prefix = 'si', fildrho = 'si.drho_X', fild0rho = 'si.drho_G', amass(1) = 28.0855, outdir = '$TMP_DIR/', fildyn = 'si.anh_X', / 0.0 0.0 1.0 EOF $ECHO " running the calculation of D3(0,X,-X)...\c" $D3_COMMAND < si.d3X.in > si.d3X.out check_failure $? $ECHO " done" $ECHO $ECHO "$EXAMPLE_DIR: done" PHonon/examples/example13/README0000644000700200004540000000306412053145632015557 0ustar marsamoscmThis example shows the use of th D3 code to calculate the third-order expansion coefficients with respect to atomic displacement for Silicon. First a normal self-consistent calculation is done. Then a phonon calculation for the Gamma point is performed. With these preliminary steps the coefficients C(0,0,0) are calculated. For the X-point a non self-consistent calculation of groundstate and the phonon calculation for this point is done. Afterwards C(0,X,-X) is calculated. By displacing one atom, one can get also these coefficients by a finite-difference mathod. We give first the values obtained by the 2n+1 method, then the values by the finite-differences. All units are in Ryd/(a_b)^3. tensor | 2n+1 | fin. dif. ------------------------------------------------------------ C_{x,y,z} (0,0,0|1,1,1) | 0.38314 | 0.38446 ------------------------------------------------------------ C_{x,y,z} (0,X,-X|1,1,1) | 0.34043 | 0.34109 C_{x,x,z} (0,X,-X|1,1,2) | -0.25316 | -0.25296 C_{z,x,y} (0,X,-X|1,1,1) | 0.35781 | 0.35767 C_{z,x,x} (0,X,-X|1,1,2) | -0.25706 | -0.25491 C_{z,z,z} (0,X,-X|1,1,2) | -0.13133 | -0.12813 The results of these calculations are also compared with the ones of Debernardi given in paranthesis, see Debernardi, PhD thesis (1995), page 81, available at http://www.sissa.it/cm/phd.php The units are in eV/(Angstrom)^3. B_xyz = -281.43 (-284.25) I_zaa = 225.82 (227.37) I_zbb = -37.00 (-37.64) I_zcc = 48.23 (49.91) I_xac = 436.01 (441.32) I_ybc = -64.10 (-63.91) PHonon/examples/example06/0000755000700200004540000000000012053440301014665 5ustar marsamoscmPHonon/examples/example06/reference/0000755000700200004540000000000012053440303016625 5ustar marsamoscmPHonon/examples/example06/reference/bands.pt.co0000644000700200004540000000004212053145633020665 0ustar marsamoscm# Re (Im(k)), E-Ef # k-point 1 PHonon/examples/example06/reference/bands.pt.im0000644000700200004540000000102512053145633020673 0ustar marsamoscm# Im(k), E-Ef # k-point 1 -0.1581 0.0000 -0.1581 0.0000 -0.3623 0.0000 -0.3623 0.0000 -0.4880 0.0000 -0.4880 0.0000 -1.0638 0.0000 -1.0638 0.0000 -1.1298 0.0000 -1.1298 0.0000 -1.1420 0.0000 -1.1420 0.0000 -1.0638 0.0000 -1.0638 0.0000 -1.1298 0.0000 -1.1298 0.0000 -1.1420 0.0000 -1.1420 0.0000 -0.4880 0.0000 -0.4880 0.0000 -0.3623 0.0000 -0.3623 0.0000 -0.1581 0.0000 -0.1581 0.0000 PHonon/examples/example06/reference/pt.ph.out0000644000700200004540000002357612053145633020434 0ustar marsamoscm Program PHONON v.4.1a starts ... Today is 10Jul2009 at 17:48:22 Parallel version (MPI) Number of processors in use: 1 Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 27 npp = 27 ncplane = 729 Planes per process (smooth): nr3s= 20 npps= 20 ncplanes= 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 27 475 6855 20 223 2229 73 411 Check: negative/imaginary core charge= -0.000004 0.000000 bravais-lattice index = 2 lattice parameter (a_0) = 7.4200 a.u. unit-cell volume = 102.1296 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 30.0000 Ry charge density cut-off = 250.0000 Ry convergence threshold = 1.0E-16 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) Non magnetic calculation with spin-orbit celldm(1)= 7.42000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Pt 195.0780 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 49 Sym.Ops. (with q -> -q+G ) G cutoff = 348.6487 ( 6855 G-vectors) FFT grid: ( 27, 27, 27) G cutoff = 167.3514 ( 2229 G-vectors) smooth grid: ( 20, 20, 20) number of k points= 2 gaussian broad. (Ry)= 0.0200 ngauss = 1 cart. coord. in units 2pi/a_0 k( 1) = ( -0.2500000 0.2500000 0.2500000), wk = 0.2500000 k( 2) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.7500000 PseudoPot. # 1 for Pt read from file Pt.rel-pz-n-rrkjus.UPF Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1277 points, 6 beta functions with: l(1) = 2 l(2) = 2 l(3) = 2 l(4) = 2 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients Atomic displacements: There are 1 irreducible representations Representation 1 3 modes -T_1u G_15 G_4- To be done PHONON : 3.49s CPU time, 3.56s wall time Alpha used in Ewald sum = 2.6000 Representation # 1 modes # 1 2 3 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -0.4109E-32 0.6269E-37 Pert. # 2: Fermi energy shift (Ry) = -0.2054E-32 -0.7837E-38 Pert. # 3: Fermi energy shift (Ry) = 0.8217E-32 0.3135E-37 iter # 1 total cpu time : 5.9 secs av.it.: 6.3 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.387E-07 Pert. # 1: Fermi energy shift (Ry) = -0.4109E-32 0.6122E-40 Pert. # 2: Fermi energy shift (Ry) = -0.2054E-32 -0.7653E-41 Pert. # 3: Fermi energy shift (Ry) = 0.1027E-31 0.3061E-40 iter # 2 total cpu time : 8.0 secs av.it.: 14.0 thresh= 0.197E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.114E-08 Pert. # 1: Fermi energy shift (Ry) = 0.4109E-32 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = -0.1284E-31 0.5740E-40 Pert. # 3: Fermi energy shift (Ry) = 0.6163E-32 -0.3061E-40 iter # 3 total cpu time : 10.0 secs av.it.: 13.2 thresh= 0.337E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.436E-10 Pert. # 1: Fermi energy shift (Ry) = -0.2054E-32 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = -0.4622E-32 0.5740E-40 Pert. # 3: Fermi energy shift (Ry) = 0.6163E-32 -0.3061E-40 iter # 4 total cpu time : 12.0 secs av.it.: 12.8 thresh= 0.660E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.123E-13 Pert. # 1: Fermi energy shift (Ry) = 0.2054E-32 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = -0.2054E-32 0.5740E-40 Pert. # 3: Fermi energy shift (Ry) = 0.0000E+00 -0.3061E-40 iter # 5 total cpu time : 14.0 secs av.it.: 13.3 thresh= 0.111E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.185E-15 Pert. # 1: Fermi energy shift (Ry) = -0.2054E-32 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = -0.4109E-32 0.5740E-40 Pert. # 3: Fermi energy shift (Ry) = -0.2054E-32 -0.3061E-40 iter # 6 total cpu time : 15.8 secs av.it.: 12.2 thresh= 0.136E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.215E-17 End of self-consistent calculation Convergence has been achieved Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** omega( 1) = 0.153605 [THz] = 5.123754 [cm-1] omega( 2) = 0.153605 [THz] = 5.123754 [cm-1] omega( 3) = 0.153605 [THz] = 5.123754 [cm-1] ************************************************************************** Mode symmetry, O_h (m-3m) point group: omega( 1 - 3) = 5.1 [cm-1] --> T_1u G_15 G_4- I ************************************************************************** PWSCF : 13.91s CPU Called by init_run: Called by electrons: v_of_rho : 0.00s CPU newd : 0.08s CPU Called by c_bands: init_us_2 : 0.00s CPU ( 22 calls, 0.000 s avg) Called by *egterg: s_psi : 0.32s CPU ( 1208 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.15s CPU ( 586 calls, 0.000 s avg) General routines calbec : 0.25s CPU ( 1296 calls, 0.000 s avg) cft3s : 6.71s CPU ( 23656 calls, 0.000 s avg) interpolate : 0.01s CPU ( 4 calls, 0.002 s avg) davcio : 0.00s CPU ( 204 calls, 0.000 s avg) Parallel routines PHONON : 15.88s CPU time, 17.83s wall time INITIALIZATION: phq_setup : 0.02s CPU phq_init : 1.49s CPU phq_init : 1.49s CPU set_drhoc : 1.13s CPU ( 3 calls, 0.377 s avg) init_vloc : 0.00s CPU init_us_1 : 1.37s CPU newd : 0.08s CPU dvanqq : 0.37s CPU drho : 0.60s CPU DYNAMICAL MATRIX: dynmat0 : 0.81s CPU phqscf : 11.58s CPU dynmatrix : 0.00s CPU phqscf : 11.58s CPU solve_linter : 11.56s CPU drhodv : 0.02s CPU dynmat0 : 0.81s CPU dynmat_us : 0.05s CPU d2ionq : 0.00s CPU dynmatcc : 0.76s CPU dynmat_us : 0.05s CPU addusdynmat : 0.02s CPU phqscf : 11.58s CPU solve_linter : 11.56s CPU solve_linter : 11.56s CPU dvqpsi_us : 0.18s CPU ( 6 calls, 0.029 s avg) ortho : 0.06s CPU ( 36 calls, 0.002 s avg) cgsolve : 6.78s CPU ( 36 calls, 0.188 s avg) incdrhoscf : 0.48s CPU ( 36 calls, 0.013 s avg) addusddens : 0.74s CPU ( 7 calls, 0.105 s avg) vpsifft : 0.41s CPU ( 30 calls, 0.014 s avg) dv_of_drho : 0.16s CPU ( 18 calls, 0.009 s avg) mix_pot : 0.17s CPU ( 6 calls, 0.028 s avg) ef_shift : 0.05s CPU ( 7 calls, 0.007 s avg) localdos : 0.21s CPU psymdvscf : 0.67s CPU ( 6 calls, 0.111 s avg) newdq : 1.41s CPU ( 6 calls, 0.235 s avg) adddvscf : 0.02s CPU ( 30 calls, 0.001 s avg) drhodvus : 0.00s CPU dvqpsi_us : 0.18s CPU ( 6 calls, 0.029 s avg) dvqpsi_us_on : 0.04s CPU ( 6 calls, 0.007 s avg) cgsolve : 6.78s CPU ( 36 calls, 0.188 s avg) ch_psi : 6.70s CPU ( 586 calls, 0.011 s avg) ch_psi : 6.70s CPU ( 586 calls, 0.011 s avg) h_psiq : 6.25s CPU ( 586 calls, 0.011 s avg) last : 0.43s CPU ( 586 calls, 0.001 s avg) h_psiq : 6.25s CPU ( 586 calls, 0.011 s avg) firstfft : 2.84s CPU ( 4894 calls, 0.001 s avg) secondfft : 2.81s CPU ( 4894 calls, 0.001 s avg) add_vuspsi : 0.15s CPU ( 586 calls, 0.000 s avg) incdrhoscf : 0.48s CPU ( 36 calls, 0.013 s avg) drhodvus : 0.00s CPU General routines calbec : 0.25s CPU ( 1296 calls, 0.000 s avg) cft3s : 6.71s CPU ( 23656 calls, 0.000 s avg) cinterpolate : 0.27s CPU ( 151 calls, 0.002 s avg) davcio : 0.00s CPU ( 204 calls, 0.000 s avg) write_rec : 0.02s CPU ( 7 calls, 0.003 s avg) PHonon/examples/example06/reference/bands.pt.re0000644000700200004540000000043112053145633020674 0ustar marsamoscm# Re(k), E-Ef # k-point 1 -0.0642 0.0000 0.0642 0.0000 -0.0642 0.0000 0.0642 0.0000 -0.1971 0.0000 0.1971 0.0000 -0.1971 0.0000 0.1971 0.0000 -0.3204 0.0000 0.3204 0.0000 -0.3204 0.0000 0.3204 0.0000 PHonon/examples/example06/reference/pt.scf_ph.out0000644000700200004540000002267212053145633021263 0ustar marsamoscm Program PWSCF v.4.1a starts ... Today is 10Jul2009 at 17:48:16 Parallel version (MPI) Number of processors in use: 1 For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW Current dimensions of program pwscf are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Waiting for input... Subspace diagonalization in iterative solution of the eigenvalue problem: Too few procs for parallel algorithm we need at least 4 procs per pool a serial algorithm will be used Planes per process (thick) : nr3 = 27 npp = 27 ncplane = 729 Planes per process (smooth): nr3s= 20 npps= 20 ncplanes= 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 27 475 6855 20 223 2229 73 411 Generating pointlists ... new r_m : 0.2917 bravais-lattice index = 2 lattice parameter (a_0) = 7.4200 a.u. unit-cell volume = 102.1296 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 30.0000 Ry charge density cutoff = 250.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC (1100) Non magnetic calculation with spin-orbit celldm(1)= 7.420000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Pt read from file Pt.rel-pz-n-rrkjus.UPF Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1277 points, 6 beta functions with: l(1) = 2 l(2) = 2 l(3) = 2 l(4) = 2 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Pt 10.00 195.07800 Pt( 1.00) 48 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 Pt tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 2 gaussian broad. (Ry)= 0.0200 ngauss = 1 cart. coord. in units 2pi/a_0 k( 1) = ( -0.2500000 0.2500000 0.2500000), wk = 0.2500000 k( 2) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.7500000 G cutoff = 348.6487 ( 6855 G-vectors) FFT grid: ( 27, 27, 27) G cutoff = 167.3514 ( 2229 G-vectors) smooth grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 578, 18) NL pseudopotentials 0.11 Mb ( 289, 26) Each V/rho on FFT grid 0.30 Mb ( 19683) Each G-vector array 0.05 Mb ( 6855) G-vector shells 0.00 Mb ( 119) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.64 Mb ( 578, 72) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.01 Mb ( 26, 2, 18) Arrays for rho mixing 2.40 Mb ( 19683, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 9.99989, renormalised to 10.00000 Starting wfc are 18 atomic wfcs total cpu time spent up to now is 1.97 secs per-process dynamical memory: 17.9 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.33E-05, avg # of iterations = 2.5 total cpu time spent up to now is 2.66 secs total energy = -69.50302370 Ry Harris-Foulkes estimate = -69.50464124 Ry estimated scf accuracy < 0.00285877 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-05, avg # of iterations = 2.0 total cpu time spent up to now is 3.04 secs total energy = -69.50359634 Ry Harris-Foulkes estimate = -69.50389917 Ry estimated scf accuracy < 0.00052019 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.20E-06, avg # of iterations = 2.0 total cpu time spent up to now is 3.40 secs total energy = -69.50371007 Ry Harris-Foulkes estimate = -69.50371591 Ry estimated scf accuracy < 0.00002197 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-07, avg # of iterations = 1.0 total cpu time spent up to now is 3.75 secs total energy = -69.50371193 Ry Harris-Foulkes estimate = -69.50371194 Ry estimated scf accuracy < 0.00000002 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-10, avg # of iterations = 3.0 total cpu time spent up to now is 4.15 secs End of self-consistent calculation k =-0.2500 0.2500 0.2500 ( 289 PWs) bands (ev): 9.3170 9.3170 13.3105 13.3105 13.5796 13.5796 14.7740 14.7740 16.0687 16.0687 16.6619 16.6619 31.1505 31.1505 35.9702 35.9702 39.8080 39.8080 k = 0.2500-0.2500 0.7500 ( 283 PWs) bands (ev): 11.2908 11.2908 12.4158 12.4158 13.9356 13.9356 15.5885 15.5885 17.8742 17.8742 20.6638 20.6638 25.0086 25.0086 31.6341 31.6341 33.8373 33.8373 the Fermi energy is 17.9290 ev ! total energy = -69.50371199 Ry Harris-Foulkes estimate = -69.50371200 Ry estimated scf accuracy < 4.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 17.02512017 Ry hartree contribution = 3.82828747 Ry xc contribution = -28.56279204 Ry ewald contribution = -61.79059399 Ry smearing contrib. (-TS) = -0.00373359 Ry convergence has been achieved in 5 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -23.09 -0.00015694 0.00000000 0.00000000 -23.09 0.00 0.00 0.00000000 -0.00015694 0.00000000 0.00 -23.09 0.00 0.00000000 0.00000000 -0.00015694 0.00 0.00 -23.09 Writing output data file Pt.save PWSCF : 6.05s CPU time, 6.18s wall time init_run : 1.85s CPU electrons : 2.18s CPU forces : 0.32s CPU stress : 1.46s CPU Called by init_run: wfcinit : 0.05s CPU potinit : 0.03s CPU Called by electrons: c_bands : 0.92s CPU ( 6 calls, 0.153 s avg) sum_band : 0.69s CPU ( 6 calls, 0.116 s avg) v_of_rho : 0.03s CPU ( 6 calls, 0.005 s avg) newd : 0.52s CPU ( 6 calls, 0.086 s avg) mix_rho : 0.04s CPU ( 6 calls, 0.007 s avg) Called by c_bands: init_us_2 : 0.01s CPU ( 30 calls, 0.000 s avg) cegterg : 0.88s CPU ( 12 calls, 0.073 s avg) Called by *egterg: h_psi : 0.77s CPU ( 43 calls, 0.018 s avg) s_psi : 0.02s CPU ( 43 calls, 0.000 s avg) g_psi : 0.01s CPU ( 29 calls, 0.000 s avg) cdiaghg : 0.05s CPU ( 39 calls, 0.001 s avg) Called by h_psi: add_vuspsi : 0.02s CPU ( 43 calls, 0.000 s avg) General routines calbec : 0.02s CPU ( 59 calls, 0.000 s avg) cft3s : 0.94s CPU ( 3010 calls, 0.000 s avg) interpolate : 0.08s CPU ( 48 calls, 0.002 s avg) davcio : 0.00s CPU ( 42 calls, 0.000 s avg) Parallel routines PHonon/examples/example06/reference/pt.phX.out0000644000700200004540000004064612053145633020561 0ustar marsamoscm Program PHONON v.4.1a starts ... Today is 10Jul2009 at 17:48:40 Parallel version (MPI) Number of processors in use: 1 Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 27 npp = 27 ncplane = 729 Planes per process (smooth): nr3s= 20 npps= 20 ncplanes= 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 27 475 6855 20 223 2229 73 411 Check: negative/imaginary core charge= -0.000004 0.000000 Calculation of q = 1.0000000 0.0000000 0.0000000 Planes per process (thick) : nr3 = 27 npp = 27 ncplane = 729 Planes per process (smooth): nr3s= 20 npps= 20 ncplanes= 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 27 475 6855 20 223 2229 91 609 bravais-lattice index = 2 lattice parameter (a_0) = 7.4200 a.u. unit-cell volume = 102.1296 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 30.0000 Ry charge density cutoff = 250.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) Non magnetic calculation with spin-orbit celldm(1)= 7.420000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Pt read from file Pt.rel-pz-n-rrkjus.UPF Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1277 points, 6 beta functions with: l(1) = 2 l(2) = 2 l(3) = 2 l(4) = 2 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Pt 10.00 195.07800 Pt( 1.00) 48 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 Pt tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 6 gaussian broad. (Ry)= 0.0200 ngauss = 1 cart. coord. in units 2pi/a_0 k( 1) = ( -0.2500000 0.2500000 0.2500000), wk = 0.2500000 k( 2) = ( 0.7500000 0.2500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.5000000 k( 4) = ( 1.2500000 -0.2500000 0.7500000), wk = 0.0000000 k( 5) = ( 0.7500000 0.2500000 -0.2500000), wk = 0.2500000 k( 6) = ( 1.7500000 0.2500000 -0.2500000), wk = 0.0000000 G cutoff = 348.6487 ( 6855 G-vectors) FFT grid: ( 27, 27, 27) G cutoff = 167.3514 ( 2229 G-vectors) smooth grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 578, 18) NL pseudopotentials 0.11 Mb ( 289, 26) Each V/rho on FFT grid 0.30 Mb ( 19683) Each G-vector array 0.05 Mb ( 6855) G-vector shells 0.00 Mb ( 119) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.64 Mb ( 578, 72) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.01 Mb ( 26, 2, 18) Check: negative/imaginary core charge= -0.000004 0.000000 The potential is recalculated from file : /home/dalcorso/tmp/_phPt.save/charge-density.dat Starting wfc are 18 atomic wfcs total cpu time spent up to now is 1.81 secs per-process dynamical memory: 15.6 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.00E-10, avg # of iterations = 13.3 total cpu time spent up to now is 3.69 secs End of band structure calculation k =-0.2500 0.2500 0.2500 band energies (ev): 9.3170 9.3170 13.3107 13.3107 13.5799 13.5799 14.7743 14.7743 16.0691 16.0691 16.6623 16.6623 31.1506 31.1506 35.9701 35.9701 39.8081 39.8081 k = 0.7500 0.2500 0.2500 band energies (ev): 11.2910 11.2910 12.4161 12.4161 13.9359 13.9359 15.5889 15.5889 17.8747 17.8747 20.6641 20.6641 25.0087 25.0087 31.6342 31.6342 33.8373 33.8373 k = 0.2500-0.2500 0.7500 band energies (ev): 11.2910 11.2910 12.4161 12.4161 13.9359 13.9359 15.5889 15.5889 17.8747 17.8747 20.6641 20.6641 25.0087 25.0087 31.6342 31.6342 33.8373 33.8373 k = 1.2500-0.2500 0.7500 band energies (ev): 11.2910 11.2910 12.4161 12.4161 13.9359 13.9359 15.5889 15.5889 17.8747 17.8747 20.6641 20.6641 25.0087 25.0087 31.6342 31.6342 33.8373 33.8373 k = 0.7500 0.2500-0.2500 band energies (ev): 11.2910 11.2910 12.4161 12.4161 13.9359 13.9359 15.5889 15.5889 17.8747 17.8747 20.6641 20.6641 25.0087 25.0087 31.6342 31.6342 33.8373 33.8373 k = 1.7500 0.2500-0.2500 band energies (ev): 9.3170 9.3170 13.3107 13.3107 13.5799 13.5799 14.7743 14.7743 16.0691 16.0691 16.6623 16.6623 31.1506 31.1506 35.9701 35.9701 39.8081 39.8081 the Fermi energy is 17.9295 ev Writing output data file Pt.save bravais-lattice index = 2 lattice parameter (a_0) = 7.4200 a.u. unit-cell volume = 102.1296 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 30.0000 Ry charge density cut-off = 250.0000 Ry convergence threshold = 1.0E-16 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) Non magnetic calculation with spin-orbit celldm(1)= 7.42000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Pt 195.0780 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 1.0000000 0.0000000 0.0000000 ) 17 Sym.Ops. (with q -> -q+G ) G cutoff = 348.6487 ( 6855 G-vectors) FFT grid: ( 27, 27, 27) G cutoff = 167.3514 ( 2229 G-vectors) smooth grid: ( 20, 20, 20) number of k points= 6 gaussian broad. (Ry)= 0.0200 ngauss = 1 cart. coord. in units 2pi/a_0 k( 1) = ( -0.2500000 0.2500000 0.2500000), wk = 0.2500000 k( 2) = ( 0.7500000 0.2500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.5000000 k( 4) = ( 1.2500000 -0.2500000 0.7500000), wk = 0.0000000 k( 5) = ( 0.7500000 0.2500000 -0.2500000), wk = 0.2500000 k( 6) = ( 1.7500000 0.2500000 -0.2500000), wk = 0.0000000 PseudoPot. # 1 for Pt read from file Pt.rel-pz-n-rrkjus.UPF Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1277 points, 6 beta functions with: l(1) = 2 l(2) = 2 l(3) = 2 l(4) = 2 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients Atomic displacements: There are 2 irreducible representations Representation 1 2 modes -E_u X_5' M_5' To be done Representation 2 1 modes -A_2u X_4' M_4' To be done PHONON : 7.83s CPU time, 7.96s wall time Alpha used in Ewald sum = 2.6000 Representation # 1 modes # 1 2 Self-consistent Calculation iter # 1 total cpu time : 10.2 secs av.it.: 7.5 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.516E-06 iter # 2 total cpu time : 12.2 secs av.it.: 14.0 thresh= 0.718E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.706E-07 iter # 3 total cpu time : 14.2 secs av.it.: 13.2 thresh= 0.266E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.165E-09 iter # 4 total cpu time : 16.1 secs av.it.: 12.7 thresh= 0.129E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.315E-12 iter # 5 total cpu time : 18.1 secs av.it.: 13.2 thresh= 0.562E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.305E-14 iter # 6 total cpu time : 20.0 secs av.it.: 12.8 thresh= 0.553E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.478E-16 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 20.9 secs av.it.: 8.3 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.325E-04 iter # 2 total cpu time : 22.0 secs av.it.: 12.7 thresh= 0.570E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.350E-04 iter # 3 total cpu time : 23.0 secs av.it.: 11.3 thresh= 0.592E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.152E-08 iter # 4 total cpu time : 24.0 secs av.it.: 12.3 thresh= 0.390E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.127E-10 iter # 5 total cpu time : 25.0 secs av.it.: 11.7 thresh= 0.357E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.274E-12 iter # 6 total cpu time : 26.0 secs av.it.: 12.0 thresh= 0.523E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.315E-15 iter # 7 total cpu time : 27.0 secs av.it.: 12.3 thresh= 0.177E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.803E-18 End of self-consistent calculation Convergence has been achieved Number of q in the star = 3 List of q in the star: 1 1.000000000 0.000000000 0.000000000 2 0.000000000 0.000000000 1.000000000 3 0.000000000 1.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 1.000000000 0.000000000 0.000000000 ) ************************************************************************** omega( 1) = 3.670213 [THz] = 122.425943 [cm-1] omega( 2) = 3.670213 [THz] = 122.425943 [cm-1] omega( 3) = 5.809423 [THz] = 193.782795 [cm-1] ************************************************************************** Mode symmetry, D_4h(4/mmm) point group: omega( 1 - 2) = 122.4 [cm-1] --> E_u X_5' M_5' omega( 3 - 3) = 193.8 [cm-1] --> A_2u X_4' M_4' ************************************************************************** PWSCF : 25.09s CPU init_run : 1.80s CPU electrons : 1.88s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.02s CPU Called by electrons: c_bands : 1.88s CPU v_of_rho : 0.01s CPU ( 2 calls, 0.005 s avg) newd : 0.17s CPU ( 2 calls, 0.085 s avg) Called by c_bands: init_us_2 : 0.01s CPU ( 63 calls, 0.000 s avg) cegterg : 1.70s CPU ( 6 calls, 0.284 s avg) Called by *egterg: h_psi : 1.43s CPU ( 92 calls, 0.016 s avg) s_psi : 0.57s CPU ( 1935 calls, 0.000 s avg) g_psi : 0.02s CPU ( 80 calls, 0.000 s avg) cdiaghg : 0.15s CPU ( 86 calls, 0.002 s avg) Called by h_psi: add_vuspsi : 0.25s CPU ( 985 calls, 0.000 s avg) General routines calbec : 0.43s CPU ( 2079 calls, 0.000 s avg) cft3s : 11.51s CPU ( 40608 calls, 0.000 s avg) interpolate : 0.01s CPU ( 8 calls, 0.002 s avg) davcio : 0.00s CPU ( 389 calls, 0.000 s avg) Parallel routines PHONON : 27.06s CPU time, 27.84s wall time INITIALIZATION: phq_setup : 0.01s CPU phq_init : 2.04s CPU phq_init : 2.04s CPU set_drhoc : 1.13s CPU ( 3 calls, 0.375 s avg) init_vloc : 0.00s CPU ( 2 calls, 0.002 s avg) init_us_1 : 2.82s CPU ( 2 calls, 1.409 s avg) newd : 0.17s CPU ( 2 calls, 0.085 s avg) dvanqq : 0.50s CPU drho : 1.01s CPU DYNAMICAL MATRIX: dynmat0 : 0.82s CPU phqscf : 18.40s CPU dynmatrix : 0.00s CPU phqscf : 18.40s CPU solve_linter : 18.36s CPU ( 2 calls, 9.179 s avg) drhodv : 0.03s CPU ( 2 calls, 0.017 s avg) dynmat0 : 0.82s CPU dynmat_us : 0.06s CPU d2ionq : 0.00s CPU dynmatcc : 0.76s CPU dynmat_us : 0.06s CPU addusdynmat : 0.02s CPU phqscf : 18.40s CPU solve_linter : 18.36s CPU ( 2 calls, 9.179 s avg) solve_linter : 18.36s CPU ( 2 calls, 9.179 s avg) dvqpsi_us : 0.25s CPU ( 9 calls, 0.028 s avg) ortho : 0.08s CPU ( 57 calls, 0.001 s avg) cgsolve : 10.72s CPU ( 57 calls, 0.188 s avg) incdrhoscf : 0.75s CPU ( 57 calls, 0.013 s avg) addusddens : 2.37s CPU ( 15 calls, 0.158 s avg) vpsifft : 0.66s CPU ( 48 calls, 0.014 s avg) dv_of_drho : 0.17s CPU ( 19 calls, 0.009 s avg) mix_pot : 0.15s CPU ( 13 calls, 0.012 s avg) psymdvscf : 0.28s CPU ( 13 calls, 0.022 s avg) newdq : 2.82s CPU ( 13 calls, 0.217 s avg) adddvscf : 0.04s CPU ( 48 calls, 0.001 s avg) drhodvus : 0.00s CPU ( 2 calls, 0.000 s avg) dvqpsi_us : 0.25s CPU ( 9 calls, 0.028 s avg) dvqpsi_us_on : 0.05s CPU ( 9 calls, 0.006 s avg) cgsolve : 10.72s CPU ( 57 calls, 0.188 s avg) ch_psi : 10.62s CPU ( 893 calls, 0.012 s avg) ch_psi : 10.62s CPU ( 893 calls, 0.012 s avg) h_psiq : 9.93s CPU ( 893 calls, 0.011 s avg) last : 0.66s CPU ( 893 calls, 0.001 s avg) h_psiq : 9.93s CPU ( 893 calls, 0.011 s avg) firstfft : 4.41s CPU ( 7608 calls, 0.001 s avg) secondfft : 4.56s CPU ( 7608 calls, 0.001 s avg) add_vuspsi : 0.25s CPU ( 985 calls, 0.000 s avg) incdrhoscf : 0.75s CPU ( 57 calls, 0.013 s avg) drhodvus : 0.00s CPU ( 2 calls, 0.000 s avg) General routines calbec : 0.43s CPU ( 2079 calls, 0.000 s avg) cft3s : 11.51s CPU ( 40608 calls, 0.000 s avg) cinterpolate : 0.27s CPU ( 155 calls, 0.002 s avg) davcio : 0.00s CPU ( 389 calls, 0.000 s avg) write_rec : 0.05s CPU ( 15 calls, 0.003 s avg) PHonon/examples/example06/reference/pt.bands.out0000644000700200004540000003337012053145633021105 0ustar marsamoscm Program POST-PROC v.4.1CVS starts ... Today is 26Feb2009 at 16:17:59 Check: negative/imaginary core charge= -0.000004 0.000000 ************************************************************************** xk=( 0.00000, 0.00000, 0.00000 ) double point group O_h (m-3m) there are 16 classes and 6 irreducible representations the character table: E -E 8C3 -8C3 3C2 6C4 -6C4 6C2' i -i 8S6 -8S6 -3C2 -6C2' G_6+ 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 2.00 -2.00 1.00 -1.00 G_7+ 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 2.00 -2.00 1.00 -1.00 G_8+ 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 4.00 -4.00 -1.00 1.00 G_6- 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 -2.00 2.00 -1.00 1.00 G_7- 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 -2.00 2.00 -1.00 1.00 G_8- 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 -4.00 4.00 1.00 -1.00 3s_h 6S4 -6S4 6s_d -3s_h -6s_d G_6+ 0.00 1.41 -1.41 0.00 G_7+ 0.00 -1.41 1.41 0.00 G_8+ 0.00 0.00 0.00 0.00 G_6- 0.00 -1.41 1.41 0.00 G_7- 0.00 1.41 -1.41 0.00 G_8- 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2 -3C2 2 -2 4 -4 3 -3 6C2'-6C2' 5 -5 6 -6 14 -13 -14 13 -10 -9 10 9 6C4 7 8 15 16 12 11 8C3 17 19 20 18 24 21 22 23 i 25 3s_h-3s_h 26 -26 28 -28 27 -27 6s_d-6s_d 29 -29 30 -30 38 -37 -38 37 -34 -33 34 33 6S4 31 32 39 40 36 35 8S6 41 43 44 42 48 45 46 47 -E -1 -6C4 -7 -8 -15 -16 -12 -11 -8C3 -17 -19 -20 -18 -24 -21 -22 -23 -i -25 -6S4 -31 -32 -39 -40 -36 -35 -8S6 -41 -43 -44 -42 -48 -45 -46 -47 Band symmetry, O_h (m-3m) double point group: e( 1 - 2) = 7.27272 eV 2 --> G_6+ e( 3 - 6) = 13.29785 eV 4 --> G_8+ e( 7 - 8) = 14.29146 eV 2 --> G_7+ e( 9 - 12) = 16.11924 eV 4 --> G_8+ e( 13 - 14) = 38.36105 eV 2 --> G_6- e( 15 - 18) = 39.65390 eV 4 --> G_8- ************************************************************************** ************************************************************************** xk=( 0.10000, 0.00000, 0.00000 ) double point group C_4v (4mm) there are 7 classes and 2 irreducible representations the character table: E -E 2C4 -2C4 C2 2s_v 2s_d -C2 -2s_v -2s_d G_6 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 G_7 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 2C4 3 4 2s_v-2s_v 5 -5 6 -6 2s_d-2s_d 7 -7 -8 8 -E -1 -2C4 -3 -4 Band symmetry, C_4v (4mm) double point group: e( 1 - 2) = 7.40600 eV 2 --> G_6 D_6 e( 3 - 4) = 13.26585 eV 2 --> G_7 D_7 e( 5 - 6) = 13.35474 eV 2 --> G_6 D_6 e( 7 - 8) = 14.31525 eV 2 --> G_7 D_7 e( 9 - 10) = 16.03365 eV 2 --> G_6 D_6 e( 11 - 12) = 16.15074 eV 2 --> G_7 D_7 e( 13 - 14) = 35.02250 eV 2 --> G_7 D_7 e( 15 - 16) = 38.07544 eV 2 --> G_6 D_6 e( 17 - 18) = 39.12512 eV 2 --> G_6 D_6 ************************************************************************** ************************************************************************** xk=( 1.00000, 0.00000, 0.00000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class: E 1 2C2'-2C2' 2 -2 3 -3 C2 -C2 4 -4 2C2''-2C2' 5 6 -6 -5 2C4 7 8 i 9 2s_v-2s_v 10 -10 11 -11 s_h -s_h 12 -12 2s_d-2s_d 13 14 -14 -13 2S4 15 16 -E -1 -2C4 -7 -8 -i -9 -2S4 -15 -16 Band symmetry, D_4h(4/mmm) double point group: e( 1 - 2) = 10.44178 eV 2 --> G_6+ M_6+ e( 3 - 4) = 10.87347 eV 2 --> G_7+ M_7+ e( 5 - 6) = 17.37445 eV 2 --> G_7+ M_7+ e( 7 - 8) = 17.67776 eV 2 --> G_6+ M_6+ e( 9 - 10) = 18.65959 eV 2 --> G_7+ M_7+ e( 11 - 12) = 19.10266 eV 2 --> G_6- M_6- e( 13 - 14) = 26.26903 eV 2 --> G_6+ M_6+ e( 15 - 16) = 28.73750 eV 2 --> G_6- M_6- e( 17 - 18) = 30.28069 eV 2 --> G_7- M_7- ************************************************************************** ************************************************************************** xk=( 0.40000, 0.20000, 0.10000 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class: E 1 -E -1 Band symmetry, C_1 (1) double point group: e( 1 - 2) = 9.65964 eV 2 --> 2 G_2 e( 3 - 4) = 12.67691 eV 2 --> 2 G_2 e( 5 - 6) = 13.67379 eV 2 --> 2 G_2 e( 7 - 8) = 14.94391 eV 2 --> 2 G_2 e( 9 - 10) = 15.71832 eV 2 --> 2 G_2 e( 11 - 12) = 16.93321 eV 2 --> 2 G_2 e( 13 - 14) = 32.05038 eV 2 --> 2 G_2 e( 15 - 16) = 35.78192 eV 2 --> 2 G_2 e( 17 - 18) = 37.60570 eV 2 --> 2 G_2 ************************************************************************** ************************************************************************** xk=( 0.40000, 0.40000, 0.00000 ) double point group C_2v (mm2) there are 5 classes and 1 irreducible representations the character table: E -E C2 s_v s_v' -C2 -s_v -s_v' G_5 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 s_v -s_v 3 -3 s_v'-s_v' 4 -4 -E -1 Band symmetry, C_2v (mm2) double point group: e( 1 - 2) = 10.63627 eV 2 --> G_5 D_5 e( 3 - 4) = 12.67775 eV 2 --> G_5 D_5 e( 5 - 6) = 13.51681 eV 2 --> G_5 D_5 e( 7 - 8) = 15.02072 eV 2 --> G_5 D_5 e( 9 - 10) = 15.45492 eV 2 --> G_5 D_5 e( 11 - 12) = 18.07552 eV 2 --> G_5 D_5 e( 13 - 14) = 30.35066 eV 2 --> G_5 D_5 e( 15 - 16) = 32.89540 eV 2 --> G_5 D_5 e( 17 - 18) = 37.60596 eV 2 --> G_5 D_5 ************************************************************************** ************************************************************************** xk=( 0.40000, 0.40000, 0.40000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 2C3 2 3 3s_v 4 5 6 -E -1 -2C3 -2 -3 -3s_v -4 -5 -6 Band symmetry, C_3v (3m) double point group: e( 1 - 2) = 10.15556 eV 2 --> G_4 L_6 e( 3 - 4) = 13.22718 eV 2 --> G_5 L_4 e( 3 - 4) = 13.22718 eV 2 --> G_6 L_5 e( 5 - 6) = 14.27679 eV 2 --> G_4 L_6 e( 7 - 8) = 15.38929 eV 2 --> G_4 L_6 e( 9 - 10) = 17.06807 eV 2 --> G_4 L_6 e( 11 - 12) = 17.63232 eV 2 --> G_5 L_4 e( 11 - 12) = 17.63232 eV 2 --> G_6 L_5 e( 13 - 14) = 25.37118 eV 2 --> G_4 L_6 e( 15 - 16) = 34.29231 eV 2 --> G_4 L_6 e( 17 - 18) = 37.68822 eV 2 --> G_4 L_6 ************************************************************************** ************************************************************************** xk=( 0.50000, 0.50000, 0.50000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v i -i 2S6 -2S6 3C2' -3C2' G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v i -i 2S6 -2S6 3C2' -3C2' G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class: E 1 3C2' 2 4 3 2C3 5 6 i 7 3s_v 8 10 9 2S6 11 12 -E -1 -3C2' -2 -4 -3 -2C3 -5 -6 -i -7 -3s_v -8 -10 -9 -2S6 -11 -12 Band symmetry, D_3d (-3m) double point group: e( 1 - 2) = 10.17424 eV 2 --> G_4+ L_6+ e( 3 - 4) = 13.14245 eV 2 --> G_5+ L_4+ e( 3 - 4) = 13.14245 eV 2 --> G_6+ L_5+ e( 5 - 6) = 14.15869 eV 2 --> G_4+ L_6+ e( 7 - 8) = 16.90324 eV 2 --> G_4- L_6- e( 9 - 10) = 17.29982 eV 2 --> G_4+ L_6+ e( 11 - 12) = 17.96377 eV 2 --> G_5+ L_4+ e( 11 - 12) = 17.96377 eV 2 --> G_6+ L_5+ e( 13 - 14) = 23.35789 eV 2 --> G_4+ L_6+ e( 15 - 16) = 33.87781 eV 2 --> G_4- L_6- e( 17 - 18) = 36.95416 eV 2 --> G_4- L_6- ************************************************************************** ************************************************************************** xk=( 0.75000, 0.75000, 0.00000 ) double point group C_2v (mm2) there are 5 classes and 1 irreducible representations the character table: E -E C2 s_v s_v' -C2 -s_v -s_v' G_5 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 s_v -s_v 3 -3 s_v'-s_v' 4 -4 -E -1 Band symmetry, C_2v (mm2) double point group: e( 1 - 2) = 11.23710 eV 2 --> G_5 D_5 e( 3 - 4) = 11.98639 eV 2 --> G_5 D_5 e( 5 - 6) = 14.56710 eV 2 --> G_5 D_5 e( 7 - 8) = 16.24938 eV 2 --> G_5 D_5 e( 9 - 10) = 17.53377 eV 2 --> G_5 D_5 e( 11 - 12) = 23.32636 eV 2 --> G_5 D_5 e( 13 - 14) = 24.22494 eV 2 --> G_5 D_5 e( 15 - 16) = 27.55368 eV 2 --> G_5 D_5 e( 17 - 18) = 32.69172 eV 2 --> G_5 D_5 ************************************************************************** PHonon/examples/example06/reference/pt.nscf.out0000644000700200004540000001710212053145633020742 0ustar marsamoscm Program PWSCF v.4.1CVS starts ... Today is 26Feb2009 at 16:17:49 For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW Current dimensions of program pwscf are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Starting configuration read from directory: /home/smogunov/tmp/Pt.save/ Failed to open directory or to read data file! Using input configuration Generating pointlists ... new r_m : 0.2917 bravais-lattice index = 2 lattice parameter (a_0) = 7.4200 a.u. unit-cell volume = 102.1296 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 30.0000 Ry charge density cutoff = 250.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) Non magnetic calculation with spin-orbit celldm(1)= 7.420000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Pt read from file Pt.rel-pz-n-rrkjus.UPF Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1277 points, 6 beta functions with: l(1) = 2 l(2) = 2 l(3) = 2 l(4) = 2 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Pt 10.00 195.07800 Pt( 1.00) 48 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 Pt tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 8 gaussian broad. (Ry)= 0.0200 ngauss = 1 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000 k( 2) = ( 0.1000000 0.0000000 0.0000000), wk = 0.1250000 k( 3) = ( 1.0000000 0.0000000 0.0000000), wk = 0.1250000 k( 4) = ( 0.4000000 0.2000000 0.1000000), wk = 0.1250000 k( 5) = ( 0.4000000 0.4000000 0.0000000), wk = 0.1250000 k( 6) = ( 0.4000000 0.4000000 0.4000000), wk = 0.1250000 k( 7) = ( 0.5000000 0.5000000 0.5000000), wk = 0.1250000 k( 8) = ( 0.7500000 0.7500000 0.0000000), wk = 0.1250000 G cutoff = 348.6487 ( 6855 G-vectors) FFT grid: ( 27, 27, 27) G cutoff = 167.3514 ( 2229 G-vectors) smooth grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 580, 18) NL pseudopotentials 0.12 Mb ( 290, 26) Each V/rho on FFT grid 0.30 Mb ( 19683) Each G-vector array 0.05 Mb ( 6855) G-vector shells 0.00 Mb ( 119) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.64 Mb ( 580, 72) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.01 Mb ( 26, 2, 18) Check: negative/imaginary core charge= -0.000004 0.000000 The potential is recalculated from file : /home/smogunov/tmp/Pt.save/charge-density.dat Starting wfc are 18 atomic wfcs total cpu time spent up to now is 3.24 secs per-process dynamical memory: 8.8 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.00E-10, avg # of iterations = 12.9 total cpu time spent up to now is 9.39 secs End of band structure calculation k = 0.0000 0.0000 0.0000 band energies (ev): 7.2727 7.2727 13.2979 13.2979 13.2979 13.2979 14.2915 14.2915 16.1192 16.1192 16.1192 16.1192 38.3611 38.3611 39.6539 39.6539 39.6539 39.6539 k = 0.1000 0.0000 0.0000 band energies (ev): 7.4060 7.4060 13.2659 13.2659 13.3547 13.3547 14.3152 14.3152 16.0336 16.0336 16.1507 16.1507 35.0225 35.0225 38.0754 38.0754 39.1251 39.1251 k = 1.0000 0.0000 0.0000 band energies (ev): 10.4418 10.4418 10.8735 10.8735 17.3745 17.3745 17.6778 17.6778 18.6596 18.6596 19.1027 19.1027 26.2690 26.2690 28.7375 28.7375 30.2807 30.2807 k = 0.4000 0.2000 0.1000 band energies (ev): 9.6596 9.6596 12.6769 12.6769 13.6738 13.6738 14.9439 14.9439 15.7183 15.7183 16.9332 16.9332 32.0504 32.0504 35.7819 35.7819 37.6057 37.6057 k = 0.4000 0.4000 0.0000 band energies (ev): 10.6363 10.6363 12.6777 12.6777 13.5168 13.5168 15.0207 15.0207 15.4549 15.4549 18.0755 18.0755 30.3507 30.3507 32.8954 32.8954 37.6060 37.6060 k = 0.4000 0.4000 0.4000 band energies (ev): 10.1556 10.1556 13.2272 13.2272 14.2768 14.2768 15.3893 15.3893 17.0681 17.0681 17.6323 17.6323 25.3712 25.3712 34.2923 34.2923 37.6882 37.6882 k = 0.5000 0.5000 0.5000 band energies (ev): 10.1742 10.1742 13.1425 13.1425 14.1587 14.1587 16.9032 16.9032 17.2998 17.2998 17.9638 17.9638 23.3579 23.3579 33.8778 33.8778 36.9542 36.9542 k = 0.7500 0.7500 0.0000 band energies (ev): 11.2371 11.2371 11.9864 11.9864 14.5671 14.5671 16.2494 16.2494 17.5338 17.5338 23.3264 23.3264 24.2249 24.2249 27.5537 27.5537 32.6917 32.6917 the Fermi energy is 17.4541 ev Writing output data file Pt.save PWSCF : 9.56s CPU time, 9.74s wall time init_run : 3.09s CPU electrons : 6.15s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.05s CPU Called by electrons: c_bands : 6.15s CPU v_of_rho : 0.01s CPU newd : 0.20s CPU Called by c_bands: init_us_2 : 0.00s CPU ( 8 calls, 0.000 s avg) cegterg : 5.60s CPU ( 8 calls, 0.700 s avg) Called by *egterg: h_psi : 4.38s CPU ( 119 calls, 0.037 s avg) s_psi : 0.20s CPU ( 119 calls, 0.002 s avg) g_psi : 0.04s CPU ( 103 calls, 0.000 s avg) cdiaghg : 0.46s CPU ( 111 calls, 0.004 s avg) Called by h_psi: add_vuspsi : 0.17s CPU ( 119 calls, 0.001 s avg) General routines calbec : 0.13s CPU ( 119 calls, 0.001 s avg) cft3 : 0.04s CPU ( 12 calls, 0.004 s avg) cft3s : 3.45s CPU ( 5532 calls, 0.001 s avg) interpolate : 0.02s CPU ( 4 calls, 0.006 s avg) davcio : 0.00s CPU ( 8 calls, 0.000 s avg) PHonon/examples/example06/reference/pt.scf.out0000644000700200004540000002756212053145633020577 0ustar marsamoscm Program PWSCF v.4.1a starts ... Today is 10Jul2009 at 17:47:46 Parallel version (MPI) Number of processors in use: 1 For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW Current dimensions of program pwscf are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Waiting for input... Subspace diagonalization in iterative solution of the eigenvalue problem: Too few procs for parallel algorithm we need at least 4 procs per pool a serial algorithm will be used Planes per process (thick) : nr3 = 27 npp = 27 ncplane = 729 Planes per process (smooth): nr3s= 20 npps= 20 ncplanes= 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 27 475 6855 20 223 2229 85 531 Generating pointlists ... new r_m : 0.2917 bravais-lattice index = 2 lattice parameter (a_0) = 7.4200 a.u. unit-cell volume = 102.1296 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 30.0000 Ry charge density cutoff = 250.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC (1100) Non magnetic calculation with spin-orbit celldm(1)= 7.420000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Pt read from file Pt.rel-pz-n-rrkjus.UPF Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1277 points, 6 beta functions with: l(1) = 2 l(2) = 2 l(3) = 2 l(4) = 2 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Pt 10.00 195.07800 Pt( 1.00) 48 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 Pt tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 10 gaussian broad. (Ry)= 0.0200 ngauss = 1 cart. coord. in units 2pi/a_0 k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500 k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0937500 k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0937500 k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0937500 k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0937500 k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.1875000 k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.1875000 k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0937500 k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500 k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0937500 G cutoff = 348.6487 ( 6855 G-vectors) FFT grid: ( 27, 27, 27) G cutoff = 167.3514 ( 2229 G-vectors) smooth grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 586, 18) NL pseudopotentials 0.12 Mb ( 293, 26) Each V/rho on FFT grid 0.30 Mb ( 19683) Each G-vector array 0.05 Mb ( 6855) G-vector shells 0.00 Mb ( 119) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.64 Mb ( 586, 72) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.01 Mb ( 26, 2, 18) Arrays for rho mixing 2.40 Mb ( 19683, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 9.99989, renormalised to 10.00000 Starting wfc are 18 atomic wfcs total cpu time spent up to now is 2.15 secs per-process dynamical memory: 18.0 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.63E-05, avg # of iterations = 2.2 total cpu time spent up to now is 4.37 secs total energy = -69.48938333 Ry Harris-Foulkes estimate = -69.49382576 Ry estimated scf accuracy < 0.00669665 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.70E-05, avg # of iterations = 2.0 total cpu time spent up to now is 5.47 secs total energy = -69.49113618 Ry Harris-Foulkes estimate = -69.49216661 Ry estimated scf accuracy < 0.00173656 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-05, avg # of iterations = 1.9 total cpu time spent up to now is 6.47 secs total energy = -69.49152610 Ry Harris-Foulkes estimate = -69.49152597 Ry estimated scf accuracy < 0.00002117 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-07, avg # of iterations = 2.1 total cpu time spent up to now is 7.52 secs total energy = -69.49152949 Ry Harris-Foulkes estimate = -69.49152950 Ry estimated scf accuracy < 0.00000005 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.72E-10, avg # of iterations = 2.7 total cpu time spent up to now is 8.65 secs End of self-consistent calculation k =-0.1250 0.1250 0.1250 ( 289 PWs) bands (ev): 7.8772 7.8772 13.2292 13.2292 13.4264 13.4264 14.4376 14.4376 15.9224 15.9224 16.1362 16.1362 35.3889 35.3889 36.0586 36.0586 39.4166 39.4166 k =-0.3750 0.3750-0.1250 ( 290 PWs) bands (ev): 10.2486 10.2486 12.9954 12.9954 13.5532 13.5532 14.7280 14.7280 15.8285 15.8285 17.6679 17.6679 29.6954 29.6954 34.5991 34.5991 37.2964 37.2964 k = 0.3750-0.3750 0.6250 ( 280 PWs) bands (ev): 10.6354 10.6354 13.0659 13.0659 14.2338 14.2338 15.0192 15.0192 17.6452 17.6452 19.5046 19.5046 23.6874 23.6874 34.1690 34.1690 35.7959 35.7959 k = 0.1250-0.1250 0.3750 ( 293 PWs) bands (ev): 9.3017 9.3017 12.6960 12.6960 13.7327 13.7327 14.9244 14.9244 15.6316 15.6316 16.6861 16.6861 33.0450 33.0450 36.5818 36.5818 37.3441 37.3441 k =-0.1250 0.6250 0.1250 ( 287 PWs) bands (ev): 10.8908 10.8908 11.8399 11.8399 14.0057 14.0057 15.7860 15.7860 17.0479 17.0479 17.7783 17.7783 29.8172 29.8172 33.2623 33.2623 34.5894 34.5894 k = 0.6250-0.1250 0.8750 ( 282 PWs) bands (ev): 11.6205 11.6205 12.1714 12.1714 13.7381 13.7381 15.9944 15.9944 17.6842 17.6842 22.8386 22.8386 24.6336 24.6336 28.6991 28.6991 31.3279 31.3279 k = 0.3750 0.1250 0.6250 ( 283 PWs) bands (ev): 11.4017 11.4017 12.7865 12.7865 13.1476 13.1476 15.2398 15.2398 16.8797 16.8797 19.5402 19.5402 26.7746 26.7746 31.9766 31.9766 34.7572 34.7572 k =-0.1250-0.8750 0.1250 ( 282 PWs) bands (ev): 10.7843 10.7843 11.2349 11.2349 15.8006 15.8006 16.9108 16.9108 17.9869 17.9869 20.3557 20.3557 26.3674 26.3674 29.2335 29.2335 31.0472 31.0472 k =-0.3750 0.3750 0.3750 ( 281 PWs) bands (ev): 10.1224 10.1224 13.2697 13.2697 14.3339 14.3339 14.8704 14.8704 16.8997 16.8997 17.4674 17.4674 26.2483 26.2483 34.5190 34.5190 38.0606 38.0606 k = 0.3750-0.3750 1.1250 ( 280 PWs) bands (ev): 11.5839 11.5839 12.6789 12.6789 13.7603 13.7603 15.1964 15.1964 17.0718 17.0718 21.4664 21.4664 24.6727 24.6727 29.9116 29.9116 35.7353 35.7353 the Fermi energy is 17.6821 ev ! total energy = -69.49152951 Ry Harris-Foulkes estimate = -69.49152952 Ry estimated scf accuracy < 2.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 17.06705794 Ry hartree contribution = 3.77086769 Ry xc contribution = -28.53673982 Ry ewald contribution = -61.79059399 Ry smearing contrib. (-TS) = -0.00212133 Ry convergence has been achieved in 5 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -22.17 -0.00015068 0.00000000 0.00000000 -22.17 0.00 0.00 0.00000000 -0.00015068 0.00000000 0.00 -22.17 0.00 0.00000000 0.00000000 -0.00015068 0.00 0.00 -22.17 Writing output data file Pt.save PWSCF : 10.70s CPU time, 11.60s wall time init_run : 2.06s CPU electrons : 6.51s CPU forces : 0.35s CPU stress : 1.56s CPU Called by init_run: wfcinit : 0.27s CPU potinit : 0.02s CPU Called by electrons: c_bands : 4.61s CPU ( 6 calls, 0.768 s avg) sum_band : 1.33s CPU ( 6 calls, 0.222 s avg) v_of_rho : 0.03s CPU ( 6 calls, 0.005 s avg) newd : 0.52s CPU ( 6 calls, 0.086 s avg) mix_rho : 0.05s CPU ( 6 calls, 0.008 s avg) Called by c_bands: init_us_2 : 0.04s CPU ( 150 calls, 0.000 s avg) cegterg : 4.41s CPU ( 60 calls, 0.073 s avg) Called by *egterg: h_psi : 3.91s CPU ( 219 calls, 0.018 s avg) s_psi : 0.10s CPU ( 219 calls, 0.000 s avg) g_psi : 0.06s CPU ( 149 calls, 0.000 s avg) cdiaghg : 0.23s CPU ( 199 calls, 0.001 s avg) Called by h_psi: add_vuspsi : 0.08s CPU ( 219 calls, 0.000 s avg) General routines calbec : 0.10s CPU ( 299 calls, 0.000 s avg) cft3s : 4.02s CPU ( 13994 calls, 0.000 s avg) interpolate : 0.08s CPU ( 48 calls, 0.002 s avg) davcio : 0.01s CPU ( 210 calls, 0.000 s avg) Parallel routines PHonon/examples/example06/run_example0000755000700200004540000000707612053145633017156 0ustar marsamoscm#!/bin/sh # run from directory where this script is cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname EXAMPLE_DIR=`pwd` # check whether echo has the -e option if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi $ECHO $ECHO "$EXAMPLE_DIR : starting" $ECHO $ECHO "This example shows how to use ph.x to calculate the phonons at X and Gamma" $ECHO "of fcc-Pt using fully relativistic pseudo-potential and including spin-orbit coupling." # set the needed environment variables . ../../../environment_variables # required executables and pseudopotentials BIN_LIST="pw.x ph.x" PSEUDO_LIST="Pt.rel-pz-n-rrkjus.UPF" $ECHO $ECHO " executables directory: $BIN_DIR" $ECHO " pseudo directory: $PSEUDO_DIR" $ECHO " temporary directory: $TMP_DIR" $ECHO $ECHO " checking that needed directories and files exist...\c" # check for directories for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do if test ! -d $DIR ; then $ECHO $ECHO "ERROR: $DIR not existent or not a directory" $ECHO "Aborting" exit 1 fi done for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do if test ! -d $DIR ; then mkdir $DIR fi done cd $EXAMPLE_DIR/results # check for executables for FILE in $BIN_LIST ; do if test ! -x $BIN_DIR/$FILE ; then $ECHO $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable" $ECHO "Aborting" exit 1 fi done # check for pseudopotentials for FILE in $PSEUDO_LIST ; do if test ! -r $PSEUDO_DIR/$FILE ; then $ECHO $ECHO "Downloading $FILE to $PSEUDO_DIR...\c" $WGET $PSEUDO_DIR/$FILE $NETWORK_PSEUDO/$FILE 2> /dev/null fi if test $? != 0; then $ECHO $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable" $ECHO "Aborting" exit 1 fi done $ECHO " done" # how to run executables PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX" PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX" $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO " running ph.x as: $PH_COMMAND" $ECHO # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/* $ECHO " done" # self-consistent calculation cat > pt.scf_ph.in << EOF Pt Pt &control calculation = 'scf' restart_mode='from_scratch', prefix='Pt', tprnfor = .true., tstress =.true., pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' / &system ibrav= 2, celldm(1) =7.42, nat= 1, ntyp= 1, lspinorb=.true., noncolin=.true., starting_magnetization=0.0, occupations='smearing', degauss=0.02, smearing='mp', ecutwfc =30.0, ecutrho =250.0, / &electrons mixing_beta = 0.7, conv_thr = 1.0d-8 / ATOMIC_SPECIES Pt 0.0 Pt.rel-pz-n-rrkjus.UPF ATOMIC_POSITIONS Pt 0.0000000 0.00000000 0.0 K_POINTS AUTOMATIC 2 2 2 1 1 1 EOF $ECHO " running the scf calculation for Pt with spin-orbit coupling...\c" $PW_COMMAND < pt.scf_ph.in > pt.scf_ph.out check_failure $? $ECHO " done" cat > pt.ph.in << EOF phonons of Pt at Gamma &inputph amass(1)=195.078, prefix='Pt', outdir='$TMP_DIR' fildyn='ptdyn', tr2_ph=1.0d-16, / 0.0 0.0 0.0 EOF $ECHO " running the phonon calculation for Pt with spin-orbit coupling...\c" $PH_COMMAND < pt.ph.in > pt.ph.out check_failure $? $ECHO " done" cat > pt.phX.in << EOF phonons of Pt at X &inputph amass(1)=195.078, prefix='Pt', outdir='$TMP_DIR' fildyn='ptdyn', tr2_ph=1.0d-16, / 1.0 0.0 0.0 EOF $ECHO " running the phonon calculation at X for Pt with spin-orbit coupling...\c" $PH_COMMAND < pt.phX.in > pt.phX.out check_failure $? $ECHO " done" $ECHO $ECHO "$EXAMPLE_DIR: done" PHonon/examples/example06/run_xml_example0000755000700200004540000001215612053145633020031 0ustar marsamoscm#!/bin/sh # run from directory where this script is cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname EXAMPLE_DIR=`pwd` # check whether echo has the -e option if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi $ECHO $ECHO "$EXAMPLE_DIR : starting" $ECHO $ECHO "This example shows how to use ph.x to calculate the phonons at X and Gamma" $ECHO "of fcc-Pt using fully relativistic pseudo-potential and including spin-orbit coupling." # set the needed environment variables . ../../../environment_variables # required executables and pseudopotentials BIN_LIST="pw.x ph.x" PSEUDO_LIST="Pt.rel-pz-n-rrkjus.UPF" $ECHO $ECHO " executables directory: $BIN_DIR" $ECHO " pseudo directory: $PSEUDO_DIR" $ECHO " temporary directory: $TMP_DIR" $ECHO $ECHO " checking that needed directories and files exist...\c" # check for directories for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do if test ! -d $DIR ; then $ECHO $ECHO "ERROR: $DIR not existent or not a directory" $ECHO "Aborting" exit 1 fi done for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do if test ! -d $DIR ; then mkdir $DIR fi done cd $EXAMPLE_DIR/results # check for executables for FILE in $BIN_LIST ; do if test ! -x $BIN_DIR/$FILE ; then $ECHO $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable" $ECHO "Aborting" exit 1 fi done # check for pseudopotentials for FILE in $PSEUDO_LIST ; do if test ! -r $PSEUDO_DIR/$FILE ; then $ECHO $ECHO "Downloading $FILE to $PSEUDO_DIR...\c" $WGET $PSEUDO_DIR/$FILE \ http://www.quantum-espresso.org/pseudo/1.3/UPF/$FILE 2> /dev/null fi if test $? != 0; then $ECHO $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable" $ECHO "Aborting" exit 1 fi done $ECHO " done" # how to run executables PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX" PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX" $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO " running ph.x as: $PH_COMMAND" $ECHO # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/* $ECHO " done" # self-consistent calculation cat > pt.scf_ph.xml << EOF 0.0 0.0 0.0 0.0 0.0 0.0 Pt.rel-pz-n-rrkjus.UPF 0.0 0.0000000 0.00000000 0.0 from_scratch $PSEUDO_DIR/ $TMP_DIR/ true true 30.0 250.0 0.7 1.0d-8 smearing mp 0.02 true true 2 2 2 1 1 1 EOF $ECHO " running the scf calculation for Pt with spin-orbit coupling...\c" $PW_COMMAND < pt.scf_ph.xml > pt.scf_ph.out check_failure $? $ECHO " done" cat > pt.ph.in << EOF phonons of Pt at Gamma &inputph amass(1)=195.078, prefix='Pt', outdir='$TMP_DIR' fildyn='ptdyn', tr2_ph=1.0d-16, / 0.0 0.0 0.0 EOF $ECHO " running the phonon calculation for Pt with spin-orbit coupling...\c" $PH_COMMAND < pt.ph.in > pt.ph.out check_failure $? $ECHO " done" cat > pt.phX.in << EOF phonons of Pt at X &inputph amass(1)=195.078, prefix='Pt', outdir='$TMP_DIR' fildyn='ptdyn', tr2_ph=1.0d-16, / 1.0 0.0 0.0 EOF $ECHO " running the phonon calculation at X for Pt with spin-orbit coupling...\c" $PH_COMMAND < pt.phX.in > pt.phX.out check_failure $? $ECHO " done" $ECHO $ECHO "$EXAMPLE_DIR: done" PHonon/examples/example06/README0000644000700200004540000000147412053145633015565 0ustar marsamoscmThis example shows how to use pw.x to calculate the total energy and the band structure of fcc-Pt with a fully relativistic US-PP which includes spin-orbit effects. It tests ph.x for the calculation of the phonons in the spin-orbit case. The calculation proceeds as follows: 1) make a self-consistent calculation for Pt (input=pt.scf.in, output=pt.scf.out). 2) make a band structure calculation for Pt (input=pt.nscf.in, output=pt.nscf.out). 3) use the bands.x program to check the band symmetry (input=pt.bands.in, output=pt.bands.out). 4) make a self-consistent calculation for fcc-Pt with few k-points (input=pt.scf_ph.in, output=pt.scf_ph.out). 5) make a phonon calculation at the Gamma point (input=pt.ph.in, output=pt.ph.out). 6) make a phonon calculation at X (input=pt.phX.in, output=pt.phX.out). PHonon/examples/Recover_example/0000755000700200004540000000000012053440301016204 5ustar marsamoscmPHonon/examples/Recover_example/reference/0000755000700200004540000000000012053440303020144 5ustar marsamoscmPHonon/examples/Recover_example/reference/si.scf.out0000644000700200004540000002430312053145632022073 0ustar marsamoscm Program PWSCF v.4.1 starts on 10Nov2009 at 17:16:51 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors gamma-point specific algorithms are used Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Waiting for input... Subspace diagonalization in iterative solution of the eigenvalue problem: Too few procs for parallel algorithm: we need at least 4 procs per pool a serial algorithm will be used Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 253 2733 20 253 2733 85 531 bravais-lattice index = 2 lattice parameter (a_0) = 10.2000 a.u. unit-cell volume = 265.3020 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 18.0000 Ry charge density cutoff = 72.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.200000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Si read from file Si.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 431 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Si 4.00 28.08600 Si( 1.00) 48 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 10 cart. coord. in units 2pi/a_0 k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0625000 k( 2) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1875000 k( 3) = ( 0.1250000 0.1250000 0.6250000), wk = 0.1875000 k( 4) = ( 0.1250000 0.1250000 0.8750000), wk = 0.1875000 k( 5) = ( 0.1250000 0.3750000 0.3750000), wk = 0.1875000 k( 6) = ( 0.1250000 0.3750000 0.6250000), wk = 0.3750000 k( 7) = ( 0.1250000 0.3750000 0.8750000), wk = 0.3750000 k( 8) = ( 0.1250000 0.6250000 0.6250000), wk = 0.1875000 k( 9) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0625000 k( 10) = ( 0.3750000 0.3750000 0.6250000), wk = 0.1875000 G cutoff = 189.7462 ( 2733 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 350, 4) NL pseudopotentials 0.04 Mb ( 350, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2733) G-vector shells 0.00 Mb ( 65) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.09 Mb ( 350, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) Arrays for rho mixing 0.98 Mb ( 8000, 8) Initial potential from superposition of free atoms starting charge 7.99901, renormalised to 8.00000 Starting wfc are 8 atomic wfcs total cpu time spent up to now is 0.10 secs per-process dynamical memory: 8.0 Mb Self-consistent Calculation iteration # 1 ecut= 18.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.75E-04, avg # of iterations = 1.0 total cpu time spent up to now is 0.27 secs total energy = -15.84097415 Ry Harris-Foulkes estimate = -15.86197052 Ry estimated scf accuracy < 0.06141563 Ry iteration # 2 ecut= 18.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.68E-04, avg # of iterations = 1.0 total cpu time spent up to now is 0.33 secs total energy = -15.84406636 Ry Harris-Foulkes estimate = -15.84437081 Ry estimated scf accuracy < 0.00214295 Ry iteration # 3 ecut= 18.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-05, avg # of iterations = 2.5 total cpu time spent up to now is 0.43 secs total energy = -15.84451020 Ry Harris-Foulkes estimate = -15.84454237 Ry estimated scf accuracy < 0.00007086 Ry iteration # 4 ecut= 18.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.86E-07, avg # of iterations = 2.1 total cpu time spent up to now is 0.52 secs total energy = -15.84452620 Ry Harris-Foulkes estimate = -15.84452929 Ry estimated scf accuracy < 0.00000682 Ry iteration # 5 ecut= 18.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.52E-08, avg # of iterations = 2.0 total cpu time spent up to now is 0.62 secs total energy = -15.84452724 Ry Harris-Foulkes estimate = -15.84452726 Ry estimated scf accuracy < 0.00000006 Ry iteration # 6 ecut= 18.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.18E-10, avg # of iterations = 2.7 total cpu time spent up to now is 0.72 secs End of self-consistent calculation k = 0.1250 0.1250 0.1250 ( 335 PWs) bands (ev): -5.6039 4.6467 5.9568 5.9568 k = 0.1250 0.1250 0.3750 ( 338 PWs) bands (ev): -5.0584 3.0175 4.9012 4.9909 k = 0.1250 0.1250 0.6250 ( 337 PWs) bands (ev): -3.9883 1.3106 3.5165 3.9919 k = 0.1250 0.1250 0.8750 ( 343 PWs) bands (ev): -2.4615 -0.5936 2.7226 3.5069 k = 0.1250 0.3750 0.3750 ( 341 PWs) bands (ev): -4.5395 1.5909 3.8905 5.4636 k = 0.1250 0.3750 0.6250 ( 340 PWs) bands (ev): -3.5491 0.3750 2.8565 4.2745 k = 0.1250 0.3750 0.8750 ( 347 PWs) bands (ev): -2.2719 -0.7033 2.0783 3.2106 k = 0.1250 0.6250 0.6250 ( 344 PWs) bands (ev): -2.8220 -0.4390 2.1614 4.3230 k = 0.3750 0.3750 0.3750 ( 350 PWs) bands (ev): -4.0849 0.2304 5.1432 5.1432 k = 0.3750 0.3750 0.6250 ( 343 PWs) bands (ev): -3.3347 -0.5842 3.9340 4.6556 ! total energy = -15.84452726 Ry Harris-Foulkes estimate = -15.84452726 Ry estimated scf accuracy < 8.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 4.79352695 Ry hartree contribution = 1.07664132 Ry xc contribution = -4.81493686 Ry ewald contribution = -16.89975867 Ry convergence has been achieved in 6 iterations PWSCF : 0.72s CPU time, 0.75s wall time This run was terminated on: 17:16:52 10Nov2009 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Writing output data file si.save init_run : 0.09s CPU electrons : 0.62s CPU Called by init_run: wfcinit : 0.05s CPU potinit : 0.00s CPU Called by electrons: c_bands : 0.50s CPU ( 7 calls, 0.071 s avg) sum_band : 0.10s CPU ( 7 calls, 0.014 s avg) v_of_rho : 0.01s CPU ( 7 calls, 0.002 s avg) mix_rho : 0.00s CPU ( 7 calls, 0.001 s avg) Called by c_bands: init_us_2 : 0.02s CPU ( 150 calls, 0.000 s avg) cegterg : 0.48s CPU ( 70 calls, 0.007 s avg) Called by *egterg: h_psi : 0.47s CPU ( 213 calls, 0.002 s avg) g_psi : 0.01s CPU ( 133 calls, 0.000 s avg) cdiaghg : 0.02s CPU ( 193 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.01s CPU ( 213 calls, 0.000 s avg) General routines calbec : 0.01s CPU ( 213 calls, 0.000 s avg) cft3s : 0.52s CPU ( 1978 calls, 0.000 s avg) davcio : 0.00s CPU ( 220 calls, 0.000 s avg) Parallel routines PHonon/examples/Recover_example/reference/Cu.phG_pbe.out10000644000700200004540000001653312053145632022707 0ustar marsamoscm Program PHONON v.4.1 starts on 10Nov2009 at 17:18: 2 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 45 npp = 45 ncplane = 2025 Planes per process (smooth): nr3s= 18 npps= 18 ncplanes= 324 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 45 1159 25821 18 199 1837 73 411 Calculation of q = 0.0000000 0.0000000 0.0000000 bravais-lattice index = 2 lattice parameter (a_0) = 6.9000 a.u. unit-cell volume = 82.1273 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 30.0000 Ry charge density cut-off = 700.0000 Ry convergence threshold = 1.0E-14 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PW PBX PBC (1434) celldm(1)= 6.90000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Cu 63.5460 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 49 Sym.Ops. (with q -> -q+G ) G cutoff = 844.1828 ( 25821 G-vectors) FFT grid: ( 45, 45, 45) G cutoff = 144.7170 ( 1837 G-vectors) smooth grid: ( 18, 18, 18) number of k points= 10 gaussian broad. (Ry)= 0.0100 ngauss = 1 cart. coord. in units 2pi/a_0 k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0625000 k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.1875000 k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.1875000 k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.1875000 k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.1875000 k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.3750000 k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.3750000 k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.1875000 k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0625000 k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.1875000 PseudoPot. # 1 for Cu read from file Cu.pbe-paw_kj.UPF Pseudo is Projector augmented-wave + core cor, Zval = 11.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Shape of augmentation charge: BESSEL Using radial grid of 1199 points, 6 beta functions with: l(1) = 2 l(2) = 2 l(3) = 0 l(4) = 0 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients Atomic displacements: There are 1 irreducible representations Representation 1 3 modes -T_1u G_15 G_4- To be done Alpha used in Ewald sum = 2.8000 PHONON : 9.00s CPU time, 9.06s wall time Representation # 1 modes # 1 2 3 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.3135E-37 Pert. # 2: Fermi energy shift (Ry) = 0.2800E-25 -0.7562E-36 Pert. # 3: Fermi energy shift (Ry) = 0.0000E+00 0.3135E-37 iter # 1 total cpu time : 17.8 secs av.it.: 5.4 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.939E-06 Maximum CPU time exceeded max_seconds = 5.00 elapsed seconds = 14.81 PHONON : 17.85s CPU time, 18.03s wall time INITIALIZATION: phq_setup : 0.36s CPU phq_init : 5.43s CPU phq_init : 5.43s CPU set_drhoc : 3.60s CPU ( 3 calls, 1.198 s avg) init_vloc : 0.00s CPU init_us_1 : 1.46s CPU newd : 0.12s CPU dvanqq : 0.75s CPU drho : 0.42s CPU DYNAMICAL MATRIX: dynmat0 : 2.59s CPU phqscf : 8.85s CPU phqscf : 8.85s CPU solve_linter : 8.85s CPU dynmat0 : 2.59s CPU dynmat_us : 0.02s CPU d2ionq : 0.00s CPU dynmatcc : 2.56s CPU dynmat_us : 0.02s CPU addusdynmat : 0.00s CPU phqscf : 8.85s CPU solve_linter : 8.85s CPU solve_linter : 8.85s CPU dvqpsi_us : 0.18s CPU ( 30 calls, 0.006 s avg) ortho : 0.00s CPU ( 30 calls, 0.000 s avg) cgsolve : 0.67s CPU ( 30 calls, 0.022 s avg) incdrhoscf : 0.08s CPU ( 30 calls, 0.003 s avg) addusddens : 0.46s CPU ( 2 calls, 0.231 s avg) dv_of_drho : 0.30s CPU ( 3 calls, 0.099 s avg) mix_pot : 0.01s CPU ef_shift : 0.03s CPU localdos : 0.16s CPU psymdvscf : 0.54s CPU newdq : 0.37s CPU dvqpsi_us : 0.18s CPU ( 30 calls, 0.006 s avg) dvqpsi_us_on : 0.03s CPU ( 30 calls, 0.001 s avg) cgsolve : 0.67s CPU ( 30 calls, 0.022 s avg) ch_psi : 0.67s CPU ( 221 calls, 0.003 s avg) ch_psi : 0.67s CPU ( 221 calls, 0.003 s avg) h_psiq : 0.64s CPU ( 221 calls, 0.003 s avg) last : 0.03s CPU ( 221 calls, 0.000 s avg) h_psiq : 0.64s CPU ( 221 calls, 0.003 s avg) firstfft : 0.37s CPU ( 1001 calls, 0.000 s avg) secondfft : 0.24s CPU ( 1001 calls, 0.000 s avg) add_vuspsi : 0.01s CPU ( 221 calls, 0.000 s avg) incdrhoscf : 0.08s CPU ( 30 calls, 0.003 s avg) addusdbec : 0.01s CPU ( 60 calls, 0.000 s avg) General routines calbec : 0.03s CPU ( 642 calls, 0.000 s avg) cft3s : 1.19s CPU ( 3404 calls, 0.000 s avg) cinterpolate : 0.06s CPU ( 10 calls, 0.006 s avg) davcio : 0.00s CPU ( 118 calls, 0.000 s avg) write_rec : 0.00s CPU PHonon/examples/Recover_example/reference/Cu.phG_pbe.out20000644000700200004540000002357512053145632022714 0ustar marsamoscm Program PHONON v.4.1 starts on 10Nov2009 at 17:18:20 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 45 npp = 45 ncplane = 2025 Planes per process (smooth): nr3s= 18 npps= 18 ncplanes= 324 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 45 1159 25821 18 199 1837 73 411 1 / 1 q-points for this run, from 1 to 1: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 Calculation of q = 0.0000000 0.0000000 0.0000000 Restart in Phonon calculation bravais-lattice index = 2 lattice parameter (a_0) = 6.9000 a.u. unit-cell volume = 82.1273 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 30.0000 Ry charge density cut-off = 700.0000 Ry convergence threshold = 1.0E-14 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PW PBX PBC (1434) celldm(1)= 6.90000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Cu 63.5460 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 49 Sym.Ops. (with q -> -q+G ) G cutoff = 844.1828 ( 25821 G-vectors) FFT grid: ( 45, 45, 45) G cutoff = 144.7170 ( 1837 G-vectors) smooth grid: ( 18, 18, 18) number of k points= 10 gaussian broad. (Ry)= 0.0100 ngauss = 1 cart. coord. in units 2pi/a_0 k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0625000 k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.1875000 k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.1875000 k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.1875000 k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.1875000 k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.3750000 k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.3750000 k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.1875000 k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0625000 k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.1875000 PseudoPot. # 1 for Cu read from file Cu.pbe-paw_kj.UPF Pseudo is Projector augmented-wave + core cor, Zval = 11.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Shape of augmentation charge: BESSEL Using radial grid of 1199 points, 6 beta functions with: l(1) = 2 l(2) = 2 l(3) = 0 l(4) = 0 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients Atomic displacements: There are 1 irreducible representations Representation 1 3 modes -T_1u G_15 G_4- To be done PHONON : 5.64s CPU time, 5.69s wall time Representation # 1 modes # 1 2 3 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = 0.1034E-24 -0.9796E-39 Pert. # 3: Fermi energy shift (Ry) = 0.8616E-26 0.4898E-39 iter # 2 total cpu time : 15.0 secs av.it.: 10.1 thresh= 0.969E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.295E-07 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.2296E-40 Pert. # 2: Fermi energy shift (Ry) = 0.4308E-26 0.5548E-40 Pert. # 3: Fermi energy shift (Ry) = 0.0000E+00 0.3061E-40 iter # 3 total cpu time : 24.2 secs av.it.: 9.9 thresh= 0.172E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.249E-08 Pert. # 1: Fermi energy shift (Ry) = 0.8616E-26 -0.3061E-40 Pert. # 2: Fermi energy shift (Ry) = 0.3877E-25 0.1531E-40 Pert. # 3: Fermi energy shift (Ry) = -0.1723E-25 0.0000E+00 iter # 4 total cpu time : 33.2 secs av.it.: 7.9 thresh= 0.499E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.442E-12 Pert. # 1: Fermi energy shift (Ry) = 0.8616E-26 -0.7653E-40 Pert. # 2: Fermi energy shift (Ry) = 0.1292E-25 0.4974E-40 Pert. # 3: Fermi energy shift (Ry) = 0.2585E-25 -0.3061E-40 iter # 5 total cpu time : 42.3 secs av.it.: 9.1 thresh= 0.665E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.583E-14 End of self-consistent calculation Convergence has been achieved Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** omega( 1) = 0.410621 [THz] = 13.696936 [cm-1] omega( 2) = 0.410621 [THz] = 13.696936 [cm-1] omega( 3) = 0.410621 [THz] = 13.696936 [cm-1] ************************************************************************** Mode symmetry, O_h (m-3m) point group: omega( 1 - 3) = 13.7 [cm-1] --> T_1u G_15 G_4- I ************************************************************************** Called by init_run: Called by electrons: v_of_rho : 0.13s CPU newd : 0.12s CPU Called by c_bands: init_us_2 : 0.01s CPU ( 80 calls, 0.000 s avg) Called by *egterg: s_psi : 0.18s CPU ( 2880 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.10s CPU ( 1380 calls, 0.000 s avg) General routines calbec : 0.16s CPU ( 3200 calls, 0.000 s avg) cft3s : 4.84s CPU ( 16597 calls, 0.000 s avg) interpolate : 0.01s CPU davcio : 0.01s CPU ( 572 calls, 0.000 s avg) Parallel routines PAW routines PAW_pot : 0.39s CPU PHONON : 42.63s CPU time, 43.47s wall time INITIALIZATION: phq_setup : 0.36s CPU phq_init : 2.09s CPU phq_init : 2.09s CPU set_drhoc : 1.16s CPU init_vloc : 0.00s CPU init_us_1 : 1.47s CPU newd : 0.12s CPU drho : 0.42s CPU DYNAMICAL MATRIX: phqscf : 36.99s CPU dynmatrix : 0.00s CPU phqscf : 36.99s CPU solve_linter : 36.97s CPU drhodv : 0.01s CPU phqscf : 36.99s CPU solve_linter : 36.97s CPU solve_linter : 36.97s CPU ortho : 0.04s CPU ( 120 calls, 0.000 s avg) cgsolve : 4.43s CPU ( 120 calls, 0.037 s avg) incdrhoscf : 0.32s CPU ( 120 calls, 0.003 s avg) addusddens : 1.03s CPU ( 5 calls, 0.206 s avg) vpsifft : 0.30s CPU ( 120 calls, 0.003 s avg) dv_of_drho : 1.25s CPU ( 12 calls, 0.104 s avg) mix_pot : 0.16s CPU ( 4 calls, 0.040 s avg) ef_shift : 0.14s CPU ( 5 calls, 0.029 s avg) localdos : 0.16s CPU psymdvscf : 2.19s CPU ( 4 calls, 0.546 s avg) newdq : 1.49s CPU ( 4 calls, 0.372 s avg) adddvscf : 0.01s CPU ( 120 calls, 0.000 s avg) drhodvus : 0.00s CPU cgsolve : 4.43s CPU ( 120 calls, 0.037 s avg) ch_psi : 4.41s CPU ( 1380 calls, 0.003 s avg) ch_psi : 4.41s CPU ( 1380 calls, 0.003 s avg) h_psiq : 4.17s CPU ( 1380 calls, 0.003 s avg) last : 0.22s CPU ( 1380 calls, 0.000 s avg) h_psiq : 4.17s CPU ( 1380 calls, 0.003 s avg) firstfft : 2.40s CPU ( 6608 calls, 0.000 s avg) secondfft : 1.39s CPU ( 6608 calls, 0.000 s avg) add_vuspsi : 0.10s CPU ( 1380 calls, 0.000 s avg) incdrhoscf : 0.32s CPU ( 120 calls, 0.003 s avg) addusdbec : 0.01s CPU ( 150 calls, 0.000 s avg) drhodvus : 0.00s CPU General routines calbec : 0.16s CPU ( 3200 calls, 0.000 s avg) cft3s : 4.84s CPU ( 16597 calls, 0.000 s avg) cinterpolate : 0.20s CPU ( 31 calls, 0.006 s avg) davcio : 0.01s CPU ( 572 calls, 0.000 s avg) write_rec : 0.01s CPU ( 5 calls, 0.003 s avg) PHonon/examples/Recover_example/reference/Cu.phX_pbe_one_mode.out10000644000700200004540000003101112053145632024561 0ustar marsamoscm Program PHONON v.5.0.1 (svn rev. 9247) starts on 31Jul2012 at 17:31:45 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/pool = 4 Ultrasoft (Vanderbilt) Pseudopotentials Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 289 49 18 6454 453 102 Max 290 50 19 6456 462 104 Sum 1159 199 73 25821 1837 411 Calculation of q = 1.0000000 0.0000000 0.0000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 289 49 22 6454 453 140 Max 290 50 23 6456 462 141 Sum 1159 199 91 25821 1837 561 bravais-lattice index = 2 lattice parameter (alat) = 6.9000 a.u. unit-cell volume = 82.1273 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 11.00 number of Kohn-Sham states= 10 kinetic-energy cutoff = 30.0000 Ry charge density cutoff = 700.0000 Ry Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0) EXX-fraction = 0.00 celldm(1)= 6.900000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Cu read from file: /scratch/dalcorso_sissa/trunk/espresso/pseudo/Cu.pbe-kjpaw.UPF MD5 check sum: ea8dc1758ef72f6b0f3e07e3ad212d69 Pseudo is Projector augmented-wave + core cor, Zval = 11.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Shape of augmentation charge: BESSEL Using radial grid of 1199 points, 6 beta functions with: l(1) = 2 l(2) = 2 l(3) = 0 l(4) = 0 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cu 11.00 63.54600 Cu( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Cu tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 128 Methfessel-Paxton smearing, width (Ry)= 0.0100 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 25821 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 1837 G-vectors FFT dimensions: ( 18, 18, 18) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 65, 10) NL pseudopotentials 0.02 Mb ( 65, 18) Each V/rho on FFT grid 0.37 Mb ( 24300) Each G-vector array 0.05 Mb ( 6455) G-vector shells 0.00 Mb ( 282) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 65, 40) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.00 Mb ( 18, 10) The potential is recalculated from file : /scratch/tmp/_ph0/Cu.save/charge-density.dat Starting wfc are 9 atomic + 1 random wfc Checking if some PAW data can be deallocated... total cpu time spent up to now is 0.6 secs per-process dynamical memory: 14.4 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 9.09E-11, avg # of iterations = 13.0 total cpu time spent up to now is 3.8 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 14.8686 ev Writing output data file Cu.save bravais-lattice index = 2 lattice parameter (alat) = 6.9000 a.u. unit-cell volume = 82.1273 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 30.0000 Ry charge density cut-off = 700.0000 Ry convergence threshold = 1.0E-14 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0) EXX-fraction = 0.00 celldm(1)= 6.90000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Cu 63.5460 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 1.0000000 0.0000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 844.1828 ( 6455 G-vectors) FFT grid: ( 45, 45, 45) G cutoff = 144.7170 ( 461 G-vectors) smooth grid: ( 18, 18, 18) number of k points= 128 Methfessel-Paxton smearing, width (Ry)= 0.0100 PseudoPot. # 1 for Cu read from file: /scratch/dalcorso_sissa/trunk/espresso/pseudo/Cu.pbe-kjpaw.UPF MD5 check sum: ea8dc1758ef72f6b0f3e07e3ad212d69 Pseudo is Projector augmented-wave + core cor, Zval = 11.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Shape of augmentation charge: BESSEL Using radial grid of 1199 points, 6 beta functions with: l(1) = 2 l(2) = 2 l(3) = 0 l(4) = 0 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients Atomic displacements: There are 3 irreducible representations Representation 1 1 modes - Not done in this run Representation 2 1 modes - To be done Representation 3 1 modes - Not done in this run Alpha used in Ewald sum = 2.8000 PHONON : 6.35s CPU 6.86s WALL Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 8.3 secs av.it.: 6.5 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.186E-04 iter # 2 total cpu time : 9.9 secs av.it.: 10.2 thresh= 0.431E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.422E-06 iter # 3 total cpu time : 11.5 secs av.it.: 9.3 thresh= 0.650E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.302E-07 iter # 4 total cpu time : 12.9 secs av.it.: 7.9 thresh= 0.174E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.255E-10 iter # 5 total cpu time : 14.5 secs av.it.: 9.1 thresh= 0.505E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.104E-12 Maximum CPU time exceeded max_seconds = 12.00 elapsed seconds = 13.52 PHONON : 13.17s CPU 14.53s WALL INITIALIZATION: phq_setup : 0.08s CPU 0.08s WALL ( 1 calls) phq_init : 1.72s CPU 1.76s WALL ( 1 calls) phq_init : 1.72s CPU 1.76s WALL ( 1 calls) set_drhoc : 0.79s CPU 0.80s WALL ( 3 calls) init_vloc : 0.02s CPU 0.02s WALL ( 2 calls) init_us_1 : 0.51s CPU 0.51s WALL ( 2 calls) newd : 0.07s CPU 0.07s WALL ( 2 calls) dvanqq : 0.21s CPU 0.21s WALL ( 1 calls) drho : 0.42s CPU 0.45s WALL ( 1 calls) DYNAMICAL MATRIX: dynmat0 : 0.61s CPU 0.62s WALL ( 1 calls) phqscf : 6.82s CPU 7.67s WALL ( 1 calls) phqscf : 6.82s CPU 7.67s WALL ( 2 calls) solve_linter : 6.82s CPU 7.67s WALL ( 1 calls) dynmat0 : 0.61s CPU 0.62s WALL ( 1 calls) dynmat_us : 0.05s CPU 0.05s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmatcc : 0.56s CPU 0.56s WALL ( 1 calls) dynmat_us : 0.05s CPU 0.05s WALL ( 1 calls) addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 6.82s CPU 7.67s WALL ( 3 calls) solve_linter : 6.82s CPU 7.67s WALL ( 2 calls) solve_linter : 6.82s CPU 7.67s WALL ( 3 calls) dvqpsi_us : 0.10s CPU 0.12s WALL ( 64 calls) ortho : 0.04s CPU 0.03s WALL ( 320 calls) cgsolve : 2.79s CPU 3.46s WALL ( 320 calls) incdrhoscf : 0.20s CPU 0.23s WALL ( 320 calls) addusddens : 0.46s CPU 0.46s WALL ( 8 calls) vpsifft : 0.14s CPU 0.17s WALL ( 256 calls) dv_of_drho : 0.10s CPU 0.11s WALL ( 5 calls) mix_pot : 0.01s CPU 0.03s WALL ( 5 calls) psymdvscf : 0.08s CPU 0.08s WALL ( 5 calls) newdq : 0.28s CPU 0.28s WALL ( 5 calls) adddvscf : 0.02s CPU 0.02s WALL ( 256 calls) dvqpsi_us : 0.10s CPU 0.12s WALL ( 64 calls) dvqpsi_us_on : 0.04s CPU 0.04s WALL ( 64 calls) cgsolve : 2.79s CPU 3.46s WALL ( 320 calls) ch_psi : 2.74s CPU 3.40s WALL ( 3490 calls) ch_psi : 2.74s CPU 3.40s WALL ( 3490 calls) h_psiq : 2.59s CPU 3.18s WALL ( 3490 calls) last : 0.15s CPU 0.20s WALL ( 3490 calls) h_psiq : 2.59s CPU 3.18s WALL ( 3490 calls) firstfft : 1.51s CPU 1.86s WALL ( 16336 calls) secondfft : 0.81s CPU 0.96s WALL ( 16336 calls) add_vuspsi : 0.12s CPU 0.10s WALL ( 5410 calls) incdrhoscf : 0.20s CPU 0.23s WALL ( 320 calls) addusdbec : 0.02s CPU 0.02s WALL ( 512 calls) General routines calbec : 0.22s CPU 0.24s WALL ( 10628 calls) fft : 0.13s CPU 0.14s WALL ( 125 calls) ffts : 0.01s CPU 0.01s WALL ( 82 calls) fftw : 3.37s CPU 3.83s WALL ( 66172 calls) cinterpolate : 0.01s CPU 0.02s WALL ( 13 calls) davcio : 0.00s CPU 0.04s WALL ( 2094 calls) write_rec : 0.01s CPU 0.02s WALL ( 5 calls) PHonon/examples/Recover_example/reference/Cu.phX_pbe_one_mode.out20000644000700200004540000001746012053145632024576 0ustar marsamoscm Program PHONON v.5.0.1 (svn rev. 9247) starts on 31Jul2012 at 17:32: 1 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/pool = 4 Ultrasoft (Vanderbilt) Pseudopotentials Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 289 49 22 6454 453 140 Max 290 50 23 6456 462 141 Sum 1159 199 91 25821 1837 561 1 / 1 q-points for this run, from 1 to 1: N xq(1) xq(2) xq(3) 1 1.000000000 0.000000000 0.000000000 Calculation of q = 1.0000000 0.0000000 0.0000000 Restart in Phonon calculation bravais-lattice index = 2 lattice parameter (alat) = 6.9000 a.u. unit-cell volume = 82.1273 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 30.0000 Ry charge density cut-off = 700.0000 Ry convergence threshold = 1.0E-14 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0) EXX-fraction = 0.00 celldm(1)= 6.90000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Cu 63.5460 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 1.0000000 0.0000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 844.1828 ( 6455 G-vectors) FFT grid: ( 45, 45, 45) G cutoff = 144.7170 ( 461 G-vectors) smooth grid: ( 18, 18, 18) number of k points= 128 Methfessel-Paxton smearing, width (Ry)= 0.0100 PseudoPot. # 1 for Cu read from file: /scratch/dalcorso_sissa/trunk/espresso/pseudo/Cu.pbe-kjpaw.UPF MD5 check sum: ea8dc1758ef72f6b0f3e07e3ad212d69 Pseudo is Projector augmented-wave + core cor, Zval = 11.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Shape of augmentation charge: BESSEL Using radial grid of 1199 points, 6 beta functions with: l(1) = 2 l(2) = 2 l(3) = 0 l(4) = 0 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients Atomic displacements: There are 3 irreducible representations Representation 1 1 modes - Not done in this run Representation 2 1 modes - To be done Representation 3 1 modes - Not done in this run PHONON : 2.24s CPU 2.32s WALL Representation # 2 mode # 2 Self-consistent Calculation iter # 6 total cpu time : 3.8 secs av.it.: 8.6 thresh= 0.322E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.493E-14 End of self-consistent calculation Convergence has been achieved Dynamical matrix: 2 1 0.000000 0.000000 2 2 0.135040 0.000000 2 3 0.000000 0.000000 PHONON : 3.66s CPU 3.88s WALL INITIALIZATION: phq_setup : 0.09s CPU 0.09s WALL ( 1 calls) phq_init : 0.87s CPU 0.90s WALL ( 1 calls) phq_init : 0.87s CPU 0.90s WALL ( 1 calls) set_drhoc : 0.27s CPU 0.27s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 1 calls) init_us_1 : 0.26s CPU 0.26s WALL ( 1 calls) newd : 0.04s CPU 0.04s WALL ( 1 calls) drho : 0.40s CPU 0.42s WALL ( 1 calls) DYNAMICAL MATRIX: phqscf : 1.42s CPU 1.56s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 1.42s CPU 1.56s WALL ( 1 calls) solve_linter : 1.40s CPU 1.54s WALL ( 1 calls) drhodv : 0.02s CPU 0.02s WALL ( 1 calls) phqscf : 1.42s CPU 1.56s WALL ( 1 calls) solve_linter : 1.40s CPU 1.54s WALL ( 1 calls) solve_linter : 1.40s CPU 1.54s WALL ( 1 calls) ortho : 0.01s CPU 0.01s WALL ( 64 calls) cgsolve : 0.59s CPU 0.69s WALL ( 64 calls) incdrhoscf : 0.04s CPU 0.05s WALL ( 64 calls) addusddens : 0.24s CPU 0.24s WALL ( 4 calls) vpsifft : 0.03s CPU 0.04s WALL ( 64 calls) dv_of_drho : 0.02s CPU 0.02s WALL ( 1 calls) mix_pot : 0.00s CPU 0.00s WALL ( 1 calls) psymdvscf : 0.01s CPU 0.02s WALL ( 1 calls) newdq : 0.05s CPU 0.06s WALL ( 1 calls) adddvscf : 0.00s CPU 0.00s WALL ( 64 calls) drhodvus : 0.00s CPU 0.00s WALL ( 1 calls) cgsolve : 0.59s CPU 0.69s WALL ( 64 calls) ch_psi : 0.58s CPU 0.67s WALL ( 714 calls) ch_psi : 0.58s CPU 0.67s WALL ( 714 calls) h_psiq : 0.55s CPU 0.63s WALL ( 714 calls) last : 0.03s CPU 0.04s WALL ( 714 calls) h_psiq : 0.55s CPU 0.63s WALL ( 714 calls) firstfft : 0.33s CPU 0.37s WALL ( 3274 calls) secondfft : 0.17s CPU 0.19s WALL ( 3274 calls) add_vuspsi : 0.02s CPU 0.01s WALL ( 714 calls) incdrhoscf : 0.04s CPU 0.05s WALL ( 64 calls) addusdbec : 0.01s CPU 0.01s WALL ( 256 calls) drhodvus : 0.00s CPU 0.00s WALL ( 1 calls) General routines calbec : 0.06s CPU 0.06s WALL ( 2516 calls) fft : 0.06s CPU 0.06s WALL ( 51 calls) ffts : 0.00s CPU 0.00s WALL ( 13 calls) fftw : 0.48s CPU 0.55s WALL ( 9708 calls) cinterpolate : 0.01s CPU 0.01s WALL ( 6 calls) davcio : 0.00s CPU 0.01s WALL ( 711 calls) write_rec : 0.01s CPU 0.01s WALL ( 2 calls) PHonon/examples/Recover_example/reference/Au.scf_rel.out0000644000700200004540000003210712053145632022670 0ustar marsamoscm Program PWSCF v.4.2 starts on 23May2010 at 14:39:21 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Waiting for input... file Au.rel-pz-paw_kj.UPF: wavefunction(s) 6S 6P 6P 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: Too few procs for parallel algorithm: we need at least 4 procs per pool a serial algorithm will be used Planes per process (thick) : nr3 = 36 npp = 36 ncplane = 1296 Planes per process (smooth): nr3s= 24 npps= 24 ncplanes= 576 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 36 817 15185 24 283 3143 91 609 bravais-lattice index = 2 lattice parameter (a_0) = 7.6660 a.u. unit-cell volume = 112.6280 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 11.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 35.0000 Ry charge density cutoff = 400.0000 Ry convergence threshold = 1.0E-09 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC (1100) EXX-fraction = 0.00 Non magnetic calculation with spin-orbit celldm(1)= 7.666000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Au read from file Au.rel-pz-paw_kj.UPF Pseudo is Projector augmented-wave + core cor, Zval = 11.0 Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution) Shape of augmentation charge: PSQ Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Au 11.00 196.96655 Au( 1.00) 48 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 Au tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 10 gaussian broad. (Ry)= 0.0400 ngauss = 1 cart. coord. in units 2pi/a_0 k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500 k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0937500 k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0937500 k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0937500 k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0937500 k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.1875000 k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.1875000 k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0937500 k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500 k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0937500 G cutoff = 595.4398 ( 15185 G-vectors) FFT grid: ( 36, 36, 36) G cutoff = 208.4039 ( 3143 G-vectors) smooth grid: ( 24, 24, 24) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.24 Mb ( 800, 20) NL pseudopotentials 0.21 Mb ( 400, 34) Each V/rho on FFT grid 0.71 Mb ( 46656) Each G-vector array 0.12 Mb ( 15185) G-vector shells 0.00 Mb ( 201) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.98 Mb ( 800, 80) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.02 Mb ( 34, 2, 20) Arrays for rho mixing 5.70 Mb ( 46656, 8) Initial potential from superposition of free atoms starting charge 10.99992, renormalised to 11.00000 Starting wfc are 18 atomic + 2 random wfc Checking if some PAW data can be deallocated... total cpu time spent up to now is 5.24 secs per-process dynamical memory: 32.4 Mb Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 1.0 total cpu time spent up to now is 9.79 secs total energy = -760.27256487 Ry Harris-Foulkes estimate = -760.32306548 Ry estimated scf accuracy < 0.07011629 Ry iteration # 2 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.37E-04, avg # of iterations = 2.0 total cpu time spent up to now is 12.45 secs total energy = -760.29297068 Ry Harris-Foulkes estimate = -760.30881979 Ry estimated scf accuracy < 0.02641826 Ry iteration # 3 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-04, avg # of iterations = 2.0 total cpu time spent up to now is 15.02 secs total energy = -760.29886255 Ry Harris-Foulkes estimate = -760.29889566 Ry estimated scf accuracy < 0.00007423 Ry iteration # 4 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.75E-07, avg # of iterations = 2.8 total cpu time spent up to now is 17.58 secs total energy = -760.29887424 Ry Harris-Foulkes estimate = -760.29887458 Ry estimated scf accuracy < 0.00000072 Ry iteration # 5 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.55E-09, avg # of iterations = 1.9 total cpu time spent up to now is 20.20 secs total energy = -760.29887433 Ry Harris-Foulkes estimate = -760.29887434 Ry estimated scf accuracy < 0.00000003 Ry iteration # 6 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-10, avg # of iterations = 1.0 total cpu time spent up to now is 22.42 secs End of self-consistent calculation k =-0.1250 0.1250 0.1250 ( 381 PWs) bands (ev): 6.4062 6.4062 10.6221 10.6221 10.7066 10.7066 11.9335 11.9335 12.9483 12.9483 13.1560 13.1560 31.9172 31.9172 32.8940 32.8940 35.5687 35.5687 36.5512 36.5512 k =-0.3750 0.3750-0.1250 ( 393 PWs) bands (ev): 8.5027 8.5027 10.5479 10.5479 10.9417 10.9417 12.1383 12.1383 12.8982 12.8982 14.3202 14.3202 25.8425 25.8425 30.6839 30.6839 33.8623 33.8623 37.4672 37.4672 k = 0.3750-0.3750 0.6250 ( 391 PWs) bands (ev): 8.7867 8.7867 10.5079 10.5079 11.7134 11.7134 12.5209 12.5209 14.1841 14.1841 16.3366 16.3366 19.7669 19.7669 30.7327 30.7327 32.1095 32.1095 33.2173 33.2173 k = 0.1250-0.1250 0.3750 ( 384 PWs) bands (ev): 7.6801 7.6801 10.3030 10.3030 10.9489 10.9489 12.2875 12.2875 12.7620 12.7620 13.5563 13.5563 29.2220 29.2220 33.0612 33.0612 33.3980 33.3980 35.8539 35.8539 k =-0.1250 0.6250 0.1250 ( 397 PWs) bands (ev): 9.0441 9.0441 9.7126 9.7126 11.4268 11.4268 12.8710 12.8710 13.7613 13.7613 14.5224 14.5224 26.0550 26.0550 29.3971 29.3971 30.6295 30.6295 33.8515 33.8515 k = 0.6250-0.1250 0.8750 ( 393 PWs) bands (ev): 9.5612 9.5612 9.9956 9.9956 11.3471 11.3471 13.0245 13.0245 14.2398 14.2398 19.1959 19.1959 21.1711 21.1711 24.8293 24.8293 27.4713 27.4713 36.3249 36.3249 k = 0.3750 0.1250 0.6250 ( 397 PWs) bands (ev): 9.4157 9.4157 10.3807 10.3807 10.8935 10.8935 12.4891 12.4891 13.6561 13.6561 16.0181 16.0181 23.0412 23.0412 28.0460 28.0460 30.9462 30.9462 35.4363 35.4363 k =-0.1250-0.8750 0.1250 ( 400 PWs) bands (ev): 8.9336 8.9336 9.2538 9.2538 12.9211 12.9211 13.6018 13.6018 14.5410 14.5410 17.1199 17.1199 22.6293 22.6293 25.5058 25.5058 27.5802 27.5802 34.2842 34.2842 k =-0.3750 0.3750 0.3750 ( 395 PWs) bands (ev): 8.3735 8.3735 10.6002 10.6002 11.8248 11.8248 12.4557 12.4557 13.6700 13.6700 14.1630 14.1630 22.3390 22.3390 31.6435 31.6435 33.9030 33.9030 35.6464 35.6464 k = 0.3750-0.3750 1.1250 ( 396 PWs) bands (ev): 9.5213 9.5213 10.3476 10.3476 11.4231 11.4231 12.4138 12.4138 13.8023 13.8023 17.9831 17.9831 20.8995 20.8995 25.9885 25.9885 31.7109 31.7109 33.3295 33.3295 the Fermi energy is 16.1641 ev ! total energy = -760.29887433 Ry Harris-Foulkes estimate = -760.29887433 Ry estimated scf accuracy < 9.3E-12 Ry total all-electron energy = -38075.422223 Ry The total energy is the sum of the following terms: one-electron contribution = 14.57347283 Ry hartree contribution = 7.29719496 Ry xc contribution = -31.40565110 Ry ewald contribution = -72.36737685 Ry one-center paw contrib. = -678.39431975 Ry smearing contrib. (-TS) = -0.00219441 Ry convergence has been achieved in 6 iterations Writing output data file Au.save init_run : 3.66s CPU 3.70s WALL ( 1 calls) electrons : 16.63s CPU 17.18s WALL ( 1 calls) Called by init_run: wfcinit : 0.47s CPU 0.48s WALL ( 1 calls) potinit : 0.26s CPU 0.27s WALL ( 1 calls) Called by electrons: c_bands : 9.42s CPU 9.55s WALL ( 7 calls) sum_band : 3.73s CPU 3.78s WALL ( 7 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 7 calls) newd : 1.85s CPU 1.86s WALL ( 7 calls) mix_rho : 0.34s CPU 0.34s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.07s WALL ( 150 calls) cegterg : 8.90s CPU 9.01s WALL ( 70 calls) Called by *egterg: h_psi : 7.24s CPU 7.30s WALL ( 232 calls) s_psi : 0.42s CPU 0.44s WALL ( 232 calls) g_psi : 0.09s CPU 0.09s WALL ( 152 calls) cdiaghg : 0.38s CPU 0.38s WALL ( 212 calls) Called by h_psi: add_vuspsi : 0.36s CPU 0.36s WALL ( 232 calls) General routines calbec : 0.49s CPU 0.49s WALL ( 302 calls) cft3s : 6.71s CPU 6.78s WALL ( 16842 calls) interpolate : 0.19s CPU 0.19s WALL ( 56 calls) davcio : 0.00s CPU 0.04s WALL ( 220 calls) Parallel routines PAW routines PAW_pot : 1.49s CPU 1.51s WALL ( 7 calls) PAW_ddot : 0.21s CPU 0.21s WALL ( 37 calls) PAW_symme : 0.05s CPU 0.05s WALL ( 14 calls) PWSCF : 22.07s CPU time, 22.99s WALL time This run was terminated on: 14:39:44 23May2010 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/Recover_example/reference/Au.phX_rel.out10000644000700200004540000006616112053145632022744 0ustar marsamoscm Program PHONON v.4.2 starts on 23May2010 at 14:39:44 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials file Au.rel-pz-paw_kj.UPF: wavefunction(s) 6S 6P 6P 5D renormalized Planes per process (thick) : nr3 = 36 npp = 36 ncplane = 1296 Planes per process (smooth): nr3s= 24 npps= 24 ncplanes= 576 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 36 817 15185 24 283 3143 91 609 Calculation of q = 1.0000000 0.0000000 0.0000000 Planes per process (thick) : nr3 = 36 npp = 36 ncplane = 1296 Planes per process (smooth): nr3s= 24 npps= 24 ncplanes= 576 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 36 817 15185 24 283 3143 121 893 bravais-lattice index = 2 lattice parameter (a_0) = 7.6660 a.u. unit-cell volume = 112.6280 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 11.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 35.0000 Ry charge density cutoff = 400.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) EXX-fraction = 0.00 Non magnetic calculation with spin-orbit celldm(1)= 7.666000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Au read from file Au.rel-pz-paw_kj.UPF Pseudo is Projector augmented-wave + core cor, Zval = 11.0 Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution) Shape of augmentation charge: PSQ Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Au 11.00 196.96655 Au( 1.00) 48 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 Au tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 40 gaussian broad. (Ry)= 0.0400 ngauss = 1 cart. coord. in units 2pi/a_0 k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500 k( 2) = ( 0.8750000 0.1250000 0.1250000), wk = 0.0000000 k( 3) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0625000 k( 4) = ( 0.6250000 0.3750000 -0.1250000), wk = 0.0000000 k( 5) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0625000 k( 6) = ( 1.3750000 -0.3750000 0.6250000), wk = 0.0000000 k( 7) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0625000 k( 8) = ( 1.1250000 -0.1250000 0.3750000), wk = 0.0000000 k( 9) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0625000 k( 10) = ( 0.8750000 0.6250000 0.1250000), wk = 0.0000000 k( 11) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0625000 k( 12) = ( 1.6250000 -0.1250000 0.8750000), wk = 0.0000000 k( 13) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0625000 k( 14) = ( 1.3750000 0.1250000 0.6250000), wk = 0.0000000 k( 15) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0625000 k( 16) = ( 0.8750000 -0.8750000 0.1250000), wk = 0.0000000 k( 17) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500 k( 18) = ( 0.6250000 0.3750000 0.3750000), wk = 0.0000000 k( 19) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0625000 k( 20) = ( 1.3750000 -0.3750000 1.1250000), wk = 0.0000000 k( 21) = ( -0.1250000 -0.3750000 0.3750000), wk = 0.0312500 k( 22) = ( 0.8750000 -0.3750000 0.3750000), wk = 0.0000000 k( 23) = ( 0.6250000 0.3750000 -0.3750000), wk = 0.0312500 k( 24) = ( 1.6250000 0.3750000 -0.3750000), wk = 0.0000000 k( 25) = ( 0.3750000 0.1250000 -0.1250000), wk = 0.0312500 k( 26) = ( 1.3750000 0.1250000 -0.1250000), wk = 0.0000000 k( 27) = ( 0.6250000 0.1250000 -0.1250000), wk = 0.0312500 k( 28) = ( 1.6250000 0.1250000 -0.1250000), wk = 0.0000000 k( 29) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0625000 k( 30) = ( 0.8750000 0.8750000 0.6250000), wk = 0.0000000 k( 31) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.0625000 k( 32) = ( 1.8750000 0.6250000 -0.1250000), wk = 0.0000000 k( 33) = ( 0.1250000 0.6250000 0.3750000), wk = 0.0625000 k( 34) = ( 1.1250000 0.6250000 0.3750000), wk = 0.0000000 k( 35) = ( 0.6250000 0.3750000 0.1250000), wk = 0.0625000 k( 36) = ( 1.6250000 0.3750000 0.1250000), wk = 0.0000000 k( 37) = ( -0.8750000 0.1250000 -0.1250000), wk = 0.0312500 k( 38) = ( 0.1250000 0.1250000 -0.1250000), wk = 0.0000000 k( 39) = ( 1.1250000 0.3750000 -0.3750000), wk = 0.0312500 k( 40) = ( 2.1250000 0.3750000 -0.3750000), wk = 0.0000000 G cutoff = 595.4398 ( 15185 G-vectors) FFT grid: ( 36, 36, 36) G cutoff = 208.4039 ( 3143 G-vectors) smooth grid: ( 24, 24, 24) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.24 Mb ( 800, 20) NL pseudopotentials 0.21 Mb ( 400, 34) Each V/rho on FFT grid 0.71 Mb ( 46656) Each G-vector array 0.12 Mb ( 15185) G-vector shells 0.00 Mb ( 201) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.98 Mb ( 800, 80) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.02 Mb ( 34, 2, 20) The potential is recalculated from file : /home/dalcorso/tmp/_ph0Au.save/charge-density.dat Starting wfc are 18 atomic + 2 random wfc Checking if some PAW data can be deallocated... total cpu time spent up to now is 3.34 secs per-process dynamical memory: 32.7 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 9.09E-11, avg # of iterations = 14.2 total cpu time spent up to now is 26.89 secs End of band structure calculation k =-0.1250 0.1250 0.1250 band energies (ev): 6.4062 6.4062 10.6221 10.6221 10.7066 10.7066 11.9335 11.9335 12.9483 12.9483 13.1560 13.1560 31.9172 31.9172 32.8940 32.8940 35.5687 35.5687 36.5512 36.5512 k = 0.8750 0.1250 0.1250 band energies (ev): 8.9336 8.9336 9.2538 9.2538 12.9211 12.9211 13.6018 13.6018 14.5410 14.5410 17.1199 17.1199 22.6293 22.6293 25.5058 25.5058 27.5802 27.5802 34.2842 34.2842 k =-0.3750 0.3750-0.1250 band energies (ev): 8.5027 8.5027 10.5479 10.5479 10.9417 10.9417 12.1383 12.1383 12.8982 12.8982 14.3202 14.3202 25.8425 25.8425 30.6839 30.6839 33.8623 33.8623 37.4672 37.4672 k = 0.6250 0.3750-0.1250 band energies (ev): 9.4157 9.4157 10.3807 10.3807 10.8935 10.8935 12.4891 12.4891 13.6561 13.6561 16.0181 16.0181 23.0412 23.0412 28.0460 28.0460 30.9462 30.9462 35.4363 35.4363 k = 0.3750-0.3750 0.6250 band energies (ev): 8.7867 8.7867 10.5079 10.5079 11.7134 11.7134 12.5209 12.5209 14.1841 14.1841 16.3366 16.3366 19.7669 19.7669 30.7327 30.7327 32.1095 32.1095 33.2173 33.2173 k = 1.3750-0.3750 0.6250 band energies (ev): 8.7867 8.7867 10.5079 10.5079 11.7134 11.7134 12.5209 12.5209 14.1841 14.1841 16.3366 16.3366 19.7669 19.7669 30.7327 30.7327 32.1095 32.1095 33.2173 33.2173 k = 0.1250-0.1250 0.3750 band energies (ev): 7.6802 7.6802 10.3030 10.3030 10.9489 10.9489 12.2875 12.2875 12.7620 12.7620 13.5563 13.5563 29.2220 29.2220 33.0612 33.0612 33.3980 33.3980 35.8539 35.8539 k = 1.1250-0.1250 0.3750 band energies (ev): 9.5612 9.5612 9.9956 9.9956 11.3471 11.3471 13.0245 13.0245 14.2398 14.2398 19.1959 19.1959 21.1711 21.1711 24.8293 24.8293 27.4713 27.4713 36.3249 36.3249 k =-0.1250 0.6250 0.1250 band energies (ev): 9.0441 9.0441 9.7126 9.7126 11.4268 11.4268 12.8710 12.8710 13.7614 13.7614 14.5224 14.5224 26.0550 26.0550 29.3971 29.3971 30.6295 30.6295 33.8515 33.8515 k = 0.8750 0.6250 0.1250 band energies (ev): 9.5612 9.5612 9.9956 9.9956 11.3471 11.3471 13.0245 13.0245 14.2398 14.2398 19.1959 19.1959 21.1711 21.1711 24.8293 24.8293 27.4713 27.4713 36.3249 36.3249 k = 0.6250-0.1250 0.8750 band energies (ev): 9.5612 9.5612 9.9956 9.9956 11.3471 11.3471 13.0245 13.0245 14.2398 14.2398 19.1959 19.1959 21.1711 21.1711 24.8293 24.8293 27.4713 27.4713 36.3249 36.3249 k = 1.6250-0.1250 0.8750 band energies (ev): 9.5612 9.5612 9.9956 9.9956 11.3471 11.3471 13.0245 13.0245 14.2398 14.2398 19.1959 19.1959 21.1711 21.1711 24.8293 24.8293 27.4713 27.4713 36.3249 36.3249 k = 0.3750 0.1250 0.6250 band energies (ev): 9.4157 9.4157 10.3807 10.3807 10.8935 10.8935 12.4891 12.4891 13.6561 13.6561 16.0181 16.0181 23.0412 23.0412 28.0460 28.0460 30.9462 30.9462 35.4363 35.4363 k = 1.3750 0.1250 0.6250 band energies (ev): 9.5214 9.5214 10.3476 10.3476 11.4231 11.4231 12.4138 12.4138 13.8023 13.8023 17.9831 17.9831 20.8995 20.8995 25.9885 25.9885 31.7109 31.7109 33.3295 33.3295 k =-0.1250-0.8750 0.1250 band energies (ev): 8.9336 8.9336 9.2538 9.2538 12.9211 12.9211 13.6018 13.6018 14.5410 14.5410 17.1199 17.1199 22.6293 22.6293 25.5058 25.5058 27.5802 27.5802 34.2842 34.2842 k = 0.8750-0.8750 0.1250 band energies (ev): 8.9336 8.9336 9.2538 9.2538 12.9211 12.9211 13.6018 13.6018 14.5410 14.5410 17.1199 17.1199 22.6293 22.6293 25.5058 25.5058 27.5802 27.5802 34.2842 34.2842 k =-0.3750 0.3750 0.3750 band energies (ev): 8.3735 8.3735 10.6002 10.6002 11.8248 11.8248 12.4557 12.4557 13.6700 13.6700 14.1630 14.1630 22.3390 22.3390 31.6435 31.6435 33.9030 33.9030 35.6464 35.6464 k = 0.6250 0.3750 0.3750 band energies (ev): 8.7867 8.7867 10.5079 10.5079 11.7134 11.7134 12.5209 12.5209 14.1841 14.1841 16.3366 16.3366 19.7669 19.7669 30.7327 30.7327 32.1095 32.1095 33.2173 33.2173 k = 0.3750-0.3750 1.1250 band energies (ev): 9.5214 9.5214 10.3476 10.3476 11.4231 11.4231 12.4138 12.4138 13.8023 13.8023 17.9831 17.9831 20.8995 20.8995 25.9885 25.9885 31.7109 31.7109 33.3295 33.3295 k = 1.3750-0.3750 1.1250 band energies (ev): 9.4157 9.4157 10.3807 10.3807 10.8935 10.8935 12.4891 12.4891 13.6561 13.6561 16.0181 16.0181 23.0412 23.0412 28.0460 28.0460 30.9462 30.9462 35.4363 35.4363 k =-0.1250-0.3750 0.3750 band energies (ev): 8.5027 8.5027 10.5479 10.5479 10.9417 10.9417 12.1383 12.1383 12.8982 12.8982 14.3202 14.3202 25.8425 25.8425 30.6839 30.6839 33.8623 33.8623 37.4672 37.4672 k = 0.8750-0.3750 0.3750 band energies (ev): 9.5214 9.5214 10.3476 10.3476 11.4231 11.4231 12.4138 12.4138 13.8023 13.8023 17.9831 17.9831 20.8995 20.8995 25.9885 25.9885 31.7109 31.7109 33.3295 33.3295 k = 0.6250 0.3750-0.3750 band energies (ev): 8.7867 8.7867 10.5079 10.5079 11.7134 11.7134 12.5209 12.5209 14.1841 14.1841 16.3366 16.3366 19.7669 19.7669 30.7327 30.7327 32.1095 32.1095 33.2173 33.2173 k = 1.6250 0.3750-0.3750 band energies (ev): 8.3735 8.3735 10.6002 10.6002 11.8248 11.8248 12.4557 12.4557 13.6700 13.6700 14.1630 14.1630 22.3390 22.3390 31.6435 31.6435 33.9030 33.9030 35.6464 35.6464 k = 0.3750 0.1250-0.1250 band energies (ev): 7.6802 7.6802 10.3030 10.3030 10.9489 10.9489 12.2875 12.2875 12.7620 12.7620 13.5563 13.5563 29.2220 29.2220 33.0612 33.0612 33.3980 33.3980 35.8539 35.8539 k = 1.3750 0.1250-0.1250 band energies (ev): 9.0441 9.0441 9.7126 9.7126 11.4268 11.4268 12.8710 12.8710 13.7614 13.7614 14.5224 14.5224 26.0550 26.0550 29.3971 29.3971 30.6295 30.6295 33.8515 33.8515 k = 0.6250 0.1250-0.1250 band energies (ev): 9.0441 9.0441 9.7126 9.7126 11.4268 11.4268 12.8710 12.8710 13.7614 13.7614 14.5224 14.5224 26.0550 26.0550 29.3971 29.3971 30.6295 30.6295 33.8515 33.8515 k = 1.6250 0.1250-0.1250 band energies (ev): 7.6802 7.6802 10.3030 10.3030 10.9489 10.9489 12.2875 12.2875 12.7620 12.7620 13.5563 13.5563 29.2220 29.2220 33.0612 33.0612 33.3980 33.3980 35.8539 35.8539 k =-0.1250 0.8750 0.6250 band energies (ev): 9.5612 9.5612 9.9956 9.9956 11.3471 11.3471 13.0245 13.0245 14.2398 14.2398 19.1959 19.1959 21.1711 21.1711 24.8293 24.8293 27.4713 27.4713 36.3249 36.3249 k = 0.8750 0.8750 0.6250 band energies (ev): 7.6802 7.6802 10.3030 10.3030 10.9489 10.9489 12.2875 12.2875 12.7620 12.7620 13.5563 13.5563 29.2220 29.2220 33.0612 33.0612 33.3980 33.3980 35.8539 35.8539 k = 0.8750 0.6250-0.1250 band energies (ev): 9.5612 9.5612 9.9956 9.9956 11.3471 11.3471 13.0245 13.0245 14.2398 14.2398 19.1959 19.1959 21.1711 21.1711 24.8293 24.8293 27.4713 27.4713 36.3249 36.3249 k = 1.8750 0.6250-0.1250 band energies (ev): 9.0441 9.0441 9.7126 9.7126 11.4268 11.4268 12.8710 12.8710 13.7614 13.7614 14.5224 14.5224 26.0550 26.0550 29.3971 29.3971 30.6295 30.6295 33.8515 33.8515 k = 0.1250 0.6250 0.3750 band energies (ev): 9.4157 9.4157 10.3807 10.3807 10.8935 10.8935 12.4891 12.4891 13.6561 13.6561 16.0181 16.0181 23.0412 23.0412 28.0460 28.0460 30.9462 30.9462 35.4363 35.4363 k = 1.1250 0.6250 0.3750 band energies (ev): 9.4157 9.4157 10.3807 10.3807 10.8935 10.8935 12.4891 12.4891 13.6561 13.6561 16.0181 16.0181 23.0412 23.0412 28.0460 28.0460 30.9462 30.9462 35.4363 35.4363 k = 0.6250 0.3750 0.1250 band energies (ev): 9.4157 9.4157 10.3807 10.3807 10.8935 10.8935 12.4891 12.4891 13.6561 13.6561 16.0181 16.0181 23.0412 23.0412 28.0460 28.0460 30.9462 30.9462 35.4363 35.4363 k = 1.6250 0.3750 0.1250 band energies (ev): 8.5027 8.5027 10.5479 10.5479 10.9417 10.9417 12.1383 12.1383 12.8982 12.8982 14.3202 14.3202 25.8425 25.8425 30.6839 30.6839 33.8623 33.8623 37.4672 37.4672 k =-0.8750 0.1250-0.1250 band energies (ev): 8.9336 8.9336 9.2538 9.2538 12.9211 12.9211 13.6018 13.6018 14.5410 14.5410 17.1199 17.1199 22.6293 22.6293 25.5058 25.5058 27.5802 27.5802 34.2842 34.2842 k = 0.1250 0.1250-0.1250 band energies (ev): 6.4062 6.4062 10.6221 10.6221 10.7066 10.7066 11.9335 11.9335 12.9483 12.9483 13.1560 13.1560 31.9172 31.9172 32.8940 32.8940 35.5687 35.5687 36.5512 36.5512 k = 1.1250 0.3750-0.3750 band energies (ev): 9.5214 9.5214 10.3476 10.3476 11.4231 11.4231 12.4138 12.4138 13.8023 13.8023 17.9831 17.9831 20.8995 20.8995 25.9885 25.9885 31.7109 31.7109 33.3295 33.3295 k = 2.1250 0.3750-0.3750 band energies (ev): 8.5027 8.5027 10.5479 10.5479 10.9417 10.9417 12.1383 12.1383 12.8982 12.8982 14.3202 14.3202 25.8425 25.8425 30.6839 30.6839 33.8623 33.8623 37.4672 37.4672 the Fermi energy is 16.1641 ev Writing output data file Au.save bravais-lattice index = 2 lattice parameter (a_0) = 7.6660 a.u. unit-cell volume = 112.6280 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 35.0000 Ry charge density cut-off = 400.0000 Ry convergence threshold = 1.0E-14 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) EXX-fraction = 0.00 Non magnetic calculation with spin-orbit celldm(1)= 7.66600 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Au 196.9666 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 1.0000000 0.0000000 0.0000000 ) 17 Sym.Ops. (with q -> -q+G ) G cutoff = 595.4398 ( 15185 G-vectors) FFT grid: ( 36, 36, 36) G cutoff = 208.4039 ( 3143 G-vectors) smooth grid: ( 24, 24, 24) number of k points= 40 gaussian broad. (Ry)= 0.0400 ngauss = 1 cart. coord. in units 2pi/a_0 k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500 k( 2) = ( 0.8750000 0.1250000 0.1250000), wk = 0.0000000 k( 3) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0625000 k( 4) = ( 0.6250000 0.3750000 -0.1250000), wk = 0.0000000 k( 5) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0625000 k( 6) = ( 1.3750000 -0.3750000 0.6250000), wk = 0.0000000 k( 7) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0625000 k( 8) = ( 1.1250000 -0.1250000 0.3750000), wk = 0.0000000 k( 9) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0625000 k( 10) = ( 0.8750000 0.6250000 0.1250000), wk = 0.0000000 k( 11) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0625000 k( 12) = ( 1.6250000 -0.1250000 0.8750000), wk = 0.0000000 k( 13) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0625000 k( 14) = ( 1.3750000 0.1250000 0.6250000), wk = 0.0000000 k( 15) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0625000 k( 16) = ( 0.8750000 -0.8750000 0.1250000), wk = 0.0000000 k( 17) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500 k( 18) = ( 0.6250000 0.3750000 0.3750000), wk = 0.0000000 k( 19) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0625000 k( 20) = ( 1.3750000 -0.3750000 1.1250000), wk = 0.0000000 k( 21) = ( -0.1250000 -0.3750000 0.3750000), wk = 0.0312500 k( 22) = ( 0.8750000 -0.3750000 0.3750000), wk = 0.0000000 k( 23) = ( 0.6250000 0.3750000 -0.3750000), wk = 0.0312500 k( 24) = ( 1.6250000 0.3750000 -0.3750000), wk = 0.0000000 k( 25) = ( 0.3750000 0.1250000 -0.1250000), wk = 0.0312500 k( 26) = ( 1.3750000 0.1250000 -0.1250000), wk = 0.0000000 k( 27) = ( 0.6250000 0.1250000 -0.1250000), wk = 0.0312500 k( 28) = ( 1.6250000 0.1250000 -0.1250000), wk = 0.0000000 k( 29) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0625000 k( 30) = ( 0.8750000 0.8750000 0.6250000), wk = 0.0000000 k( 31) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.0625000 k( 32) = ( 1.8750000 0.6250000 -0.1250000), wk = 0.0000000 k( 33) = ( 0.1250000 0.6250000 0.3750000), wk = 0.0625000 k( 34) = ( 1.1250000 0.6250000 0.3750000), wk = 0.0000000 k( 35) = ( 0.6250000 0.3750000 0.1250000), wk = 0.0625000 k( 36) = ( 1.6250000 0.3750000 0.1250000), wk = 0.0000000 k( 37) = ( -0.8750000 0.1250000 -0.1250000), wk = 0.0312500 k( 38) = ( 0.1250000 0.1250000 -0.1250000), wk = 0.0000000 k( 39) = ( 1.1250000 0.3750000 -0.3750000), wk = 0.0312500 k( 40) = ( 2.1250000 0.3750000 -0.3750000), wk = 0.0000000 PseudoPot. # 1 for Au read from file Au.rel-pz-paw_kj.UPF Pseudo is Projector augmented-wave + core cor, Zval = 11.0 Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution) Shape of augmentation charge: PSQ Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients Atomic displacements: There are 2 irreducible representations Representation 1 2 modes -E_u X_5' M_5' To be done Representation 2 1 modes -A_2u X_4' M_4' To be done Alpha used in Ewald sum = 2.8000 PHONON : 50.05s CPU time, 50.81s WALL time Representation # 1 modes # 1 2 Self-consistent Calculation iter # 1 total cpu time : 65.3 secs av.it.: 6.2 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.508E-05 Maximum CPU time exceeded max_seconds = 15.00 elapsed seconds = 60.27 PHONON : 1m 4.02s CPU time, 1m 5.32s WALL time INITIALIZATION: phq_setup : 0.03s CPU 0.03s WALL ( 1 calls) phq_init : 18.12s CPU 18.31s WALL ( 1 calls) phq_init : 18.12s CPU 18.31s WALL ( 1 calls) set_drhoc : 2.48s CPU 2.51s WALL ( 3 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 4.79s CPU 4.92s WALL ( 2 calls) newd : 0.54s CPU 0.60s WALL ( 2 calls) dvanqq : 2.05s CPU 2.06s WALL ( 1 calls) drho : 12.47s CPU 12.61s WALL ( 1 calls) DYNAMICAL MATRIX: dynmat0 : 2.30s CPU 2.33s WALL ( 1 calls) phqscf : 13.97s CPU 14.51s WALL ( 1 calls) phqscf : 13.97s CPU 14.51s WALL ( 2 calls) solve_linter : 13.97s CPU 14.51s WALL ( 1 calls) dynmat0 : 2.30s CPU 2.33s WALL ( 1 calls) dynmat_us : 0.63s CPU 0.63s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmatcc : 1.66s CPU 1.69s WALL ( 1 calls) dynmat_us : 0.63s CPU 0.63s WALL ( 1 calls) addusdynmat : 0.03s CPU 0.03s WALL ( 1 calls) phqscf : 13.97s CPU 14.51s WALL ( 3 calls) solve_linter : 13.97s CPU 14.51s WALL ( 2 calls) solve_linter : 13.97s CPU 14.51s WALL ( 3 calls) dvqpsi_us : 2.60s CPU 2.62s WALL ( 40 calls) ortho : 0.22s CPU 0.22s WALL ( 40 calls) cgsolve : 7.76s CPU 7.83s WALL ( 40 calls) incdrhoscf : 0.96s CPU 0.96s WALL ( 40 calls) addusddens : 1.75s CPU 1.76s WALL ( 3 calls) dv_of_drho : 0.02s CPU 0.02s WALL ( 2 calls) mix_pot : 0.00s CPU 0.10s WALL ( 1 calls) psymdvscf : 0.06s CPU 0.06s WALL ( 1 calls) newdq : 0.97s CPU 0.97s WALL ( 1 calls) dvqpsi_us : 2.60s CPU 2.62s WALL ( 40 calls) dvqpsi_us_on : 0.95s CPU 0.96s WALL ( 40 calls) cgsolve : 7.76s CPU 7.83s WALL ( 40 calls) ch_psi : 7.67s CPU 7.73s WALL ( 322 calls) ch_psi : 7.67s CPU 7.73s WALL ( 322 calls) h_psiq : 6.85s CPU 6.91s WALL ( 322 calls) last : 0.80s CPU 0.81s WALL ( 322 calls) h_psiq : 6.85s CPU 6.91s WALL ( 322 calls) firstfft : 3.15s CPU 3.16s WALL ( 3120 calls) secondfft : 2.61s CPU 2.64s WALL ( 3120 calls) add_vuspsi : 1.05s CPU 1.05s WALL ( 969 calls) incdrhoscf : 0.96s CPU 0.96s WALL ( 40 calls) General routines calbec : 1.97s CPU 1.96s WALL ( 1711 calls) cft3s : 20.12s CPU 20.42s WALL ( 49011 calls) cinterpolate : 0.02s CPU 0.03s WALL ( 7 calls) davcio : 0.01s CPU 0.56s WALL ( 287 calls) write_rec : 0.00s CPU 0.01s WALL ( 1 calls) PHonon/examples/Recover_example/reference/si.phG.out20000644000700200004540000002674412053145632022133 0ustar marsamoscm Program PHONON v.4.1 starts on 10Nov2009 at 17:16:57 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 253 2733 20 253 2733 85 531 1 / 1 q-points for this run, from 1 to 1: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 Calculation of q = 0.0000000 0.0000000 0.0000000 Restart in Electric Field calculation bravais-lattice index = 2 lattice parameter (a_0) = 10.2000 a.u. unit-cell volume = 265.3020 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 kinetic-energy cut-off = 18.0000 Ry charge density cut-off = 72.0000 Ry convergence threshold = 1.0E-14 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.20000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Si 28.0800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 Si 28.0800 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 49 Sym.Ops. (with q -> -q+G ) G cutoff = 189.7462 ( 2733 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 10 cart. coord. in units 2pi/a_0 k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0625000 k( 2) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1875000 k( 3) = ( 0.1250000 0.1250000 0.6250000), wk = 0.1875000 k( 4) = ( 0.1250000 0.1250000 0.8750000), wk = 0.1875000 k( 5) = ( 0.1250000 0.3750000 0.3750000), wk = 0.1875000 k( 6) = ( 0.1250000 0.3750000 0.6250000), wk = 0.3750000 k( 7) = ( 0.1250000 0.3750000 0.8750000), wk = 0.3750000 k( 8) = ( 0.1250000 0.6250000 0.6250000), wk = 0.1875000 k( 9) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0625000 k( 10) = ( 0.3750000 0.3750000 0.6250000), wk = 0.1875000 PseudoPot. # 1 for Si read from file Si.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 431 points, 2 beta functions with: l(1) = 0 l(2) = 1 Electric field: Dielectric constant Born effective charges as d Force / d E Atomic displacements: There are 2 irreducible representations Representation 1 3 modes -T_1u G_15 G_4- To be done Representation 2 3 modes -T_2g G_25' G_5+ To be done PHONON : 0.48s CPU time, 0.48s wall time Electric Fields Calculation iter # 4 total cpu time : 1.4 secs av.it.: 9.3 thresh= 0.188E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.152E-11 iter # 5 total cpu time : 2.3 secs av.it.: 9.0 thresh= 0.123E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.189E-14 End of electric fields calculation Dielectric constant in cartesian axis ( 13.806427623 0.000000000 0.000000000 ) ( 0.000000000 13.806427623 0.000000000 ) ( 0.000000000 0.000000000 13.806427623 ) Effective charges (d Force / dE) in cartesian axis atom 1 Si Ex ( -0.07569 0.00000 0.00000 ) Ey ( 0.00000 -0.07569 0.00000 ) Ez ( 0.00000 0.00000 -0.07569 ) atom 2 Si Ex ( -0.07569 0.00000 0.00000 ) Ey ( 0.00000 -0.07569 0.00000 ) Ez ( 0.00000 0.00000 -0.07569 ) Representation # 1 modes # 1 2 3 Self-consistent Calculation iter # 1 total cpu time : 3.1 secs av.it.: 4.9 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.133E-06 iter # 2 total cpu time : 4.0 secs av.it.: 9.5 thresh= 0.365E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.477E-08 iter # 3 total cpu time : 4.9 secs av.it.: 9.4 thresh= 0.690E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.440E-10 iter # 4 total cpu time : 5.8 secs av.it.: 9.3 thresh= 0.663E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.975E-13 iter # 5 total cpu time : 6.7 secs av.it.: 9.4 thresh= 0.312E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.133E-14 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 4 5 6 Self-consistent Calculation iter # 1 total cpu time : 7.4 secs av.it.: 5.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.190E-06 iter # 2 total cpu time : 8.3 secs av.it.: 9.6 thresh= 0.435E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.329E-08 iter # 3 total cpu time : 9.2 secs av.it.: 9.5 thresh= 0.574E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.333E-10 iter # 4 total cpu time : 10.1 secs av.it.: 8.9 thresh= 0.577E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.319E-13 iter # 5 total cpu time : 11.1 secs av.it.: 9.4 thresh= 0.179E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.310E-15 End of self-consistent calculation Convergence has been achieved Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Dielectric constant in cartesian axis ( 13.806427623 0.000000000 0.000000000 ) ( 0.000000000 13.806427623 0.000000000 ) ( 0.000000000 0.000000000 13.806427623 ) Effective charges (d Force / dE) in cartesian axis atom 1 Si Ex ( -0.07569 0.00000 0.00000 ) Ey ( 0.00000 -0.07569 0.00000 ) Ez ( 0.00000 0.00000 -0.07569 ) atom 2 Si Ex ( -0.07569 0.00000 0.00000 ) Ey ( 0.00000 -0.07569 0.00000 ) Ez ( 0.00000 0.00000 -0.07569 ) Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** omega( 1) = 0.097824 [THz] = 3.263084 [cm-1] omega( 2) = 0.097824 [THz] = 3.263084 [cm-1] omega( 3) = 0.097824 [THz] = 3.263084 [cm-1] omega( 4) = 15.294044 [THz] = 510.157782 [cm-1] omega( 5) = 15.294044 [THz] = 510.157782 [cm-1] omega( 6) = 15.294044 [THz] = 510.157782 [cm-1] ************************************************************************** Mode symmetry, O_h (m-3m) point group: omega( 1 - 3) = 3.3 [cm-1] --> T_1u G_15 G_4- I omega( 4 - 6) = 510.2 [cm-1] --> T_2g G_25' G_5+ R ************************************************************************** Called by init_run: Called by electrons: v_of_rho : 0.00s CPU Called by c_bands: init_us_2 : 0.03s CPU ( 160 calls, 0.000 s avg) Called by *egterg: Called by h_psi: add_vuspsi : 0.10s CPU ( 3536 calls, 0.000 s avg) General routines calbec : 0.24s CPU ( 7352 calls, 0.000 s avg) cft3s : 8.44s CPU ( 32269 calls, 0.000 s avg) davcio : 0.01s CPU ( 1582 calls, 0.000 s avg) Parallel routines PHONON : 11.09s CPU time, 11.44s wall time INITIALIZATION: phq_setup : 0.01s CPU phq_init : 0.02s CPU phq_init : 0.02s CPU init_vloc : 0.00s CPU init_us_1 : 0.02s CPU DIELECTRIC CONSTANT AND EFFECTIVE CHARGES: solve_e : 1.81s CPU dielec : 0.00s CPU zstar_eu : 0.19s CPU DYNAMICAL MATRIX: phqscf : 8.60s CPU dynmatrix : 0.00s CPU phqscf : 8.60s CPU solve_linter : 8.57s CPU ( 2 calls, 4.283 s avg) drhodv : 0.02s CPU ( 2 calls, 0.012 s avg) phqscf : 8.60s CPU solve_linter : 8.57s CPU ( 2 calls, 4.283 s avg) solve_linter : 8.57s CPU ( 2 calls, 4.283 s avg) dvqpsi_us : 0.36s CPU ( 120 calls, 0.003 s avg) ortho : 0.02s CPU ( 360 calls, 0.000 s avg) cgsolve : 7.89s CPU ( 360 calls, 0.022 s avg) incdrhoscf : 0.93s CPU ( 360 calls, 0.003 s avg) vpsifft : 0.54s CPU ( 240 calls, 0.002 s avg) dv_of_drho : 0.05s CPU ( 36 calls, 0.001 s avg) mix_pot : 0.02s CPU ( 12 calls, 0.002 s avg) psymdvscf : 0.43s CPU ( 10 calls, 0.043 s avg) dvqpsi_us : 0.36s CPU ( 120 calls, 0.003 s avg) dvqpsi_us_on : 0.01s CPU ( 120 calls, 0.000 s avg) cgsolve : 7.89s CPU ( 360 calls, 0.022 s avg) ch_psi : 7.80s CPU ( 3536 calls, 0.002 s avg) ch_psi : 7.80s CPU ( 3536 calls, 0.002 s avg) h_psiq : 7.47s CPU ( 3536 calls, 0.002 s avg) last : 0.30s CPU ( 3536 calls, 0.000 s avg) h_psiq : 7.47s CPU ( 3536 calls, 0.002 s avg) firstfft : 3.64s CPU ( 12893 calls, 0.000 s avg) secondfft : 3.30s CPU ( 12893 calls, 0.000 s avg) add_vuspsi : 0.10s CPU ( 3536 calls, 0.000 s avg) incdrhoscf : 0.93s CPU ( 360 calls, 0.003 s avg) General routines calbec : 0.24s CPU ( 7352 calls, 0.000 s avg) cft3s : 8.44s CPU ( 32269 calls, 0.000 s avg) davcio : 0.01s CPU ( 1582 calls, 0.000 s avg) write_rec : 0.07s CPU ( 14 calls, 0.005 s avg) PHonon/examples/Recover_example/reference/Cu.scf_pbe.out0000644000700200004540000003677212053145632022672 0ustar marsamoscm Program PWSCF v.4.1 starts on 10Nov2009 at 17:17:39 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors gamma-point specific algorithms are used Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Waiting for input... Subspace diagonalization in iterative solution of the eigenvalue problem: Too few procs for parallel algorithm: we need at least 4 procs per pool a serial algorithm will be used Planes per process (thick) : nr3 = 45 npp = 45 ncplane = 2025 Planes per process (smooth): nr3s= 18 npps= 18 ncplanes= 324 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 45 1159 25821 18 199 1837 73 411 bravais-lattice index = 2 lattice parameter (a_0) = 6.9000 a.u. unit-cell volume = 82.1273 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 11.00 number of Kohn-Sham states= 10 kinetic-energy cutoff = 30.0000 Ry charge density cutoff = 700.0000 Ry convergence threshold = 1.0E-09 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBX PBC (1434) celldm(1)= 6.900000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Cu read from file Cu.pbe-paw_kj.UPF Pseudo is Projector augmented-wave + core cor, Zval = 11.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Shape of augmentation charge: BESSEL Using radial grid of 1199 points, 6 beta functions with: l(1) = 2 l(2) = 2 l(3) = 0 l(4) = 0 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cu 11.00 63.54600 Cu( 1.00) 48 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 Cu tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 10 gaussian broad. (Ry)= 0.0100 ngauss = 1 cart. coord. in units 2pi/a_0 k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0625000 k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.1875000 k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.1875000 k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.1875000 k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.1875000 k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.3750000 k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.3750000 k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.1875000 k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0625000 k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.1875000 G cutoff = 844.1828 ( 25821 G-vectors) FFT grid: ( 45, 45, 45) G cutoff = 144.7170 ( 1837 G-vectors) smooth grid: ( 18, 18, 18) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 233, 10) NL pseudopotentials 0.06 Mb ( 233, 18) Each V/rho on FFT grid 1.39 Mb ( 91125) Each G-vector array 0.20 Mb ( 25821) G-vector shells 0.00 Mb ( 285) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.14 Mb ( 233, 40) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.00 Mb ( 18, 10) Arrays for rho mixing 11.12 Mb ( 91125, 8) Initial potential from superposition of free atoms starting charge 10.99972, renormalised to 11.00000 Starting wfc are 9 atomic + 1 random wfc Checking if some PAW data can be deallocated... total cpu time spent up to now is 3.02 secs per-process dynamical memory: 27.0 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 total cpu time spent up to now is 4.16 secs total energy = -213.07190384 Ry Harris-Foulkes estimate = -213.24109030 Ry estimated scf accuracy < 0.31666403 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-03, avg # of iterations = 3.0 total cpu time spent up to now is 5.24 secs total energy = -213.12755233 Ry Harris-Foulkes estimate = -213.34856877 Ry estimated scf accuracy < 0.85449469 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-03, avg # of iterations = 1.0 total cpu time spent up to now is 6.28 secs total energy = -213.18324844 Ry Harris-Foulkes estimate = -213.19414493 Ry estimated scf accuracy < 0.02713982 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-04, avg # of iterations = 3.0 total cpu time spent up to now is 7.40 secs total energy = -213.19509427 Ry Harris-Foulkes estimate = -213.20749675 Ry estimated scf accuracy < 0.05929288 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-04, avg # of iterations = 1.0 total cpu time spent up to now is 8.47 secs total energy = -213.19991419 Ry Harris-Foulkes estimate = -213.19968305 Ry estimated scf accuracy < 0.00142240 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-05, avg # of iterations = 3.0 total cpu time spent up to now is 9.63 secs total energy = -213.19982546 Ry Harris-Foulkes estimate = -213.20032508 Ry estimated scf accuracy < 0.00217680 Ry iteration # 7 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-05, avg # of iterations = 1.5 total cpu time spent up to now is 10.75 secs total energy = -213.20020928 Ry Harris-Foulkes estimate = -213.20027113 Ry estimated scf accuracy < 0.00105076 Ry iteration # 8 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.55E-06, avg # of iterations = 1.0 total cpu time spent up to now is 11.89 secs total energy = -213.20020537 Ry Harris-Foulkes estimate = -213.20023866 Ry estimated scf accuracy < 0.00072370 Ry iteration # 9 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.58E-06, avg # of iterations = 1.0 total cpu time spent up to now is 13.07 secs total energy = -213.20006860 Ry Harris-Foulkes estimate = -213.20021264 Ry estimated scf accuracy < 0.00058095 Ry iteration # 10 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-06, avg # of iterations = 1.0 total cpu time spent up to now is 14.25 secs total energy = -213.20013378 Ry Harris-Foulkes estimate = -213.20013552 Ry estimated scf accuracy < 0.00000827 Ry iteration # 11 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.52E-08, avg # of iterations = 3.0 total cpu time spent up to now is 15.49 secs total energy = -213.20013773 Ry Harris-Foulkes estimate = -213.20013833 Ry estimated scf accuracy < 0.00000227 Ry iteration # 12 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-08, avg # of iterations = 1.2 total cpu time spent up to now is 16.67 secs total energy = -213.20013799 Ry Harris-Foulkes estimate = -213.20013797 Ry estimated scf accuracy < 0.00000031 Ry iteration # 13 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-09, avg # of iterations = 1.0 total cpu time spent up to now is 17.85 secs total energy = -213.20013801 Ry Harris-Foulkes estimate = -213.20013803 Ry estimated scf accuracy < 0.00000049 Ry iteration # 14 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-09, avg # of iterations = 1.7 total cpu time spent up to now is 19.03 secs total energy = -213.20013808 Ry Harris-Foulkes estimate = -213.20013808 Ry estimated scf accuracy < 0.00000003 Ry iteration # 15 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-10, avg # of iterations = 2.0 total cpu time spent up to now is 20.25 secs total energy = -213.20013808 Ry Harris-Foulkes estimate = -213.20013810 Ry estimated scf accuracy < 0.00000016 Ry iteration # 16 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-10, avg # of iterations = 1.0 total cpu time spent up to now is 21.43 secs total energy = -213.20013807 Ry Harris-Foulkes estimate = -213.20013809 Ry estimated scf accuracy < 0.00000007 Ry iteration # 17 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-10, avg # of iterations = 1.7 total cpu time spent up to now is 22.43 secs End of self-consistent calculation k =-0.1250 0.1250 0.1250 ( 232 PWs) bands (ev): 6.2863 11.9339 12.1262 12.1263 12.7975 12.7982 34.3367 39.1703 39.3025 39.3026 k =-0.3750 0.3750-0.1250 ( 223 PWs) bands (ev): 8.8898 11.6660 12.0807 12.3067 12.7743 13.4616 26.1039 31.5675 39.0864 39.3212 k = 0.3750-0.3750 0.6250 ( 233 PWs) bands (ev): 10.3025 11.8158 12.1837 12.3551 13.3876 15.0807 19.3766 32.7507 34.3624 36.2410 k = 0.1250-0.1250 0.3750 ( 228 PWs) bands (ev): 7.6808 11.6360 12.2392 12.3465 12.7126 13.0208 30.2044 34.6733 36.6897 38.7710 k =-0.1250 0.6250 0.1250 ( 226 PWs) bands (ev): 9.7852 11.1804 12.2110 12.7624 13.3046 13.5633 27.0522 30.4200 30.9706 35.1861 k = 0.6250-0.1250 0.8750 ( 227 PWs) bands (ev): 10.9355 11.1871 11.9371 12.8529 13.4025 18.2982 21.3887 24.8574 27.0722 39.0243 k = 0.3750 0.1250 0.6250 ( 230 PWs) bands (ev): 10.4599 11.4775 11.7774 12.5620 13.1551 14.8063 23.0590 28.5936 31.5998 39.3530 k =-0.1250-0.8750 0.1250 ( 228 PWs) bands (ev): 10.4358 10.8614 12.9025 13.1650 13.4572 16.2551 23.8403 25.2562 28.8556 34.6223 k =-0.3750 0.3750 0.3750 ( 232 PWs) bands (ev): 9.5749 12.0703 12.0707 12.4028 13.2208 13.2211 21.8656 37.2262 37.2262 37.4306 k = 0.3750-0.3750 1.1250 ( 230 PWs) bands (ev): 10.9171 11.4100 11.8900 12.5565 13.1998 17.0794 20.2250 26.0860 32.7242 35.9660 the Fermi energy is 14.8686 ev ! total energy = -213.20013808 Ry Harris-Foulkes estimate = -213.20013808 Ry estimated scf accuracy < 3.6E-10 Ry total all-electron energy = -3309.957156 Ry The total energy is the sum of the following terms: one-electron contribution = -31.86170364 Ry hartree contribution = 15.00696295 Ry xc contribution = -19.53713982 Ry ewald contribution = -80.40120449 Ry one-center paw contrib. = -96.40689343 Ry smearing contrib. (-TS) = -0.00015966 Ry convergence has been achieved in 17 iterations PWSCF : 22.43s CPU time, 22.78s wall time This run was terminated on: 17:18: 2 10Nov2009 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Writing output data file Cu.save init_run : 2.39s CPU electrons : 19.41s CPU Called by init_run: wfcinit : 0.07s CPU potinit : 0.54s CPU Called by electrons: c_bands : 2.89s CPU ( 17 calls, 0.170 s avg) sum_band : 3.18s CPU ( 17 calls, 0.187 s avg) v_of_rho : 2.40s CPU ( 18 calls, 0.134 s avg) newd : 2.25s CPU ( 18 calls, 0.125 s avg) mix_rho : 1.99s CPU ( 17 calls, 0.117 s avg) Called by c_bands: init_us_2 : 0.06s CPU ( 350 calls, 0.000 s avg) cegterg : 2.76s CPU ( 170 calls, 0.016 s avg) Called by *egterg: h_psi : 2.44s CPU ( 497 calls, 0.005 s avg) s_psi : 0.03s CPU ( 497 calls, 0.000 s avg) g_psi : 0.02s CPU ( 317 calls, 0.000 s avg) cdiaghg : 0.18s CPU ( 487 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.03s CPU ( 497 calls, 0.000 s avg) General routines calbec : 0.04s CPU ( 667 calls, 0.000 s avg) cft3s : 3.38s CPU ( 10038 calls, 0.000 s avg) interpolate : 0.23s CPU ( 35 calls, 0.006 s avg) davcio : 0.00s CPU ( 520 calls, 0.000 s avg) Parallel routines PAW routines PAW_pot : 7.00s CPU ( 18 calls, 0.389 s avg) PAW_ddot : 1.77s CPU ( 481 calls, 0.004 s avg) PAW_symme : 0.02s CPU ( 18 calls, 0.001 s avg) PHonon/examples/Recover_example/reference/ni.phX.out20000644000700200004540000003765412053145632022151 0ustar marsamoscm Program PHONON v.4.1 starts on 10Nov2009 at 17:17:22 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials file Ni.pbe-nd-rrkjus.UPF: wavefunction(s) 4S renormalized Planes per process (thick) : nr3 = 27 npp = 27 ncplane = 729 Planes per process (smooth): nr3s= 15 npps= 15 ncplanes= 225 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 27 451 6423 15 163 1411 85 531 Check: negative/imaginary core charge= -0.000020 0.000000 1 / 1 q-points for this run, from 1 to 1: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 1.000000000 Calculation of q = 0.0000000 0.0000000 1.0000000 Restart in Phonon calculation bravais-lattice index = 2 lattice parameter (a_0) = 6.6500 a.u. unit-cell volume = 73.5199 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 27.0000 Ry charge density cut-off = 300.0000 Ry convergence threshold = 1.0E-14 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PW PBE PBE (1434) celldm(1)= 6.65000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Ni 58.6934 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 1.0000000 ) 17 Sym.Ops. (with q -> -q+G ) G cutoff = 336.0507 ( 6423 G-vectors) FFT grid: ( 27, 27, 27) G cutoff = 120.9783 ( 1411 G-vectors) smooth grid: ( 15, 15, 15) number of k points= 80 gaussian broad. (Ry)= 0.0200 ngauss = 1 cart. coord. in units 2pi/a_0 k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500 k( 2) = ( -0.1250000 0.1250000 1.1250000), wk = 0.0000000 k( 3) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0312500 k( 4) = ( -0.3750000 0.3750000 0.8750000), wk = 0.0000000 k( 5) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0312500 k( 6) = ( 0.3750000 -0.3750000 1.6250000), wk = 0.0000000 k( 7) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0312500 k( 8) = ( 0.1250000 -0.1250000 1.3750000), wk = 0.0000000 k( 9) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0625000 k( 10) = ( -0.1250000 0.6250000 1.1250000), wk = 0.0000000 k( 11) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0625000 k( 12) = ( 0.6250000 -0.1250000 1.8750000), wk = 0.0000000 k( 13) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0625000 k( 14) = ( 0.3750000 0.1250000 1.6250000), wk = 0.0000000 k( 15) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0625000 k( 16) = ( -0.1250000 -0.8750000 1.1250000), wk = 0.0000000 k( 17) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500 k( 18) = ( -0.3750000 0.3750000 1.3750000), wk = 0.0000000 k( 19) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0312500 k( 20) = ( 0.3750000 -0.3750000 2.1250000), wk = 0.0000000 k( 21) = ( 0.3750000 -0.1250000 -0.3750000), wk = 0.0625000 k( 22) = ( 0.3750000 -0.1250000 0.6250000), wk = 0.0000000 k( 23) = ( -0.3750000 0.6250000 0.3750000), wk = 0.0625000 k( 24) = ( -0.3750000 0.6250000 1.3750000), wk = 0.0000000 k( 25) = ( -0.1250000 0.3750000 0.1250000), wk = 0.0625000 k( 26) = ( -0.1250000 0.3750000 1.1250000), wk = 0.0000000 k( 27) = ( 0.1250000 -0.1250000 0.6250000), wk = 0.0312500 k( 28) = ( 0.1250000 -0.1250000 1.6250000), wk = 0.0000000 k( 29) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0625000 k( 30) = ( -0.1250000 0.8750000 1.6250000), wk = 0.0000000 k( 31) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.0625000 k( 32) = ( 0.8750000 0.6250000 0.8750000), wk = 0.0000000 k( 33) = ( 0.1250000 0.6250000 0.3750000), wk = 0.0625000 k( 34) = ( 0.1250000 0.6250000 1.3750000), wk = 0.0000000 k( 35) = ( 0.6250000 0.3750000 0.1250000), wk = 0.0625000 k( 36) = ( 0.6250000 0.3750000 1.1250000), wk = 0.0000000 k( 37) = ( 0.1250000 -0.1250000 -0.8750000), wk = 0.0312500 k( 38) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0000000 k( 39) = ( -0.3750000 1.1250000 0.3750000), wk = 0.0625000 k( 40) = ( -0.3750000 1.1250000 1.3750000), wk = 0.0000000 k( 41) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500 k( 42) = ( -0.1250000 0.1250000 1.1250000), wk = 0.0000000 k( 43) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0312500 k( 44) = ( -0.3750000 0.3750000 0.8750000), wk = 0.0000000 k( 45) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0312500 k( 46) = ( 0.3750000 -0.3750000 1.6250000), wk = 0.0000000 k( 47) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0312500 k( 48) = ( 0.1250000 -0.1250000 1.3750000), wk = 0.0000000 k( 49) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0625000 k( 50) = ( -0.1250000 0.6250000 1.1250000), wk = 0.0000000 k( 51) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0625000 k( 52) = ( 0.6250000 -0.1250000 1.8750000), wk = 0.0000000 k( 53) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0625000 k( 54) = ( 0.3750000 0.1250000 1.6250000), wk = 0.0000000 k( 55) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0625000 k( 56) = ( -0.1250000 -0.8750000 1.1250000), wk = 0.0000000 k( 57) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500 k( 58) = ( -0.3750000 0.3750000 1.3750000), wk = 0.0000000 k( 59) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0312500 k( 60) = ( 0.3750000 -0.3750000 2.1250000), wk = 0.0000000 k( 61) = ( 0.3750000 -0.1250000 -0.3750000), wk = 0.0625000 k( 62) = ( 0.3750000 -0.1250000 0.6250000), wk = 0.0000000 k( 63) = ( -0.3750000 0.6250000 0.3750000), wk = 0.0625000 k( 64) = ( -0.3750000 0.6250000 1.3750000), wk = 0.0000000 k( 65) = ( -0.1250000 0.3750000 0.1250000), wk = 0.0625000 k( 66) = ( -0.1250000 0.3750000 1.1250000), wk = 0.0000000 k( 67) = ( 0.1250000 -0.1250000 0.6250000), wk = 0.0312500 k( 68) = ( 0.1250000 -0.1250000 1.6250000), wk = 0.0000000 k( 69) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0625000 k( 70) = ( -0.1250000 0.8750000 1.6250000), wk = 0.0000000 k( 71) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.0625000 k( 72) = ( 0.8750000 0.6250000 0.8750000), wk = 0.0000000 k( 73) = ( 0.1250000 0.6250000 0.3750000), wk = 0.0625000 k( 74) = ( 0.1250000 0.6250000 1.3750000), wk = 0.0000000 k( 75) = ( 0.6250000 0.3750000 0.1250000), wk = 0.0625000 k( 76) = ( 0.6250000 0.3750000 1.1250000), wk = 0.0000000 k( 77) = ( 0.1250000 -0.1250000 -0.8750000), wk = 0.0312500 k( 78) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0000000 k( 79) = ( -0.3750000 1.1250000 0.3750000), wk = 0.0625000 k( 80) = ( -0.3750000 1.1250000 1.3750000), wk = 0.0000000 PseudoPot. # 1 for Ni read from file Ni.pbe-nd-rrkjus.UPF Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1203 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients Atomic displacements: There are 2 irreducible representations Representation 1 1 modes -A_2u X_4' M_4' To be done Representation 2 2 modes -E_u X_5' M_5' To be done PHONON : 3.14s CPU time, 3.22s wall time Representation # 1 mode # 1 Self-consistent Calculation iter # 2 total cpu time : 3.8 secs av.it.: 6.7 thresh= 0.217E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.270E-03 iter # 3 total cpu time : 4.5 secs av.it.: 6.2 thresh= 0.164E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.349E-07 iter # 4 total cpu time : 5.2 secs av.it.: 6.6 thresh= 0.187E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.317E-09 iter # 5 total cpu time : 5.9 secs av.it.: 5.7 thresh= 0.178E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.103E-10 iter # 6 total cpu time : 6.5 secs av.it.: 6.2 thresh= 0.321E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.583E-13 iter # 7 total cpu time : 7.2 secs av.it.: 6.5 thresh= 0.241E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.111E-14 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 8.5 secs av.it.: 4.4 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.142E-04 iter # 2 total cpu time : 9.9 secs av.it.: 7.5 thresh= 0.377E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.541E-06 iter # 3 total cpu time : 11.3 secs av.it.: 7.3 thresh= 0.735E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.321E-08 iter # 4 total cpu time : 12.6 secs av.it.: 6.8 thresh= 0.567E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.574E-11 iter # 5 total cpu time : 14.0 secs av.it.: 6.9 thresh= 0.240E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.147E-12 iter # 6 total cpu time : 15.3 secs av.it.: 7.2 thresh= 0.383E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.864E-14 End of self-consistent calculation Convergence has been achieved Number of q in the star = 3 List of q in the star: 1 0.000000000 0.000000000 1.000000000 2 0.000000000 1.000000000 0.000000000 3 1.000000000 0.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 1.000000000 ) ************************************************************************** omega( 1) = 6.617207 [THz] = 220.727744 [cm-1] omega( 2) = 6.617207 [THz] = 220.727744 [cm-1] omega( 3) = 8.933039 [THz] = 297.976093 [cm-1] ************************************************************************** Mode symmetry, D_4h(4/mmm) point group: omega( 1 - 2) = 220.7 [cm-1] --> E_u X_5' M_5' omega( 3 - 3) = 298.0 [cm-1] --> A_2u X_4' M_4' ************************************************************************** Called by init_run: Called by electrons: v_of_rho : 0.06s CPU newd : 0.03s CPU Called by c_bands: init_us_2 : 0.08s CPU ( 600 calls, 0.000 s avg) Called by *egterg: s_psi : 0.46s CPU ( 12164 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.21s CPU ( 5722 calls, 0.000 s avg) General routines calbec : 0.53s CPU ( 13524 calls, 0.000 s avg) cft3s : 5.93s CPU ( 71293 calls, 0.000 s avg) interpolate : 0.00s CPU ( 2 calls, 0.002 s avg) davcio : 0.01s CPU ( 3350 calls, 0.000 s avg) Parallel routines PHONON : 15.48s CPU time, 17.27s wall time INITIALIZATION: phq_setup : 0.30s CPU phq_init : 0.46s CPU phq_init : 0.46s CPU set_drhoc : 0.31s CPU init_vloc : 0.00s CPU init_us_1 : 1.12s CPU newd : 0.03s CPU DYNAMICAL MATRIX: phqscf : 12.34s CPU dynmatrix : 0.00s CPU phqscf : 12.34s CPU solve_linter : 12.26s CPU ( 2 calls, 6.130 s avg) drhodv : 0.07s CPU ( 2 calls, 0.035 s avg) phqscf : 12.34s CPU solve_linter : 12.26s CPU ( 2 calls, 6.130 s avg) solve_linter : 12.26s CPU ( 2 calls, 6.130 s avg) dvqpsi_us : 0.20s CPU ( 80 calls, 0.002 s avg) ortho : 0.16s CPU ( 720 calls, 0.000 s avg) cgsolve : 6.79s CPU ( 720 calls, 0.009 s avg) incdrhoscf : 0.77s CPU ( 720 calls, 0.001 s avg) addusddens : 0.81s CPU ( 12 calls, 0.067 s avg) vpsifft : 0.59s CPU ( 640 calls, 0.001 s avg) dv_of_drho : 0.82s CPU ( 18 calls, 0.046 s avg) mix_pot : 0.09s CPU ( 12 calls, 0.007 s avg) psymdvscf : 0.51s CPU ( 12 calls, 0.042 s avg) newdq : 1.09s CPU ( 12 calls, 0.091 s avg) adddvscf : 0.06s CPU ( 640 calls, 0.000 s avg) drhodvus : 0.00s CPU ( 2 calls, 0.000 s avg) dvqpsi_us : 0.20s CPU ( 80 calls, 0.002 s avg) dvqpsi_us_on : 0.06s CPU ( 80 calls, 0.001 s avg) cgsolve : 6.79s CPU ( 720 calls, 0.009 s avg) ch_psi : 6.68s CPU ( 5722 calls, 0.001 s avg) ch_psi : 6.68s CPU ( 5722 calls, 0.001 s avg) h_psiq : 5.99s CPU ( 5722 calls, 0.001 s avg) last : 0.64s CPU ( 5722 calls, 0.000 s avg) h_psiq : 5.99s CPU ( 5722 calls, 0.001 s avg) firstfft : 2.98s CPU ( 27186 calls, 0.000 s avg) secondfft : 2.07s CPU ( 27186 calls, 0.000 s avg) add_vuspsi : 0.21s CPU ( 5722 calls, 0.000 s avg) incdrhoscf : 0.77s CPU ( 720 calls, 0.001 s avg) addusdbec : 0.05s CPU ( 720 calls, 0.000 s avg) drhodvus : 0.00s CPU ( 2 calls, 0.000 s avg) General routines calbec : 0.53s CPU ( 13524 calls, 0.000 s avg) cft3s : 5.93s CPU ( 71293 calls, 0.000 s avg) cinterpolate : 0.10s CPU ( 74 calls, 0.001 s avg) davcio : 0.01s CPU ( 3350 calls, 0.000 s avg) write_rec : 0.05s CPU ( 14 calls, 0.003 s avg) PHonon/examples/Recover_example/reference/si.phG.out10000644000700200004540000001455612053145632022130 0ustar marsamoscm Program PHONON v.4.1 starts on 10Nov2009 at 17:16:52 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 253 2733 20 253 2733 85 531 Calculation of q = 0.0000000 0.0000000 0.0000000 bravais-lattice index = 2 lattice parameter (a_0) = 10.2000 a.u. unit-cell volume = 265.3020 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 kinetic-energy cut-off = 18.0000 Ry charge density cut-off = 72.0000 Ry convergence threshold = 1.0E-14 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.20000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Si 28.0800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 Si 28.0800 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 49 Sym.Ops. (with q -> -q+G ) G cutoff = 189.7462 ( 2733 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 10 cart. coord. in units 2pi/a_0 k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0625000 k( 2) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1875000 k( 3) = ( 0.1250000 0.1250000 0.6250000), wk = 0.1875000 k( 4) = ( 0.1250000 0.1250000 0.8750000), wk = 0.1875000 k( 5) = ( 0.1250000 0.3750000 0.3750000), wk = 0.1875000 k( 6) = ( 0.1250000 0.3750000 0.6250000), wk = 0.3750000 k( 7) = ( 0.1250000 0.3750000 0.8750000), wk = 0.3750000 k( 8) = ( 0.1250000 0.6250000 0.6250000), wk = 0.1875000 k( 9) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0625000 k( 10) = ( 0.3750000 0.3750000 0.6250000), wk = 0.1875000 PseudoPot. # 1 for Si read from file Si.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 431 points, 2 beta functions with: l(1) = 0 l(2) = 1 Electric field: Dielectric constant Born effective charges as d Force / d E Atomic displacements: There are 2 irreducible representations Representation 1 3 modes -T_1u G_15 G_4- To be done Representation 2 3 modes -T_2g G_25' G_5+ To be done Alpha used in Ewald sum = 0.7000 PHONON : 0.50s CPU time, 0.50s wall time Electric Fields Calculation iter # 1 total cpu time : 2.4 secs av.it.: 5.5 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.888E-06 iter # 2 total cpu time : 3.4 secs av.it.: 9.3 thresh= 0.942E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.337E-07 iter # 3 total cpu time : 4.3 secs av.it.: 9.2 thresh= 0.183E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.354E-09 Maximum CPU time exceeded max_seconds = 3.00 elapsed seconds = 3.87 PHONON : 4.26s CPU time, 4.32s wall time INITIALIZATION: phq_setup : 0.01s CPU phq_init : 0.03s CPU phq_init : 0.03s CPU init_vloc : 0.00s CPU init_us_1 : 0.02s CPU DIELECTRIC CONSTANT AND EFFECTIVE CHARGES: solve_e : 3.76s CPU DYNAMICAL MATRIX: dynmat0 : 0.01s CPU dynmat0 : 0.01s CPU dynmat_us : 0.01s CPU d2ionq : 0.00s CPU dynmat_us : 0.01s CPU ortho : 0.01s CPU ( 120 calls, 0.000 s avg) cgsolve : 3.21s CPU ( 120 calls, 0.027 s avg) incdrhoscf : 0.22s CPU ( 90 calls, 0.002 s avg) dv_of_drho : 0.01s CPU ( 9 calls, 0.001 s avg) mix_pot : 0.01s CPU ( 3 calls, 0.003 s avg) cgsolve : 3.21s CPU ( 120 calls, 0.027 s avg) ch_psi : 3.17s CPU ( 1481 calls, 0.002 s avg) ch_psi : 3.17s CPU ( 1481 calls, 0.002 s avg) h_psiq : 3.02s CPU ( 1481 calls, 0.002 s avg) last : 0.13s CPU ( 1481 calls, 0.000 s avg) h_psiq : 3.02s CPU ( 1481 calls, 0.002 s avg) firstfft : 1.45s CPU ( 5241 calls, 0.000 s avg) secondfft : 1.36s CPU ( 5241 calls, 0.000 s avg) add_vuspsi : 0.03s CPU ( 1481 calls, 0.000 s avg) incdrhoscf : 0.22s CPU ( 90 calls, 0.002 s avg) General routines calbec : 0.10s CPU ( 3092 calls, 0.000 s avg) cft3s : 3.03s CPU ( 11713 calls, 0.000 s avg) davcio : 0.00s CPU ( 306 calls, 0.000 s avg) write_rec : 0.01s CPU ( 3 calls, 0.005 s avg) PHonon/examples/Recover_example/reference/Au.phX_rel.out20000644000700200004540000003143112053145632022735 0ustar marsamoscm Program PHONON v.4.2 starts on 23May2010 at 14:40:50 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials file Au.rel-pz-paw_kj.UPF: wavefunction(s) 6S 6P 6P 5D renormalized Planes per process (thick) : nr3 = 36 npp = 36 ncplane = 1296 Planes per process (smooth): nr3s= 24 npps= 24 ncplanes= 576 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 36 817 15185 24 283 3143 121 893 1 / 1 q-points for this run, from 1 to 1: N xq(1) xq(2) xq(3) 1 1.000000000 0.000000000 0.000000000 Calculation of q = 1.0000000 0.0000000 0.0000000 Restart in Phonon calculation bravais-lattice index = 2 lattice parameter (a_0) = 7.6660 a.u. unit-cell volume = 112.6280 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 35.0000 Ry charge density cut-off = 400.0000 Ry convergence threshold = 1.0E-14 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) EXX-fraction = 0.00 Non magnetic calculation with spin-orbit celldm(1)= 7.66600 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Au 196.9666 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 1.0000000 0.0000000 0.0000000 ) 17 Sym.Ops. (with q -> -q+G ) G cutoff = 595.4398 ( 15185 G-vectors) FFT grid: ( 36, 36, 36) G cutoff = 208.4039 ( 3143 G-vectors) smooth grid: ( 24, 24, 24) number of k points= 40 gaussian broad. (Ry)= 0.0400 ngauss = 1 cart. coord. in units 2pi/a_0 k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500 k( 2) = ( 0.8750000 0.1250000 0.1250000), wk = 0.0000000 k( 3) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0625000 k( 4) = ( 0.6250000 0.3750000 -0.1250000), wk = 0.0000000 k( 5) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0625000 k( 6) = ( 1.3750000 -0.3750000 0.6250000), wk = 0.0000000 k( 7) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0625000 k( 8) = ( 1.1250000 -0.1250000 0.3750000), wk = 0.0000000 k( 9) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0625000 k( 10) = ( 0.8750000 0.6250000 0.1250000), wk = 0.0000000 k( 11) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0625000 k( 12) = ( 1.6250000 -0.1250000 0.8750000), wk = 0.0000000 k( 13) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0625000 k( 14) = ( 1.3750000 0.1250000 0.6250000), wk = 0.0000000 k( 15) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0625000 k( 16) = ( 0.8750000 -0.8750000 0.1250000), wk = 0.0000000 k( 17) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500 k( 18) = ( 0.6250000 0.3750000 0.3750000), wk = 0.0000000 k( 19) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0625000 k( 20) = ( 1.3750000 -0.3750000 1.1250000), wk = 0.0000000 k( 21) = ( -0.1250000 -0.3750000 0.3750000), wk = 0.0312500 k( 22) = ( 0.8750000 -0.3750000 0.3750000), wk = 0.0000000 k( 23) = ( 0.6250000 0.3750000 -0.3750000), wk = 0.0312500 k( 24) = ( 1.6250000 0.3750000 -0.3750000), wk = 0.0000000 k( 25) = ( 0.3750000 0.1250000 -0.1250000), wk = 0.0312500 k( 26) = ( 1.3750000 0.1250000 -0.1250000), wk = 0.0000000 k( 27) = ( 0.6250000 0.1250000 -0.1250000), wk = 0.0312500 k( 28) = ( 1.6250000 0.1250000 -0.1250000), wk = 0.0000000 k( 29) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0625000 k( 30) = ( 0.8750000 0.8750000 0.6250000), wk = 0.0000000 k( 31) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.0625000 k( 32) = ( 1.8750000 0.6250000 -0.1250000), wk = 0.0000000 k( 33) = ( 0.1250000 0.6250000 0.3750000), wk = 0.0625000 k( 34) = ( 1.1250000 0.6250000 0.3750000), wk = 0.0000000 k( 35) = ( 0.6250000 0.3750000 0.1250000), wk = 0.0625000 k( 36) = ( 1.6250000 0.3750000 0.1250000), wk = 0.0000000 k( 37) = ( -0.8750000 0.1250000 -0.1250000), wk = 0.0312500 k( 38) = ( 0.1250000 0.1250000 -0.1250000), wk = 0.0000000 k( 39) = ( 1.1250000 0.3750000 -0.3750000), wk = 0.0312500 k( 40) = ( 2.1250000 0.3750000 -0.3750000), wk = 0.0000000 PseudoPot. # 1 for Au read from file Au.rel-pz-paw_kj.UPF Pseudo is Projector augmented-wave + core cor, Zval = 11.0 Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution) Shape of augmentation charge: PSQ Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients Atomic displacements: There are 2 irreducible representations Representation 1 2 modes -E_u X_5' M_5' To be done Representation 2 1 modes -A_2u X_4' M_4' To be done PHONON : 18.59s CPU time, 18.67s WALL time Representation # 1 modes # 1 2 Self-consistent Calculation iter # 2 total cpu time : 35.9 secs av.it.: 10.3 thresh= 0.225E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.402E-06 iter # 3 total cpu time : 52.9 secs av.it.: 10.1 thresh= 0.634E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.311E-09 iter # 4 total cpu time : 70.2 secs av.it.: 10.3 thresh= 0.176E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.140E-11 iter # 5 total cpu time : 86.9 secs av.it.: 9.8 thresh= 0.118E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.217E-13 iter # 6 total cpu time : 103.1 secs av.it.: 9.2 thresh= 0.147E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.206E-15 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 111.5 secs av.it.: 6.9 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.237E-03 iter # 2 total cpu time : 119.8 secs av.it.: 9.2 thresh= 0.154E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.183E-03 iter # 3 total cpu time : 127.7 secs av.it.: 8.6 thresh= 0.135E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.338E-08 iter # 4 total cpu time : 136.1 secs av.it.: 9.3 thresh= 0.582E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.156E-09 iter # 5 total cpu time : 144.2 secs av.it.: 9.1 thresh= 0.125E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.538E-12 iter # 6 total cpu time : 152.5 secs av.it.: 9.2 thresh= 0.733E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.169E-14 End of self-consistent calculation Convergence has been achieved Number of q in the star = 3 List of q in the star: 1 1.000000000 0.000000000 0.000000000 2 0.000000000 0.000000000 1.000000000 3 0.000000000 1.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 1.000000000 0.000000000 0.000000000 ) ************************************************************************** omega( 1) = 2.573768 [THz] = 85.852246 [cm-1] omega( 2) = 2.573768 [THz] = 85.852246 [cm-1] omega( 3) = 4.650730 [THz] = 155.132693 [cm-1] ************************************************************************** Mode symmetry, D_4h(4/mmm) point group: omega( 1 - 2) = 85.9 [cm-1] --> E_u X_5' M_5' omega( 3 - 3) = 155.1 [cm-1] --> A_2u X_4' M_4' ************************************************************************** PHONON : 2m31.45s CPU time, 2m32.89s WALL time INITIALIZATION: phq_setup : 0.03s CPU 0.03s WALL ( 1 calls) phq_init : 13.48s CPU 13.52s WALL ( 1 calls) phq_init : 13.48s CPU 13.52s WALL ( 1 calls) set_drhoc : 0.82s CPU 0.82s WALL ( 1 calls) init_vloc : 0.01s CPU 0.00s WALL ( 1 calls) init_us_1 : 2.42s CPU 2.43s WALL ( 1 calls) newd : 0.26s CPU 0.27s WALL ( 1 calls) drho : 12.18s CPU 12.22s WALL ( 1 calls) DYNAMICAL MATRIX: phqscf : 132.85s CPU 134.20s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 132.85s CPU 134.20s WALL ( 1 calls) solve_linter : 131.92s CPU 133.23s WALL ( 2 calls) drhodv : 0.92s CPU 0.95s WALL ( 2 calls) phqscf : 132.85s CPU 134.20s WALL ( 1 calls) solve_linter : 131.92s CPU 133.23s WALL ( 2 calls) solve_linter : 131.92s CPU 133.23s WALL ( 2 calls) dvqpsi_us : 1.26s CPU 1.28s WALL ( 20 calls) ortho : 1.71s CPU 1.73s WALL ( 320 calls) cgsolve : 92.47s CPU 92.98s WALL ( 320 calls) incdrhoscf : 7.69s CPU 7.74s WALL ( 320 calls) addusddens : 6.90s CPU 7.01s WALL ( 13 calls) vpsifft : 6.70s CPU 6.73s WALL ( 300 calls) dv_of_drho : 0.20s CPU 0.20s WALL ( 16 calls) mix_pot : 0.10s CPU 0.23s WALL ( 11 calls) psymdvscf : 0.56s CPU 0.58s WALL ( 11 calls) newdq : 7.77s CPU 7.83s WALL ( 11 calls) adddvscf : 0.99s CPU 0.99s WALL ( 300 calls) drhodvus : 0.00s CPU 0.00s WALL ( 2 calls) dvqpsi_us : 1.26s CPU 1.28s WALL ( 20 calls) dvqpsi_us_on : 0.44s CPU 0.44s WALL ( 20 calls) cgsolve : 92.47s CPU 92.98s WALL ( 320 calls) ch_psi : 91.35s CPU 91.85s WALL ( 3774 calls) ch_psi : 91.35s CPU 91.85s WALL ( 3774 calls) h_psiq : 81.31s CPU 81.72s WALL ( 3774 calls) last : 9.87s CPU 9.95s WALL ( 3774 calls) h_psiq : 81.31s CPU 81.72s WALL ( 3774 calls) firstfft : 36.98s CPU 37.11s WALL ( 36566 calls) secondfft : 30.65s CPU 30.86s WALL ( 36566 calls) add_vuspsi : 3.85s CPU 3.83s WALL ( 3774 calls) incdrhoscf : 7.69s CPU 7.74s WALL ( 320 calls) drhodvus : 0.00s CPU 0.00s WALL ( 2 calls) General routines calbec : 8.41s CPU 8.36s WALL ( 8648 calls) cft3s : 74.04s CPU 74.36s WALL ( 178794 calls) cinterpolate : 0.12s CPU 0.12s WALL ( 37 calls) davcio : 0.02s CPU 0.46s WALL ( 1639 calls) write_rec : 0.05s CPU 0.11s WALL ( 13 calls) PHonon/examples/Recover_example/reference/ni.scf.out0000644000700200004540000004046712053145632022077 0ustar marsamoscm Program PWSCF v.4.1 starts on 10Nov2009 at 17:17: 8 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors gamma-point specific algorithms are used Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Waiting for input... file Ni.pbe-nd-rrkjus.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: Too few procs for parallel algorithm: we need at least 4 procs per pool a serial algorithm will be used Planes per process (thick) : nr3 = 27 npp = 27 ncplane = 729 Planes per process (smooth): nr3s= 15 npps= 15 ncplanes= 225 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 27 451 6423 15 163 1411 61 331 bravais-lattice index = 2 lattice parameter (a_0) = 6.6500 a.u. unit-cell volume = 73.5199 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 10.00 number of Kohn-Sham states= 9 kinetic-energy cutoff = 27.0000 Ry charge density cutoff = 300.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBE PBE (1434) celldm(1)= 6.650000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Ni read from file Ni.pbe-nd-rrkjus.UPF Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1203 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ni 10.00 58.69340 Ni( 1.00) Starting magnetic structure atomic species magnetization Ni 0.500 48 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 20 gaussian broad. (Ry)= 0.0200 ngauss = 1 cart. coord. in units 2pi/a_0 k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500 k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0937500 k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0937500 k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0937500 k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0937500 k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.1875000 k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.1875000 k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0937500 k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500 k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0937500 k( 11) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500 k( 12) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0937500 k( 13) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0937500 k( 14) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0937500 k( 15) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0937500 k( 16) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.1875000 k( 17) = ( 0.3750000 0.1250000 0.6250000), wk = 0.1875000 k( 18) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0937500 k( 19) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500 k( 20) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0937500 G cutoff = 336.0507 ( 6423 G-vectors) FFT grid: ( 27, 27, 27) G cutoff = 120.9783 ( 1411 G-vectors) smooth grid: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 179, 9) NL pseudopotentials 0.05 Mb ( 179, 18) Each V/rho on FFT grid 0.60 Mb ( 19683, 2) Each G-vector array 0.05 Mb ( 6423) G-vector shells 0.00 Mb ( 115) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.10 Mb ( 179, 36) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.00 Mb ( 18, 9) Arrays for rho mixing 2.40 Mb ( 19683, 8) Check: negative/imaginary core charge= -0.000020 0.000000 Initial potential from superposition of free atoms starting charge 9.99954, renormalised to 10.00000 Starting wfc are 6 atomic + 3 random wfc total cpu time spent up to now is 1.36 secs per-process dynamical memory: 12.3 Mb Self-consistent Calculation iteration # 1 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 total cpu time spent up to now is 1.74 secs total energy = -85.61968205 Ry Harris-Foulkes estimate = -85.78368969 Ry estimated scf accuracy < 0.59984283 Ry total magnetization = 1.62 Bohr mag/cell absolute magnetization = 1.64 Bohr mag/cell iteration # 2 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 2.0 total cpu time spent up to now is 2.07 secs total energy = -85.74805898 Ry Harris-Foulkes estimate = -86.04376248 Ry estimated scf accuracy < 0.80865830 Ry total magnetization = 0.69 Bohr mag/cell absolute magnetization = 0.75 Bohr mag/cell iteration # 3 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 1.1 total cpu time spent up to now is 2.36 secs total energy = -85.88836734 Ry Harris-Foulkes estimate = -85.86944156 Ry estimated scf accuracy < 0.02468315 Ry total magnetization = 0.86 Bohr mag/cell absolute magnetization = 1.01 Bohr mag/cell iteration # 4 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-04, avg # of iterations = 1.5 total cpu time spent up to now is 2.66 secs total energy = -85.89652922 Ry Harris-Foulkes estimate = -85.89640784 Ry estimated scf accuracy < 0.00054987 Ry total magnetization = 0.69 Bohr mag/cell absolute magnetization = 0.82 Bohr mag/cell iteration # 5 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.50E-06, avg # of iterations = 2.0 total cpu time spent up to now is 2.97 secs total energy = -85.89674695 Ry Harris-Foulkes estimate = -85.89669502 Ry estimated scf accuracy < 0.00002077 Ry total magnetization = 0.69 Bohr mag/cell absolute magnetization = 0.80 Bohr mag/cell iteration # 6 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-07, avg # of iterations = 1.9 total cpu time spent up to now is 3.29 secs total energy = -85.89676722 Ry Harris-Foulkes estimate = -85.89676389 Ry estimated scf accuracy < 0.00000540 Ry total magnetization = 0.69 Bohr mag/cell absolute magnetization = 0.79 Bohr mag/cell iteration # 7 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.40E-08, avg # of iterations = 1.4 total cpu time spent up to now is 3.59 secs total energy = -85.89676952 Ry Harris-Foulkes estimate = -85.89676878 Ry estimated scf accuracy < 0.00000110 Ry total magnetization = 0.69 Bohr mag/cell absolute magnetization = 0.79 Bohr mag/cell iteration # 8 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-08, avg # of iterations = 1.5 total cpu time spent up to now is 3.89 secs total energy = -85.89676965 Ry Harris-Foulkes estimate = -85.89676976 Ry estimated scf accuracy < 0.00000006 Ry total magnetization = 0.69 Bohr mag/cell absolute magnetization = 0.79 Bohr mag/cell iteration # 9 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.58E-10, avg # of iterations = 2.0 total cpu time spent up to now is 4.22 secs total energy = -85.89676981 Ry Harris-Foulkes estimate = -85.89676969 Ry estimated scf accuracy < 0.00000023 Ry total magnetization = 0.69 Bohr mag/cell absolute magnetization = 0.79 Bohr mag/cell iteration # 10 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.58E-10, avg # of iterations = 1.5 total cpu time spent up to now is 4.51 secs End of self-consistent calculation ------ SPIN UP ------------ k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev): 5.8690 11.5858 11.8442 11.8442 12.8764 12.8764 35.2153 39.1148 41.0570 k =-0.3750 0.3750-0.1250 ( 171 PWs) bands (ev): 8.5759 11.2601 11.8469 12.1419 12.7662 13.6865 27.1065 32.6467 39.6745 k = 0.3750-0.3750 0.6250 ( 172 PWs) bands (ev): 9.6697 11.5291 11.9960 12.2057 13.5681 15.4904 20.5036 33.7470 36.0290 k = 0.1250-0.1250 0.3750 ( 169 PWs) bands (ev): 7.3627 11.1869 12.0401 12.1503 12.7072 13.1521 31.2712 36.2546 36.8251 k =-0.1250 0.6250 0.1250 ( 178 PWs) bands (ev): 9.3896 10.5907 12.0585 12.7239 13.4949 13.7972 28.1584 31.5088 32.3302 k = 0.6250-0.1250 0.8750 ( 179 PWs) bands (ev): 10.3961 10.6509 11.6339 12.9293 13.5291 19.0429 22.3294 26.0131 28.3126 k = 0.3750 0.1250 0.6250 ( 174 PWs) bands (ev): 10.0197 11.0648 11.4386 12.5042 13.2465 15.3181 24.0960 29.7576 32.8994 k =-0.1250-0.8750 0.1250 ( 176 PWs) bands (ev): 9.7866 10.1744 12.8805 13.3184 13.6370 16.7911 24.9830 26.3767 30.0888 k =-0.3750 0.3750 0.3750 ( 174 PWs) bands (ev): 9.0494 11.8385 11.8385 12.3404 13.3542 13.3542 23.0053 37.0639 39.2802 k = 0.3750-0.3750 1.1250 ( 176 PWs) bands (ev): 10.3739 11.0274 11.5676 12.5158 13.2827 17.7601 21.2403 27.2398 34.3339 ------ SPIN DOWN ---------- k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev): 5.8246 12.4414 12.7266 12.7266 13.5943 13.5943 35.2397 38.9859 41.0914 k =-0.3750 0.3750-0.1250 ( 171 PWs) bands (ev): 8.6215 11.9889 12.5911 12.9254 13.5913 14.4941 27.2784 32.7147 39.6090 k = 0.3750-0.3750 0.6250 ( 172 PWs) bands (ev): 10.1807 12.1362 12.7457 12.7903 14.4653 15.8884 20.9014 33.7529 36.0975 k = 0.1250-0.1250 0.3750 ( 169 PWs) bands (ev): 7.3338 11.9948 12.8314 13.0158 13.4830 13.9135 31.3758 36.3334 36.7660 k =-0.1250 0.6250 0.1250 ( 178 PWs) bands (ev): 9.5394 11.3395 12.7031 13.5714 14.3252 14.5127 28.2786 31.5784 32.3844 k = 0.6250-0.1250 0.8750 ( 179 PWs) bands (ev): 10.8788 11.3192 12.3414 13.6405 14.5087 19.3203 22.5345 26.1700 28.4085 k = 0.3750 0.1250 0.6250 ( 174 PWs) bands (ev): 10.3484 11.6736 12.1542 13.2530 14.1294 15.9155 24.3089 29.8493 32.9696 k =-0.1250-0.8750 0.1250 ( 176 PWs) bands (ev): 10.2063 10.8927 13.6497 14.1046 14.5799 17.0376 25.1827 26.4723 30.1026 k =-0.3750 0.3750 0.3750 ( 174 PWs) bands (ev): 9.3301 12.5971 12.5971 12.6754 14.2216 14.2216 23.2883 36.9018 39.3684 k = 0.3750-0.3750 1.1250 ( 176 PWs) bands (ev): 10.9676 11.5077 12.2770 13.2421 14.2140 18.1049 21.5392 27.3702 34.3961 the Fermi energy is 14.2797 ev ! total energy = -85.89676983 Ry Harris-Foulkes estimate = -85.89676983 Ry estimated scf accuracy < 4.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -2.06730441 Ry hartree contribution = 15.23695794 Ry xc contribution = -30.12089196 Ry ewald contribution = -68.94529435 Ry smearing contrib. (-TS) = -0.00023705 Ry total magnetization = 0.69 Bohr mag/cell absolute magnetization = 0.79 Bohr mag/cell convergence has been achieved in 10 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 PWSCF : 4.67s CPU time, 4.76s wall time This run was terminated on: 17:17:13 10Nov2009 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Writing output data file ni.save init_run : 1.31s CPU electrons : 3.15s CPU forces : 0.16s CPU Called by init_run: wfcinit : 0.04s CPU potinit : 0.07s CPU Called by electrons: c_bands : 1.24s CPU ( 10 calls, 0.124 s avg) sum_band : 0.80s CPU ( 10 calls, 0.080 s avg) v_of_rho : 0.68s CPU ( 11 calls, 0.062 s avg) newd : 0.37s CPU ( 11 calls, 0.033 s avg) mix_rho : 0.05s CPU ( 10 calls, 0.005 s avg) Called by c_bands: init_us_2 : 0.06s CPU ( 440 calls, 0.000 s avg) cegterg : 1.12s CPU ( 200 calls, 0.006 s avg) Called by *egterg: h_psi : 0.83s CPU ( 606 calls, 0.001 s avg) s_psi : 0.02s CPU ( 606 calls, 0.000 s avg) g_psi : 0.03s CPU ( 386 calls, 0.000 s avg) cdiaghg : 0.16s CPU ( 586 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.03s CPU ( 606 calls, 0.000 s avg) General routines calbec : 0.07s CPU ( 826 calls, 0.000 s avg) cft3s : 1.02s CPU ( 10892 calls, 0.000 s avg) interpolate : 0.05s CPU ( 42 calls, 0.001 s avg) davcio : 0.00s CPU ( 640 calls, 0.000 s avg) Parallel routines PHonon/examples/Recover_example/reference/ni.phX.out10000644000700200004540000010344112053145632022134 0ustar marsamoscm Program PHONON v.4.1 starts on 10Nov2009 at 17:17:13 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials file Ni.pbe-nd-rrkjus.UPF: wavefunction(s) 4S renormalized Planes per process (thick) : nr3 = 27 npp = 27 ncplane = 729 Planes per process (smooth): nr3s= 15 npps= 15 ncplanes= 225 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 27 451 6423 15 163 1411 61 331 Check: negative/imaginary core charge= -0.000020 0.000000 Calculation of q = 0.0000000 0.0000000 1.0000000 Planes per process (thick) : nr3 = 27 npp = 27 ncplane = 729 Planes per process (smooth): nr3s= 15 npps= 15 ncplanes= 225 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 27 451 6423 15 163 1411 85 531 bravais-lattice index = 2 lattice parameter (a_0) = 6.6500 a.u. unit-cell volume = 73.5199 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 10.00 number of Kohn-Sham states= 9 kinetic-energy cutoff = 27.0000 Ry charge density cutoff = 300.0000 Ry Exchange-correlation = SLA PW PBE PBE (1434) celldm(1)= 6.650000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Ni read from file Ni.pbe-nd-rrkjus.UPF Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1203 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ni 10.00 58.69340 Ni( 1.00) Starting magnetic structure atomic species magnetization Ni 0.500 48 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 80 gaussian broad. (Ry)= 0.0200 ngauss = 1 cart. coord. in units 2pi/a_0 k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500 k( 2) = ( -0.1250000 0.1250000 1.1250000), wk = 0.0000000 k( 3) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0312500 k( 4) = ( -0.3750000 0.3750000 0.8750000), wk = 0.0000000 k( 5) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0312500 k( 6) = ( 0.3750000 -0.3750000 1.6250000), wk = 0.0000000 k( 7) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0312500 k( 8) = ( 0.1250000 -0.1250000 1.3750000), wk = 0.0000000 k( 9) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0625000 k( 10) = ( -0.1250000 0.6250000 1.1250000), wk = 0.0000000 k( 11) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0625000 k( 12) = ( 0.6250000 -0.1250000 1.8750000), wk = 0.0000000 k( 13) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0625000 k( 14) = ( 0.3750000 0.1250000 1.6250000), wk = 0.0000000 k( 15) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0625000 k( 16) = ( -0.1250000 -0.8750000 1.1250000), wk = 0.0000000 k( 17) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500 k( 18) = ( -0.3750000 0.3750000 1.3750000), wk = 0.0000000 k( 19) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0312500 k( 20) = ( 0.3750000 -0.3750000 2.1250000), wk = 0.0000000 k( 21) = ( 0.3750000 -0.1250000 -0.3750000), wk = 0.0625000 k( 22) = ( 0.3750000 -0.1250000 0.6250000), wk = 0.0000000 k( 23) = ( -0.3750000 0.6250000 0.3750000), wk = 0.0625000 k( 24) = ( -0.3750000 0.6250000 1.3750000), wk = 0.0000000 k( 25) = ( -0.1250000 0.3750000 0.1250000), wk = 0.0625000 k( 26) = ( -0.1250000 0.3750000 1.1250000), wk = 0.0000000 k( 27) = ( 0.1250000 -0.1250000 0.6250000), wk = 0.0312500 k( 28) = ( 0.1250000 -0.1250000 1.6250000), wk = 0.0000000 k( 29) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0625000 k( 30) = ( -0.1250000 0.8750000 1.6250000), wk = 0.0000000 k( 31) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.0625000 k( 32) = ( 0.8750000 0.6250000 0.8750000), wk = 0.0000000 k( 33) = ( 0.1250000 0.6250000 0.3750000), wk = 0.0625000 k( 34) = ( 0.1250000 0.6250000 1.3750000), wk = 0.0000000 k( 35) = ( 0.6250000 0.3750000 0.1250000), wk = 0.0625000 k( 36) = ( 0.6250000 0.3750000 1.1250000), wk = 0.0000000 k( 37) = ( 0.1250000 -0.1250000 -0.8750000), wk = 0.0312500 k( 38) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0000000 k( 39) = ( -0.3750000 1.1250000 0.3750000), wk = 0.0625000 k( 40) = ( -0.3750000 1.1250000 1.3750000), wk = 0.0000000 k( 41) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500 k( 42) = ( -0.1250000 0.1250000 1.1250000), wk = 0.0000000 k( 43) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0312500 k( 44) = ( -0.3750000 0.3750000 0.8750000), wk = 0.0000000 k( 45) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0312500 k( 46) = ( 0.3750000 -0.3750000 1.6250000), wk = 0.0000000 k( 47) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0312500 k( 48) = ( 0.1250000 -0.1250000 1.3750000), wk = 0.0000000 k( 49) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0625000 k( 50) = ( -0.1250000 0.6250000 1.1250000), wk = 0.0000000 k( 51) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0625000 k( 52) = ( 0.6250000 -0.1250000 1.8750000), wk = 0.0000000 k( 53) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0625000 k( 54) = ( 0.3750000 0.1250000 1.6250000), wk = 0.0000000 k( 55) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0625000 k( 56) = ( -0.1250000 -0.8750000 1.1250000), wk = 0.0000000 k( 57) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500 k( 58) = ( -0.3750000 0.3750000 1.3750000), wk = 0.0000000 k( 59) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0312500 k( 60) = ( 0.3750000 -0.3750000 2.1250000), wk = 0.0000000 k( 61) = ( 0.3750000 -0.1250000 -0.3750000), wk = 0.0625000 k( 62) = ( 0.3750000 -0.1250000 0.6250000), wk = 0.0000000 k( 63) = ( -0.3750000 0.6250000 0.3750000), wk = 0.0625000 k( 64) = ( -0.3750000 0.6250000 1.3750000), wk = 0.0000000 k( 65) = ( -0.1250000 0.3750000 0.1250000), wk = 0.0625000 k( 66) = ( -0.1250000 0.3750000 1.1250000), wk = 0.0000000 k( 67) = ( 0.1250000 -0.1250000 0.6250000), wk = 0.0312500 k( 68) = ( 0.1250000 -0.1250000 1.6250000), wk = 0.0000000 k( 69) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0625000 k( 70) = ( -0.1250000 0.8750000 1.6250000), wk = 0.0000000 k( 71) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.0625000 k( 72) = ( 0.8750000 0.6250000 0.8750000), wk = 0.0000000 k( 73) = ( 0.1250000 0.6250000 0.3750000), wk = 0.0625000 k( 74) = ( 0.1250000 0.6250000 1.3750000), wk = 0.0000000 k( 75) = ( 0.6250000 0.3750000 0.1250000), wk = 0.0625000 k( 76) = ( 0.6250000 0.3750000 1.1250000), wk = 0.0000000 k( 77) = ( 0.1250000 -0.1250000 -0.8750000), wk = 0.0312500 k( 78) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0000000 k( 79) = ( -0.3750000 1.1250000 0.3750000), wk = 0.0625000 k( 80) = ( -0.3750000 1.1250000 1.3750000), wk = 0.0000000 G cutoff = 336.0507 ( 6423 G-vectors) FFT grid: ( 27, 27, 27) G cutoff = 120.9783 ( 1411 G-vectors) smooth grid: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 179, 9) NL pseudopotentials 0.05 Mb ( 179, 18) Each V/rho on FFT grid 0.60 Mb ( 19683, 2) Each G-vector array 0.05 Mb ( 6423) G-vector shells 0.00 Mb ( 115) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.10 Mb ( 179, 36) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.00 Mb ( 18, 9) Check: negative/imaginary core charge= -0.000020 0.000000 The potential is recalculated from file : /home/dalcorso/tmp/_phni.save/charge-density.dat Starting wfc are 6 atomic + 3 random wfc total cpu time spent up to now is 1.32 secs per-process dynamical memory: 12.2 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.00E-10, avg # of iterations = 14.2 total cpu time spent up to now is 3.92 secs End of band structure calculation ------ SPIN UP ------------ k =-0.1250 0.1250 0.1250 band energies (ev): 5.8691 11.5863 11.8448 11.8448 12.8770 12.8770 35.2155 39.1149 41.0572 k =-0.1250 0.1250 1.1250 band energies (ev): 9.7870 10.1749 12.8811 13.3190 13.6376 16.7913 24.9833 26.3769 30.0889 k =-0.3750 0.3750-0.1250 band energies (ev): 8.5760 11.2606 11.8475 12.1425 12.7668 13.6871 27.1067 32.6469 39.6746 k =-0.3750 0.3750 0.8750 band energies (ev): 10.3744 11.0279 11.5681 12.5164 13.2833 17.7605 21.2406 27.2400 34.3340 k = 0.3750-0.3750 0.6250 band energies (ev): 9.6701 11.5296 11.9965 12.2062 13.5687 15.4907 20.5039 33.7472 36.0292 k = 0.3750-0.3750 1.6250 band energies (ev): 9.0497 11.8391 11.8391 12.3407 13.3548 13.3548 23.0056 37.0640 39.2804 k = 0.1250-0.1250 0.3750 band energies (ev): 7.3628 11.1874 12.0407 12.1509 12.7078 13.1527 31.2714 36.2548 36.8253 k = 0.1250-0.1250 1.3750 band energies (ev): 9.3898 10.5912 12.0590 12.7245 13.4955 13.7977 28.1586 31.5090 32.3304 k =-0.1250 0.6250 0.1250 band energies (ev): 9.3898 10.5912 12.0590 12.7245 13.4955 13.7977 28.1586 31.5090 32.3304 k =-0.1250 0.6250 1.1250 band energies (ev): 10.3965 10.6513 11.6344 12.9299 13.5298 19.0432 22.3296 26.0133 28.3128 k = 0.6250-0.1250 0.8750 band energies (ev): 10.3965 10.6513 11.6344 12.9299 13.5298 19.0432 22.3296 26.0133 28.3128 k = 0.6250-0.1250 1.8750 band energies (ev): 9.3898 10.5912 12.0590 12.7245 13.4955 13.7977 28.1586 31.5090 32.3304 k = 0.3750 0.1250 0.6250 band energies (ev): 10.0201 11.0652 11.4391 12.5048 13.2471 15.3185 24.0963 29.7578 32.8996 k = 0.3750 0.1250 1.6250 band energies (ev): 8.5760 11.2606 11.8475 12.1425 12.7668 13.6871 27.1067 32.6469 39.6746 k =-0.1250-0.8750 0.1250 band energies (ev): 9.7870 10.1749 12.8811 13.3190 13.6376 16.7913 24.9833 26.3769 30.0889 k =-0.1250-0.8750 1.1250 band energies (ev): 9.7870 10.1749 12.8811 13.3190 13.6376 16.7913 24.9833 26.3769 30.0889 k =-0.3750 0.3750 0.3750 band energies (ev): 9.0497 11.8391 11.8391 12.3407 13.3548 13.3548 23.0056 37.0640 39.2804 k =-0.3750 0.3750 1.3750 band energies (ev): 9.6701 11.5296 11.9965 12.2062 13.5687 15.4907 20.5039 33.7472 36.0292 k = 0.3750-0.3750 1.1250 band energies (ev): 10.3744 11.0279 11.5681 12.5164 13.2833 17.7605 21.2406 27.2400 34.3340 k = 0.3750-0.3750 2.1250 band energies (ev): 8.5760 11.2606 11.8475 12.1425 12.7668 13.6871 27.1067 32.6469 39.6746 k = 0.3750-0.1250-0.3750 band energies (ev): 8.5760 11.2606 11.8475 12.1425 12.7668 13.6871 27.1067 32.6469 39.6746 k = 0.3750-0.1250 0.6250 band energies (ev): 10.0201 11.0652 11.4391 12.5048 13.2471 15.3185 24.0963 29.7578 32.8996 k =-0.3750 0.6250 0.3750 band energies (ev): 9.6701 11.5296 11.9965 12.2062 13.5687 15.4907 20.5039 33.7472 36.0292 k =-0.3750 0.6250 1.3750 band energies (ev): 9.6701 11.5296 11.9965 12.2062 13.5687 15.4907 20.5039 33.7472 36.0292 k =-0.1250 0.3750 0.1250 band energies (ev): 7.3628 11.1874 12.0407 12.1509 12.7078 13.1527 31.2714 36.2548 36.8253 k =-0.1250 0.3750 1.1250 band energies (ev): 10.3965 10.6513 11.6344 12.9299 13.5298 19.0432 22.3296 26.0133 28.3128 k = 0.1250-0.1250 0.6250 band energies (ev): 9.3898 10.5912 12.0590 12.7245 13.4955 13.7977 28.1586 31.5090 32.3304 k = 0.1250-0.1250 1.6250 band energies (ev): 7.3628 11.1874 12.0407 12.1509 12.7078 13.1527 31.2714 36.2548 36.8253 k =-0.1250 0.8750 0.6250 band energies (ev): 10.3965 10.6513 11.6344 12.9299 13.5298 19.0432 22.3296 26.0133 28.3128 k =-0.1250 0.8750 1.6250 band energies (ev): 10.3965 10.6513 11.6344 12.9299 13.5298 19.0432 22.3296 26.0133 28.3128 k = 0.8750 0.6250-0.1250 band energies (ev): 10.3965 10.6513 11.6344 12.9299 13.5298 19.0432 22.3296 26.0133 28.3128 k = 0.8750 0.6250 0.8750 band energies (ev): 7.3628 11.1874 12.0407 12.1509 12.7078 13.1527 31.2714 36.2548 36.8253 k = 0.1250 0.6250 0.3750 band energies (ev): 10.0201 11.0652 11.4391 12.5048 13.2471 15.3185 24.0963 29.7578 32.8996 k = 0.1250 0.6250 1.3750 band energies (ev): 10.3744 11.0279 11.5681 12.5164 13.2833 17.7605 21.2406 27.2400 34.3340 k = 0.6250 0.3750 0.1250 band energies (ev): 10.0201 11.0652 11.4391 12.5048 13.2471 15.3185 24.0963 29.7578 32.8996 k = 0.6250 0.3750 1.1250 band energies (ev): 10.0201 11.0652 11.4391 12.5048 13.2471 15.3185 24.0963 29.7578 32.8996 k = 0.1250-0.1250-0.8750 band energies (ev): 9.7870 10.1749 12.8811 13.3190 13.6376 16.7913 24.9833 26.3769 30.0889 k = 0.1250-0.1250 0.1250 band energies (ev): 5.8691 11.5863 11.8448 11.8448 12.8770 12.8770 35.2155 39.1149 41.0572 k =-0.3750 1.1250 0.3750 band energies (ev): 10.3744 11.0279 11.5681 12.5164 13.2833 17.7605 21.2406 27.2400 34.3340 k =-0.3750 1.1250 1.3750 band energies (ev): 10.0201 11.0652 11.4391 12.5048 13.2471 15.3185 24.0963 29.7578 32.8996 ------ SPIN DOWN ---------- k =-0.1250 0.1250 0.1250 band energies (ev): 5.8245 12.4416 12.7268 12.7268 13.5946 13.5946 35.2396 38.9857 41.0914 k =-0.1250 0.1250 1.1250 band energies (ev): 10.2064 10.8929 13.6498 14.1049 14.5802 17.0377 25.1827 26.4723 30.1026 k =-0.3750 0.3750-0.1250 band energies (ev): 8.6214 11.9890 12.5914 12.9256 13.5916 14.4944 27.2784 32.7147 39.6089 k =-0.3750 0.3750 0.8750 band energies (ev): 10.9677 11.5079 12.2772 13.2424 14.2143 18.1050 21.5393 27.3702 34.3960 k = 0.3750-0.3750 0.6250 band energies (ev): 10.1808 12.1364 12.7459 12.7904 14.4655 15.8886 20.9015 33.7528 36.0975 k = 0.3750-0.3750 1.6250 band energies (ev): 9.3301 12.5973 12.5973 12.6755 14.2219 14.2219 23.2884 36.9017 39.3684 k = 0.1250-0.1250 0.3750 band energies (ev): 7.3337 11.9950 12.8317 13.0160 13.4833 13.9138 31.3758 36.3334 36.7659 k = 0.1250-0.1250 1.3750 band energies (ev): 9.5394 11.3397 12.7032 13.5717 14.3254 14.5129 28.2786 31.5784 32.3843 k =-0.1250 0.6250 0.1250 band energies (ev): 9.5394 11.3397 12.7032 13.5717 14.3254 14.5129 28.2786 31.5784 32.3843 k =-0.1250 0.6250 1.1250 band energies (ev): 10.8789 11.3194 12.3415 13.6408 14.5090 19.3203 22.5345 26.1701 28.4085 k = 0.6250-0.1250 0.8750 band energies (ev): 10.8789 11.3194 12.3415 13.6408 14.5090 19.3203 22.5345 26.1701 28.4085 k = 0.6250-0.1250 1.8750 band energies (ev): 9.5394 11.3397 12.7032 13.5717 14.3254 14.5129 28.2786 31.5784 32.3843 k = 0.3750 0.1250 0.6250 band energies (ev): 10.3484 11.6738 12.1544 13.2532 14.1297 15.9157 24.3089 29.8493 32.9696 k = 0.3750 0.1250 1.6250 band energies (ev): 8.6214 11.9890 12.5914 12.9256 13.5916 14.4944 27.2784 32.7147 39.6089 k =-0.1250-0.8750 0.1250 band energies (ev): 10.2064 10.8929 13.6498 14.1049 14.5802 17.0377 25.1827 26.4723 30.1026 k =-0.1250-0.8750 1.1250 band energies (ev): 10.2064 10.8929 13.6498 14.1049 14.5802 17.0377 25.1827 26.4723 30.1026 k =-0.3750 0.3750 0.3750 band energies (ev): 9.3301 12.5973 12.5973 12.6755 14.2219 14.2219 23.2884 36.9017 39.3684 k =-0.3750 0.3750 1.3750 band energies (ev): 10.1808 12.1364 12.7459 12.7904 14.4655 15.8886 20.9015 33.7528 36.0975 k = 0.3750-0.3750 1.1250 band energies (ev): 10.9677 11.5079 12.2772 13.2424 14.2143 18.1050 21.5393 27.3702 34.3960 k = 0.3750-0.3750 2.1250 band energies (ev): 8.6214 11.9890 12.5914 12.9256 13.5916 14.4944 27.2784 32.7147 39.6089 k = 0.3750-0.1250-0.3750 band energies (ev): 8.6214 11.9890 12.5914 12.9256 13.5916 14.4944 27.2784 32.7147 39.6089 k = 0.3750-0.1250 0.6250 band energies (ev): 10.3484 11.6738 12.1544 13.2532 14.1297 15.9157 24.3089 29.8493 32.9696 k =-0.3750 0.6250 0.3750 band energies (ev): 10.1808 12.1364 12.7459 12.7904 14.4655 15.8886 20.9015 33.7528 36.0975 k =-0.3750 0.6250 1.3750 band energies (ev): 10.1808 12.1364 12.7459 12.7904 14.4655 15.8886 20.9015 33.7528 36.0975 k =-0.1250 0.3750 0.1250 band energies (ev): 7.3337 11.9950 12.8317 13.0160 13.4833 13.9138 31.3758 36.3334 36.7659 k =-0.1250 0.3750 1.1250 band energies (ev): 10.8789 11.3194 12.3415 13.6408 14.5090 19.3203 22.5345 26.1701 28.4085 k = 0.1250-0.1250 0.6250 band energies (ev): 9.5394 11.3397 12.7032 13.5717 14.3254 14.5129 28.2786 31.5784 32.3843 k = 0.1250-0.1250 1.6250 band energies (ev): 7.3337 11.9950 12.8317 13.0160 13.4833 13.9138 31.3758 36.3334 36.7659 k =-0.1250 0.8750 0.6250 band energies (ev): 10.8789 11.3194 12.3415 13.6408 14.5090 19.3203 22.5345 26.1701 28.4085 k =-0.1250 0.8750 1.6250 band energies (ev): 10.8789 11.3194 12.3415 13.6408 14.5090 19.3203 22.5345 26.1701 28.4085 k = 0.8750 0.6250-0.1250 band energies (ev): 10.8789 11.3194 12.3415 13.6408 14.5090 19.3203 22.5345 26.1701 28.4085 k = 0.8750 0.6250 0.8750 band energies (ev): 7.3337 11.9950 12.8317 13.0160 13.4833 13.9138 31.3758 36.3334 36.7659 k = 0.1250 0.6250 0.3750 band energies (ev): 10.3484 11.6738 12.1544 13.2532 14.1297 15.9157 24.3089 29.8493 32.9696 k = 0.1250 0.6250 1.3750 band energies (ev): 10.9677 11.5079 12.2772 13.2424 14.2143 18.1050 21.5393 27.3702 34.3960 k = 0.6250 0.3750 0.1250 band energies (ev): 10.3484 11.6738 12.1544 13.2532 14.1297 15.9157 24.3089 29.8493 32.9696 k = 0.6250 0.3750 1.1250 band energies (ev): 10.3484 11.6738 12.1544 13.2532 14.1297 15.9157 24.3089 29.8493 32.9696 k = 0.1250-0.1250-0.8750 band energies (ev): 10.2064 10.8929 13.6498 14.1049 14.5802 17.0377 25.1827 26.4723 30.1026 k = 0.1250-0.1250 0.1250 band energies (ev): 5.8245 12.4416 12.7268 12.7268 13.5946 13.5946 35.2396 38.9857 41.0914 k =-0.3750 1.1250 0.3750 band energies (ev): 10.9677 11.5079 12.2772 13.2424 14.2143 18.1050 21.5393 27.3702 34.3960 k =-0.3750 1.1250 1.3750 band energies (ev): 10.3484 11.6738 12.1544 13.2532 14.1297 15.9157 24.3089 29.8493 32.9696 the Fermi energy is 14.2800 ev Writing output data file ni.save bravais-lattice index = 2 lattice parameter (a_0) = 6.6500 a.u. unit-cell volume = 73.5199 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 27.0000 Ry charge density cut-off = 300.0000 Ry convergence threshold = 1.0E-14 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PW PBE PBE (1434) celldm(1)= 6.65000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Ni 58.6934 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 1.0000000 ) 17 Sym.Ops. (with q -> -q+G ) G cutoff = 336.0507 ( 6423 G-vectors) FFT grid: ( 27, 27, 27) G cutoff = 120.9783 ( 1411 G-vectors) smooth grid: ( 15, 15, 15) number of k points= 80 gaussian broad. (Ry)= 0.0200 ngauss = 1 cart. coord. in units 2pi/a_0 k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500 k( 2) = ( -0.1250000 0.1250000 1.1250000), wk = 0.0000000 k( 3) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0312500 k( 4) = ( -0.3750000 0.3750000 0.8750000), wk = 0.0000000 k( 5) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0312500 k( 6) = ( 0.3750000 -0.3750000 1.6250000), wk = 0.0000000 k( 7) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0312500 k( 8) = ( 0.1250000 -0.1250000 1.3750000), wk = 0.0000000 k( 9) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0625000 k( 10) = ( -0.1250000 0.6250000 1.1250000), wk = 0.0000000 k( 11) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0625000 k( 12) = ( 0.6250000 -0.1250000 1.8750000), wk = 0.0000000 k( 13) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0625000 k( 14) = ( 0.3750000 0.1250000 1.6250000), wk = 0.0000000 k( 15) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0625000 k( 16) = ( -0.1250000 -0.8750000 1.1250000), wk = 0.0000000 k( 17) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500 k( 18) = ( -0.3750000 0.3750000 1.3750000), wk = 0.0000000 k( 19) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0312500 k( 20) = ( 0.3750000 -0.3750000 2.1250000), wk = 0.0000000 k( 21) = ( 0.3750000 -0.1250000 -0.3750000), wk = 0.0625000 k( 22) = ( 0.3750000 -0.1250000 0.6250000), wk = 0.0000000 k( 23) = ( -0.3750000 0.6250000 0.3750000), wk = 0.0625000 k( 24) = ( -0.3750000 0.6250000 1.3750000), wk = 0.0000000 k( 25) = ( -0.1250000 0.3750000 0.1250000), wk = 0.0625000 k( 26) = ( -0.1250000 0.3750000 1.1250000), wk = 0.0000000 k( 27) = ( 0.1250000 -0.1250000 0.6250000), wk = 0.0312500 k( 28) = ( 0.1250000 -0.1250000 1.6250000), wk = 0.0000000 k( 29) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0625000 k( 30) = ( -0.1250000 0.8750000 1.6250000), wk = 0.0000000 k( 31) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.0625000 k( 32) = ( 0.8750000 0.6250000 0.8750000), wk = 0.0000000 k( 33) = ( 0.1250000 0.6250000 0.3750000), wk = 0.0625000 k( 34) = ( 0.1250000 0.6250000 1.3750000), wk = 0.0000000 k( 35) = ( 0.6250000 0.3750000 0.1250000), wk = 0.0625000 k( 36) = ( 0.6250000 0.3750000 1.1250000), wk = 0.0000000 k( 37) = ( 0.1250000 -0.1250000 -0.8750000), wk = 0.0312500 k( 38) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0000000 k( 39) = ( -0.3750000 1.1250000 0.3750000), wk = 0.0625000 k( 40) = ( -0.3750000 1.1250000 1.3750000), wk = 0.0000000 k( 41) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500 k( 42) = ( -0.1250000 0.1250000 1.1250000), wk = 0.0000000 k( 43) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0312500 k( 44) = ( -0.3750000 0.3750000 0.8750000), wk = 0.0000000 k( 45) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0312500 k( 46) = ( 0.3750000 -0.3750000 1.6250000), wk = 0.0000000 k( 47) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0312500 k( 48) = ( 0.1250000 -0.1250000 1.3750000), wk = 0.0000000 k( 49) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0625000 k( 50) = ( -0.1250000 0.6250000 1.1250000), wk = 0.0000000 k( 51) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0625000 k( 52) = ( 0.6250000 -0.1250000 1.8750000), wk = 0.0000000 k( 53) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0625000 k( 54) = ( 0.3750000 0.1250000 1.6250000), wk = 0.0000000 k( 55) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0625000 k( 56) = ( -0.1250000 -0.8750000 1.1250000), wk = 0.0000000 k( 57) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500 k( 58) = ( -0.3750000 0.3750000 1.3750000), wk = 0.0000000 k( 59) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0312500 k( 60) = ( 0.3750000 -0.3750000 2.1250000), wk = 0.0000000 k( 61) = ( 0.3750000 -0.1250000 -0.3750000), wk = 0.0625000 k( 62) = ( 0.3750000 -0.1250000 0.6250000), wk = 0.0000000 k( 63) = ( -0.3750000 0.6250000 0.3750000), wk = 0.0625000 k( 64) = ( -0.3750000 0.6250000 1.3750000), wk = 0.0000000 k( 65) = ( -0.1250000 0.3750000 0.1250000), wk = 0.0625000 k( 66) = ( -0.1250000 0.3750000 1.1250000), wk = 0.0000000 k( 67) = ( 0.1250000 -0.1250000 0.6250000), wk = 0.0312500 k( 68) = ( 0.1250000 -0.1250000 1.6250000), wk = 0.0000000 k( 69) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0625000 k( 70) = ( -0.1250000 0.8750000 1.6250000), wk = 0.0000000 k( 71) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.0625000 k( 72) = ( 0.8750000 0.6250000 0.8750000), wk = 0.0000000 k( 73) = ( 0.1250000 0.6250000 0.3750000), wk = 0.0625000 k( 74) = ( 0.1250000 0.6250000 1.3750000), wk = 0.0000000 k( 75) = ( 0.6250000 0.3750000 0.1250000), wk = 0.0625000 k( 76) = ( 0.6250000 0.3750000 1.1250000), wk = 0.0000000 k( 77) = ( 0.1250000 -0.1250000 -0.8750000), wk = 0.0312500 k( 78) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0000000 k( 79) = ( -0.3750000 1.1250000 0.3750000), wk = 0.0625000 k( 80) = ( -0.3750000 1.1250000 1.3750000), wk = 0.0000000 PseudoPot. # 1 for Ni read from file Ni.pbe-nd-rrkjus.UPF Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1203 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients Atomic displacements: There are 2 irreducible representations Representation 1 1 modes -A_2u X_4' M_4' To be done Representation 2 2 modes -E_u X_5' M_5' To be done Alpha used in Ewald sum = 2.8000 PHONON : 8.09s CPU time, 8.22s wall time Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 8.8 secs av.it.: 4.9 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.469E-03 Maximum CPU time exceeded max_seconds = 6.00 elapsed seconds = 7.24 PHONON : 8.77s CPU time, 8.95s wall time INITIALIZATION: phq_setup : 0.30s CPU phq_init : 1.95s CPU phq_init : 1.95s CPU set_drhoc : 0.94s CPU ( 3 calls, 0.314 s avg) init_vloc : 0.00s CPU ( 2 calls, 0.002 s avg) init_us_1 : 2.20s CPU ( 2 calls, 1.098 s avg) newd : 0.07s CPU ( 2 calls, 0.033 s avg) dvanqq : 0.27s CPU drho : 0.48s CPU DYNAMICAL MATRIX: dynmat0 : 0.74s CPU phqscf : 0.67s CPU phqscf : 0.67s CPU solve_linter : 0.67s CPU dynmat0 : 0.74s CPU dynmat_us : 0.05s CPU d2ionq : 0.00s CPU dynmatcc : 0.69s CPU dynmat_us : 0.05s CPU addusdynmat : 0.00s CPU phqscf : 0.67s CPU solve_linter : 0.67s CPU solve_linter : 0.67s CPU dvqpsi_us : 0.10s CPU ( 40 calls, 0.002 s avg) ortho : 0.01s CPU ( 40 calls, 0.000 s avg) cgsolve : 0.29s CPU ( 40 calls, 0.007 s avg) incdrhoscf : 0.04s CPU ( 40 calls, 0.001 s avg) addusddens : 0.26s CPU ( 3 calls, 0.086 s avg) dv_of_drho : 0.05s CPU mix_pot : 0.00s CPU psymdvscf : 0.03s CPU newdq : 0.06s CPU dvqpsi_us : 0.10s CPU ( 40 calls, 0.002 s avg) dvqpsi_us_on : 0.03s CPU ( 40 calls, 0.001 s avg) cgsolve : 0.29s CPU ( 40 calls, 0.007 s avg) ch_psi : 0.29s CPU ( 250 calls, 0.001 s avg) ch_psi : 0.29s CPU ( 250 calls, 0.001 s avg) h_psiq : 0.25s CPU ( 250 calls, 0.001 s avg) last : 0.03s CPU ( 250 calls, 0.000 s avg) h_psiq : 0.25s CPU ( 250 calls, 0.001 s avg) firstfft : 0.12s CPU ( 1147 calls, 0.000 s avg) secondfft : 0.09s CPU ( 1147 calls, 0.000 s avg) add_vuspsi : 0.06s CPU ( 1543 calls, 0.000 s avg) incdrhoscf : 0.04s CPU ( 40 calls, 0.001 s avg) addusdbec : 0.01s CPU ( 160 calls, 0.000 s avg) General routines calbec : 0.12s CPU ( 2553 calls, 0.000 s avg) cft3s : 1.59s CPU ( 19205 calls, 0.000 s avg) cinterpolate : 0.01s CPU ( 10 calls, 0.001 s avg) davcio : 0.00s CPU ( 486 calls, 0.000 s avg) write_rec : 0.00s CPU PHonon/examples/Recover_example/run_example0000755000700200004540000002255012053145632020466 0ustar marsamoscm#!/bin/sh # run from directory where this script is cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname EXAMPLE_DIR=`pwd` # check whether ECHO has the -e option if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi $ECHO $ECHO "$EXAMPLE_DIR : starting" $ECHO $ECHO "This example shows how to use the recover feature of ph.x " # set the needed environment variables . ../../../environment_variables # required executables and pseudopotentials BIN_LIST="pw.x ph.x" PSEUDO_LIST="Si.pz-vbc.UPF Ni.pbe-nd-rrkjus.UPF Cu.pbe-kjpaw.UPF Au.rel-pz-kjpaw.UPF" $ECHO $ECHO " executables directory: $BIN_DIR" $ECHO " pseudo directory: $PSEUDO_DIR" $ECHO " temporary directory: $TMP_DIR" $ECHO $ECHO " checking that needed directories and files exist...\c" # check for directories for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do if test ! -d $DIR ; then $ECHO $ECHO "ERROR: $DIR not existent or not a directory" $ECHO "Aborting" exit 1 fi done for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do if test ! -d $DIR ; then mkdir $DIR fi done cd $EXAMPLE_DIR/results # check for executables for FILE in $BIN_LIST ; do if test ! -x $BIN_DIR/$FILE ; then $ECHO $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable" $ECHO "Aborting" exit 1 fi done # check for pseudopotentials for FILE in $PSEUDO_LIST ; do if test ! -r $PSEUDO_DIR/$FILE ; then $ECHO $ECHO "Downloading $FILE to $PSEUDO_DIR...\c" $WGET $PSEUDO_DIR/$FILE $NETWORK_PSEUDO/$FILE 2> /dev/null fi if test $? != 0; then $ECHO $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable" $ECHO "Aborting" exit 1 fi done $ECHO " done" # how to run executables PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX" PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX" $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO " running ph.x as: $PH_COMMAND" $ECHO # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/* $ECHO " done" $ECHO # self-consistent calculation cat > si.scf.in << EOF &control calculation='scf', restart_mode='from_scratch', prefix='si' pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' / &system ibrav = 2, celldm(1) =10.20, nat= 2, ntyp= 1, ecutwfc = 18.0 / &electrons mixing_beta = 0.7 conv_thr = 1.0d-8 / ATOMIC_SPECIES Si 28.086 Si.pz-vbc.UPF ATOMIC_POSITIONS Si 0.00 0.00 0.00 Si 0.25 0.25 0.25 K_POINTS 10 0.1250000 0.1250000 0.1250000 1.00 0.1250000 0.1250000 0.3750000 3.00 0.1250000 0.1250000 0.6250000 3.00 0.1250000 0.1250000 0.8750000 3.00 0.1250000 0.3750000 0.3750000 3.00 0.1250000 0.3750000 0.6250000 6.00 0.1250000 0.3750000 0.8750000 6.00 0.1250000 0.6250000 0.6250000 3.00 0.3750000 0.3750000 0.3750000 1.00 0.3750000 0.3750000 0.6250000 3.00 EOF $ECHO " running the scf calculation for NC-Si...\c" $PW_COMMAND < si.scf.in > si.scf.out check_failure $? $ECHO " done" # phonon calculation at Gamma cat > si.phG.in1 << EOF phonons of Si at Gamma &inputph tr2_ph=1.0d-14, prefix='si', epsil=.true., max_seconds=1, amass(1)=28.08, outdir='$TMP_DIR/', fildyn='si.dynG', / 0.0 0.0 0.0 EOF $ECHO " running the phonon calculation at Gamma for NC-Si...\c" $PH_COMMAND < si.phG.in1 > si.phG.out1 # phonon calculation at Gamma cat > si.phG.in2 << EOF phonons of Si at Gamma &inputph tr2_ph=1.0d-14, prefix='si', epsil=.true., recover=.true., amass(1)=28.08, outdir='$TMP_DIR/', fildyn='si.dynG', / 0.0 0.0 0.0 EOF $ECHO " recovering the phonon calculation at Gamma for NC-Si...\c" $PH_COMMAND < si.phG.in2 > si.phG.out2 check_failure $? $ECHO " done" $ECHO # self-consistent calculation for Ni with US-PP cat > ni.scf.in << EOF &control calculation='scf' restart_mode='from_scratch', tprnfor = .true. prefix='ni', pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' / &system ibrav=2, celldm(1) =6.65, nat= 1, ntyp= 1, nspin=2, starting_magnetization(1)=0.5, degauss=0.02, smearing='mp', occupations='smearing', ecutwfc =27.0 ecutrho =300.0 / &electrons conv_thr = 1.0d-8 mixing_beta = 0.7 / ATOMIC_SPECIES Ni 58.6934 Ni.pbe-nd-rrkjus.UPF ATOMIC_POSITIONS Ni 0.00 0.00 0.00 K_POINTS AUTOMATIC 4 4 4 1 1 1 EOF $ECHO " running the scf calculation for US-Ni...\c" $PW_COMMAND < ni.scf.in > ni.scf.out check_failure $? $ECHO " done" # phonon calculation at X cat > ni.phX.in1 << EOF phonons of Ni at X &inputph tr2_ph=1.0d-14, prefix='ni', amass(1)=58.6934, max_seconds=6, fildyn='nix.dyn', outdir='$TMP_DIR/', / 0.0 0.0 1.0 EOF $ECHO " running the phonon calculation at X for US-Ni...\c" $PH_COMMAND < ni.phX.in1 > ni.phX.out1 # phonon calculation at X cat > ni.phX.in2 << EOF phonons of Ni at X &inputph tr2_ph=1.0d-14, prefix='ni', amass(1)=58.6934, recover=.true., fildyn='nix.dyn', outdir='$TMP_DIR/', / 0.0 0.0 1.0 EOF $ECHO " recovering the phonon calculation at X for US-Ni...\c" $PH_COMMAND < ni.phX.in2 > ni.phX.out2 check_failure $? $ECHO " done" $ECHO # self-consistent calculation for PAW Cu PBE with PAW-PP cat > Cu.scf_pbe.in << EOF &control calculation='scf', restart_mode='from_scratch', prefix='Cu', pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' / &system ibrav = 2, celldm(1) =6.90, nat= 1, ntyp= 1, occupations='smearing', smearing='mp', degauss=0.01, ecutwfc = 30.0 ecutrho = 700.0 / &electrons mixing_beta = 0.7 conv_thr = 1.0d-9 / ATOMIC_SPECIES Cu 0.0 Cu.pbe-kjpaw.UPF ATOMIC_POSITIONS Cu 0.00 0.00 0.00 K_POINTS AUTOMATIC 4 4 4 1 1 1 EOF $ECHO " running the scf calculation for PAW-Cu with GGA-PBE...\c" $PW_COMMAND < Cu.scf_pbe.in > Cu.scf_pbe.out check_failure $? $ECHO " done" # phonon calculation at G cat > Cu.phG_pbe.in1 << EOF phonons of Cu at Gamma &inputph tr2_ph=1.0d-14, prefix='Cu', max_seconds=5, fildyn='Cug.dyn', outdir='$TMP_DIR/' / 0.0 0.0 0.0 EOF $ECHO " running the phonon calculation for PAW-Cu at Gamma...\c" $PH_COMMAND < Cu.phG_pbe.in1 > Cu.phG_pbe.out1 # phonon calculation at G cat > Cu.phG_pbe.in2 << EOF phonons of Cu at Gamma &inputph tr2_ph=1.0d-14, prefix='Cu', recover=.true., fildyn='Cug.dyn', outdir='$TMP_DIR/' / 0.0 0.0 0.0 EOF $ECHO " recovering the phonon calculation for PAW-Cu at Gamma...\c" $PH_COMMAND < Cu.phG_pbe.in2 > Cu.phG_pbe.out2 check_failure $? $ECHO " done" $ECHO # self-consistent calculation for PAW Au with spin-orbit cat > Au.scf_rel.in << EOF &control calculation='scf', restart_mode='from_scratch', prefix='Au', pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' / &system ibrav = 2, celldm(1) =7.666, nat= 1, ntyp= 1, noncolin=.true., lspinorb=.true., occupations='smearing', smearing='mp', degauss=0.04, ecutwfc = 35.0 ecutrho = 400.0 / &electrons mixing_beta = 0.7 conv_thr = 1.0d-9 / ATOMIC_SPECIES Au 0.0 Au.rel-pz-kjpaw.UPF ATOMIC_POSITIONS Au 0.00 0.00 0.00 K_POINTS AUTOMATIC 4 4 4 1 1 1 EOF $ECHO " running the scf calculation for PAW-Au with spin-orbit...\c" $PW_COMMAND < Au.scf_rel.in > Au.scf_rel.out check_failure $? $ECHO " done" # phonon calculation at G cat > Au.phX_rel.in1 << EOF phonons of Au at X &inputph tr2_ph=1.0d-14, prefix='Au', max_seconds=15, fildyn='AuX.dyn', outdir='$TMP_DIR/' / 1.0 0.0 0.0 EOF $ECHO " running the phonon calculation for PAW-Au at X...\c" $PH_COMMAND < Au.phX_rel.in1 > Au.phX_rel.out1 # phonon calculation at X cat > Au.phX_rel.in2 << EOF phonons of Au at X &inputph tr2_ph=1.0d-14, prefix='Au', recover=.true., fildyn='AuX.dyn', outdir='$TMP_DIR/' / 1.0 0.0 0.0 EOF $ECHO " recovering the phonon calculation for PAW-Au at X...\c" $PH_COMMAND < Au.phX_rel.in2 > Au.phX_rel.out2 check_failure $? $ECHO " done" $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/* $ECHO " done" $ECHO # self-consistent calculation for PAW Cu PBE with PAW-PP cat > Cu.scf_pbe.in << EOF &control calculation='scf', restart_mode='from_scratch', prefix='Cu', pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' / &system ibrav = 2, celldm(1) =6.90, nat= 1, ntyp= 1, occupations='smearing', smearing='mp', degauss=0.01, ecutwfc = 30.0 ecutrho = 700.0 / &electrons mixing_beta = 0.7 conv_thr = 1.0d-9 / ATOMIC_SPECIES Cu 0.0 Cu.pbe-kjpaw.UPF ATOMIC_POSITIONS Cu 0.00 0.00 0.00 K_POINTS AUTOMATIC 4 4 4 1 1 1 EOF $ECHO " running the scf calculation for PAW-Cu with GGA-PBE...\c" $PW_COMMAND < Cu.scf_pbe.in > Cu.scf_pbe.out check_failure $? $ECHO " done" # single mode phonon calculation at X cat > Cu.phX_pbe_one_mode.in1 << EOF phonons of Cu at X &inputph tr2_ph=1.0d-14, prefix='Cu', max_seconds=12, modenum=2, fildyn='Cux.dyn', outdir='$TMP_DIR/' / 1.0 0.0 0.0 EOF $ECHO " running the phonon calculation for one mode PAW-Cu at X...\c" $PH_COMMAND < Cu.phX_pbe_one_mode.in1 > Cu.phX_pbe_one_mode.out1 # single mode phonon calculation at X cat > Cu.phX_pbe_one_mode.in2 << EOF phonons of Cu at X &inputph tr2_ph=1.0d-14, prefix='Cu', modenum=2, recover=.true., fildyn='Cux.dyn', outdir='$TMP_DIR/' / 1.0 0.0 0.0 EOF $ECHO " recovering the phonon calculation for one mode PAW-Cu at X...\c" $PH_COMMAND < Cu.phX_pbe_one_mode.in2 > Cu.phX_pbe_one_mode.out2 check_failure $? $ECHO " done" $ECHO $ECHO $ECHO "$EXAMPLE_DIR: done" PHonon/examples/Recover_example/README0000644000700200004540000000213612053145632017077 0ustar marsamoscmThis example tests the recover feature of ph.x The calculation proceeds as follows: 1) make a self-consistent calculation for norm conserving Si (input=si.scf.in, output=si.scf.out). 2) make a phonon calculation at the Gamma point and stop it after 3 seconds (input=si.phG.in1, output=si.phG.out1). 3) make a phonon calculation at the Gamma point and recover the previous run (input=si.phG.in2, output=si.phG.out2). 4) make a self-consistent calculation for ultrasoft Ni (input=ni.scf.in, output=ni.scf.out). 5) make a phonon calculation at the X point and stop it after 6 seconds (input=ni.phX.in1, output=si.phX.out1). 6) make a phonon calculation at the X point and recover the previous run (input=ni.phX.in2, output=ni.phX.out2). 7) make a self-consistent calculation for PAW Cu (input=Cu.scf_pbe.in, output=Cu.scf_pbe.out). 8) make a phonon calculation at the Gamma point and stop it after 5 seconds (input=Cu.phG_pbe.in1, output=Cu.phG_pbe.out1). 9) make a phonon calculation at the Gamma point and recover the previous run (input=Cu.phG_pbe.in2, output=Cu.phG_pbe.out2). PHonon/examples/example02/0000755000700200004540000000000012053440301014661 5ustar marsamoscmPHonon/examples/example02/reference/0000755000700200004540000000000012053440303016621 5ustar marsamoscmPHonon/examples/example02/reference/alas.freq0000644000700200004540000000166312053145632020435 0ustar marsamoscm &plot nbnd= 6, nks= 9 / 0.000000 0.000000 0.000000 0.0000 0.0000 0.0000 375.5336 375.5336 410.5774 0.125000 0.000000 0.000000 23.9405 23.9405 43.6437 374.1953 374.1953 411.1950 0.250000 0.000000 0.000000 46.3550 46.3550 84.7132 370.0319 370.0319 412.4542 0.375000 0.000000 0.000000 65.7302 65.7302 121.5841 363.3182 363.3182 413.1664 0.500000 0.000000 0.000000 80.6166 80.6166 153.5757 355.7860 355.7860 412.6488 0.625000 0.000000 0.000000 89.9865 89.9865 180.2745 350.1089 350.1089 411.1338 0.750000 0.000000 0.000000 94.0846 94.0846 200.9271 347.8072 347.8072 409.3135 0.875000 0.000000 0.000000 94.8664 94.8664 214.2755 347.9296 347.9296 407.8552 1.000000 0.000000 0.000000 94.7716 94.7716 218.9378 348.3215 348.3215 407.2906 PHonon/examples/example02/reference/alas.phdos0000644000700200004540000002420712053145632020614 0ustar marsamoscm 0.0000E+00 0.0000E+00 0.1000E+01 0.6782E-06 0.2000E+01 0.2713E-05 0.3000E+01 0.6103E-05 0.4000E+01 0.1085E-04 0.5000E+01 0.1695E-04 0.6000E+01 0.2441E-04 0.7000E+01 0.3323E-04 0.8000E+01 0.4340E-04 0.9000E+01 0.5493E-04 0.1000E+02 0.6782E-04 0.1100E+02 0.8206E-04 0.1200E+02 0.9766E-04 0.1300E+02 0.1146E-03 0.1400E+02 0.1329E-03 0.1500E+02 0.1526E-03 0.1600E+02 0.1736E-03 0.1700E+02 0.1960E-03 0.1800E+02 0.2197E-03 0.1900E+02 0.2448E-03 0.2000E+02 0.2713E-03 0.2100E+02 0.2991E-03 0.2200E+02 0.3282E-03 0.2300E+02 0.3587E-03 0.2400E+02 0.3906E-03 0.2500E+02 0.4239E-03 0.2600E+02 0.4584E-03 0.2700E+02 0.4944E-03 0.2800E+02 0.5317E-03 0.2900E+02 0.5703E-03 0.3000E+02 0.6103E-03 0.3100E+02 0.6517E-03 0.3200E+02 0.6944E-03 0.3300E+02 0.7385E-03 0.3400E+02 0.7840E-03 0.3500E+02 0.8307E-03 0.3600E+02 0.8789E-03 0.3700E+02 0.9284E-03 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0.0000E+00 0.2660E+03 0.0000E+00 0.2670E+03 0.0000E+00 0.2680E+03 0.0000E+00 0.2690E+03 0.0000E+00 0.2700E+03 0.0000E+00 0.2710E+03 0.0000E+00 0.2720E+03 0.0000E+00 0.2730E+03 0.0000E+00 0.2740E+03 0.0000E+00 0.2750E+03 0.0000E+00 0.2760E+03 0.0000E+00 0.2770E+03 0.0000E+00 0.2780E+03 0.0000E+00 0.2790E+03 0.0000E+00 0.2800E+03 0.0000E+00 0.2810E+03 0.0000E+00 0.2820E+03 0.0000E+00 0.2830E+03 0.0000E+00 0.2840E+03 0.0000E+00 0.2850E+03 0.0000E+00 0.2860E+03 0.0000E+00 0.2870E+03 0.0000E+00 0.2880E+03 0.0000E+00 0.2890E+03 0.0000E+00 0.2900E+03 0.0000E+00 0.2910E+03 0.0000E+00 0.2920E+03 0.0000E+00 0.2930E+03 0.0000E+00 0.2940E+03 0.0000E+00 0.2950E+03 0.0000E+00 0.2960E+03 0.0000E+00 0.2970E+03 0.0000E+00 0.2980E+03 0.0000E+00 0.2990E+03 0.0000E+00 0.3000E+03 0.0000E+00 0.3010E+03 0.0000E+00 0.3020E+03 0.0000E+00 0.3030E+03 0.0000E+00 0.3040E+03 0.0000E+00 0.3050E+03 0.0000E+00 0.3060E+03 0.0000E+00 0.3070E+03 0.0000E+00 0.3080E+03 0.0000E+00 0.3090E+03 0.0000E+00 0.3100E+03 0.0000E+00 0.3110E+03 0.0000E+00 0.3120E+03 0.0000E+00 0.3130E+03 0.0000E+00 0.3140E+03 0.0000E+00 0.3150E+03 0.0000E+00 0.3160E+03 0.0000E+00 0.3170E+03 0.0000E+00 0.3180E+03 0.0000E+00 0.3190E+03 0.0000E+00 0.3200E+03 0.0000E+00 0.3210E+03 0.0000E+00 0.3220E+03 0.0000E+00 0.3230E+03 0.0000E+00 0.3240E+03 0.0000E+00 0.3250E+03 0.0000E+00 0.3260E+03 0.0000E+00 0.3270E+03 0.0000E+00 0.3280E+03 0.0000E+00 0.3290E+03 0.0000E+00 0.3300E+03 0.0000E+00 0.3310E+03 0.0000E+00 0.3320E+03 0.0000E+00 0.3330E+03 0.0000E+00 0.3340E+03 0.0000E+00 0.3350E+03 0.0000E+00 0.3360E+03 0.0000E+00 0.3370E+03 0.0000E+00 0.3380E+03 0.0000E+00 0.3390E+03 0.0000E+00 0.3400E+03 0.0000E+00 0.3410E+03 0.0000E+00 0.3420E+03 0.0000E+00 0.3430E+03 0.0000E+00 0.3440E+03 0.0000E+00 0.3450E+03 0.3701E-02 0.3460E+03 0.1573E-01 0.3470E+03 0.3609E-01 0.3480E+03 0.1243E+00 0.3490E+03 0.1023E+00 0.3500E+03 0.8500E-01 0.3510E+03 0.7821E-01 0.3520E+03 0.8076E-01 0.3530E+03 0.8311E-01 0.3540E+03 0.8544E-01 0.3550E+03 0.8776E-01 0.3560E+03 0.9006E-01 0.3570E+03 0.9235E-01 0.3580E+03 0.1047E+00 0.3590E+03 0.1113E+00 0.3600E+03 0.1053E+00 0.3610E+03 0.2310E+00 0.3620E+03 0.1200E+00 0.3630E+03 0.9760E-01 0.3640E+03 0.7450E-01 0.3650E+03 0.5430E-01 0.3660E+03 0.4740E-01 0.3670E+03 0.4225E-01 0.3680E+03 0.3759E-01 0.3690E+03 0.3307E-01 0.3700E+03 0.2848E-01 0.3710E+03 0.2439E-01 0.3720E+03 0.2392E-01 0.3730E+03 0.2431E-01 0.3740E+03 0.2556E-01 0.3750E+03 0.2768E-01 0.3760E+03 0.3078E-01 0.3770E+03 0.3638E-01 0.3780E+03 0.5940E-01 0.3790E+03 0.4315E-01 0.3800E+03 0.3913E-01 0.3810E+03 0.3656E-01 0.3820E+03 0.3476E-01 0.3830E+03 0.3302E-01 0.3840E+03 0.3146E-01 0.3850E+03 0.3009E-01 0.3860E+03 0.2888E-01 0.3870E+03 0.2774E-01 0.3880E+03 0.2667E-01 0.3890E+03 0.2568E-01 0.3900E+03 0.2475E-01 0.3910E+03 0.2390E-01 0.3920E+03 0.2311E-01 0.3930E+03 0.2239E-01 0.3940E+03 0.2148E-01 0.3950E+03 0.2050E-01 0.3960E+03 0.2029E-01 0.3970E+03 0.2182E-01 0.3980E+03 0.2237E-01 0.3990E+03 0.2091E-01 0.4000E+03 0.1778E-01 0.4010E+03 0.1630E-01 0.4020E+03 0.1490E-01 0.4030E+03 0.1355E-01 0.4040E+03 0.1228E-01 0.4050E+03 0.1107E-01 0.4060E+03 0.9934E-02 0.4070E+03 0.8862E-02 0.4080E+03 0.7865E-02 0.4090E+03 0.6972E-02 0.4100E+03 0.7603E-02 0.4110E+03 0.5710E-02 0.4120E+03 0.3075E-02 0.4130E+03 0.1583E-03 0.4140E+03 0.0000E+00 PHonon/examples/example02/reference/matdyn.modes0000644000700200004540000005746012053145632021171 0ustar marsamoscm diagonalizing the dynamical matrix ... q = 0.0000 0.0000 0.0000 ************************************************************************** omega( 1) = 0.000000 [THz] = 0.000005 [cm-1] ( -0.161320 0.000000 -0.364291 0.000000 -0.584181 0.000000 ) ( -0.161320 0.000000 -0.364291 0.000000 -0.584181 0.000000 ) omega( 2) = 0.000000 [THz] = 0.000008 [cm-1] ( 0.526631 0.000000 -0.451759 0.000000 0.136286 0.000000 ) ( 0.526631 0.000000 -0.451759 0.000000 0.136286 0.000000 ) omega( 3) = 0.000000 [THz] = 0.000009 [cm-1] ( -0.443436 0.000000 -0.403987 0.000000 0.374377 0.000000 ) ( -0.443436 0.000000 -0.403987 0.000000 0.374377 0.000000 ) omega( 4) = 11.258139 [THz] = 375.533589 [cm-1] ( -0.751641 0.000000 -0.238413 0.000000 0.513228 0.000000 ) ( 0.270672 0.000000 0.085854 0.000000 -0.184817 0.000000 ) omega( 5) = 11.258139 [THz] = 375.533589 [cm-1] ( -0.158664 0.000000 -0.730273 0.000000 -0.571608 0.000000 ) ( 0.057136 0.000000 0.262977 0.000000 0.205841 0.000000 ) omega( 6) = 12.308718 [THz] = 410.577361 [cm-1] ( -0.543203 0.000000 0.543203 0.000000 -0.543203 0.000000 ) ( 0.195612 0.000000 -0.195612 0.000000 0.195612 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = -0.1667 0.1667 -0.1667 ************************************************************************** omega( 1) = 1.295589 [THz] = 43.216486 [cm-1] ( -0.278901 -0.005315 0.293786 0.029300 0.572687 0.034615 ) ( -0.281993 0.011657 0.298489 0.011657 0.580483 0.000000 ) omega( 2) = 1.295589 [THz] = 43.216486 [cm-1] ( -0.270126 -0.422673 -0.253858 -0.421690 0.016268 0.000983 ) ( -0.298607 -0.410378 -0.282118 -0.410378 0.016489 0.000000 ) omega( 3) = 3.226438 [THz] = 107.623116 [cm-1] ( -0.317334 -0.219768 0.317334 0.219768 -0.317334 -0.219768 ) ( -0.429342 0.000000 0.429342 0.000000 -0.429342 0.000000 ) omega( 4) = 11.118107 [THz] = 370.862587 [cm-1] ( -0.020898 -0.017199 0.654528 0.023626 0.675426 0.040825 ) ( 0.007794 0.005661 -0.233043 0.005661 -0.240836 0.000000 ) omega( 5) = 11.118107 [THz] = 370.862587 [cm-1] ( -0.768563 -0.016980 -0.403384 0.005093 0.365179 0.022072 ) ( 0.273413 -0.010471 0.143202 -0.010471 -0.130212 0.000000 ) omega( 6) = 12.264217 [THz] = 409.092974 [cm-1] ( -0.451563 -0.312728 0.451563 0.312728 -0.451563 -0.312728 ) ( 0.177834 0.000000 -0.177834 0.000000 0.177834 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = -0.3333 0.3333 -0.3333 ************************************************************************** omega( 1) = 1.990074 [THz] = 66.382163 [cm-1] ( -0.186901 0.008952 -0.557605 -0.008112 -0.370704 -0.017064 ) ( -0.192462 0.018117 -0.575849 0.018117 -0.383387 0.000000 ) omega( 2) = 1.990074 [THz] = 66.382163 [cm-1] ( 0.536072 0.009520 0.106686 -0.010245 -0.429387 -0.019765 ) ( 0.553693 -0.015641 0.109616 -0.015641 -0.444077 0.000000 ) omega( 3) = 5.553786 [THz] = 185.255588 [cm-1] ( 0.061118 0.295263 -0.061118 -0.295263 0.061118 0.295263 ) ( 0.492359 0.000000 -0.492359 0.000000 0.492359 0.000000 ) omega( 4) = 10.937659 [THz] = 364.843456 [cm-1] ( -0.385093 -0.017726 0.385093 0.017726 0.770186 0.035452 ) ( 0.134372 0.000000 -0.134372 0.000000 -0.268743 0.000000 ) omega( 5) = 10.937659 [THz] = 364.843456 [cm-1] ( -0.667698 0.003471 -0.667698 0.003471 0.000000 0.000000 ) ( 0.232433 -0.011910 0.232433 -0.011910 0.000000 0.000000 ) omega( 6) = 11.909639 [THz] = 397.265443 [cm-1] ( 0.114283 0.552099 -0.114283 -0.552099 0.114283 0.552099 ) ( -0.124336 0.000000 0.124336 0.000000 -0.124336 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.5000 -0.5000 0.5000 ************************************************************************** omega( 1) = 2.011139 [THz] = 67.084836 [cm-1] ( 0.420571 0.000000 0.538624 0.000000 0.118053 0.000000 ) ( 0.436928 0.000000 0.559572 0.000000 0.122644 0.000000 ) omega( 2) = 2.011139 [THz] = 67.084836 [cm-1] ( 0.379132 0.000000 -0.174659 0.000000 -0.553791 0.000000 ) ( 0.393877 0.000000 -0.181452 0.000000 -0.575330 0.000000 ) omega( 3) = 6.492946 [THz] = 216.582799 [cm-1] ( 0.141651 0.000000 -0.141651 0.000000 0.141651 0.000000 ) ( -0.559704 0.000000 0.559704 0.000000 -0.559704 0.000000 ) omega( 4) = 10.940268 [THz] = 364.930477 [cm-1] ( -0.027753 0.000000 -0.681552 0.000000 -0.653800 0.000000 ) ( 0.009620 0.000000 0.236244 0.000000 0.226624 0.000000 ) omega( 5) = 10.940268 [THz] = 364.930477 [cm-1] ( -0.770966 0.000000 -0.361448 0.000000 0.409517 0.000000 ) ( 0.267237 0.000000 0.125288 0.000000 -0.141950 0.000000 ) omega( 6) = 11.551076 [THz] = 385.304981 [cm-1] ( 0.574967 0.000000 -0.574967 0.000000 0.574967 0.000000 ) ( 0.052401 0.000000 -0.052401 0.000000 0.052401 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.0000 0.3333 0.0000 ************************************************************************** omega( 1) = 1.789809 [THz] = 59.701985 [cm-1] ( -0.190004 -0.463839 0.000000 0.000000 0.442727 -0.222688 ) ( 0.073618 -0.654358 0.000000 0.000000 0.263725 0.000000 ) omega( 2) = 1.789809 [THz] = 59.701985 [cm-1] ( -0.224054 -0.442037 0.000000 0.000000 -0.428270 0.260447 ) ( 0.029484 -0.262072 0.000000 0.000000 -0.658486 0.000000 ) omega( 3) = 3.292159 [THz] = 109.815347 [cm-1] ( 0.000000 0.000000 0.516787 -0.410331 0.000000 0.000000 ) ( 0.000000 0.000000 0.743216 -0.110407 0.000000 0.000000 ) omega( 4) = 10.965322 [THz] = 365.766204 [cm-1] ( -0.183466 -0.317773 0.000000 0.000000 -0.750922 0.433545 ) ( 0.000000 0.000000 0.000000 0.000000 0.336921 0.000000 ) omega( 5) = 10.965322 [THz] = 365.766204 [cm-1] ( -0.032782 -0.866470 0.000000 0.000000 0.366670 -0.013873 ) ( -0.157308 0.297942 0.000000 0.000000 0.000000 0.000000 ) omega( 6) = 12.382894 [THz] = 413.051628 [cm-1] ( 0.000000 0.000000 0.746702 -0.592884 0.000000 0.000000 ) ( 0.000000 0.000000 -0.298264 0.044308 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = -0.1667 0.5000 -0.1667 ************************************************************************** omega( 1) = 2.311129 [THz] = 77.091471 [cm-1] ( 0.295640 -0.399196 0.000000 0.000000 -0.295640 0.399196 ) ( 0.503229 0.000000 0.000000 0.000000 -0.503229 0.000000 ) omega( 2) = 2.839413 [THz] = 94.713259 [cm-1] ( 0.409866 0.068135 0.352006 -0.086703 0.409866 0.068135 ) ( 0.426220 0.000000 0.362176 0.169739 0.426220 0.000000 ) omega( 3) = 4.919010 [THz] = 164.081586 [cm-1] ( -0.134925 -0.208095 0.426680 0.161681 -0.134925 -0.208095 ) ( -0.318256 0.000000 0.594167 0.336420 -0.318256 0.000000 ) omega( 4) = 10.713959 [THz] = 357.381570 [cm-1] ( -0.396526 0.535420 0.000000 0.000000 0.396526 -0.535420 ) ( 0.236838 0.000000 0.000000 0.000000 -0.236838 0.000000 ) omega( 5) = 10.869773 [THz] = 362.578993 [cm-1] ( -0.602030 -0.208432 -0.259659 0.122693 -0.602030 -0.208432 ) ( 0.212050 0.000000 0.073408 0.102159 0.212050 0.000000 ) omega( 6) = 11.987472 [THz] = 399.861668 [cm-1] ( -0.066610 -0.201728 0.763189 0.516749 -0.066610 -0.201728 ) ( 0.044476 0.000000 -0.166322 -0.169208 0.044476 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.6667 -0.3333 0.6667 ************************************************************************** omega( 1) = 2.344634 [THz] = 78.209100 [cm-1] ( 0.277322 -0.405886 0.000000 0.000000 -0.277322 0.405886 ) ( 0.508281 0.000000 0.000000 0.000000 -0.508281 0.000000 ) omega( 2) = 3.281657 [THz] = 109.465021 [cm-1] ( -0.323159 -0.065319 -0.477389 0.151096 -0.323159 -0.065319 ) ( -0.336192 0.000000 -0.506216 -0.222640 -0.336192 0.000000 ) omega( 3) = 6.094392 [THz] = 203.288392 [cm-1] ( 0.087170 -0.224569 -0.007668 0.128689 0.087170 -0.224569 ) ( -0.499105 0.000000 0.527931 0.300663 -0.499105 0.000000 ) omega( 4) = 10.727185 [THz] = 357.822764 [cm-1] ( -0.376717 0.551359 0.000000 0.000000 0.376717 -0.551359 ) ( 0.232567 0.000000 0.000000 0.000000 -0.232567 0.000000 ) omega( 5) = 10.836491 [THz] = 361.468850 [cm-1] ( -0.452231 -0.460838 -0.270361 0.060777 -0.452231 -0.460838 ) ( 0.146019 0.000000 0.064302 0.206555 0.146019 0.000000 ) omega( 6) = 11.308983 [THz] = 377.229564 [cm-1] ( 0.251936 0.036819 -0.689815 0.603913 0.251936 0.036819 ) ( 0.076250 0.000000 0.111761 -0.075306 0.076250 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.5000 -0.1667 0.5000 ************************************************************************** omega( 1) = 2.388914 [THz] = 79.686114 [cm-1] ( -0.255611 0.415196 0.000000 0.000000 0.255611 -0.415196 ) ( -0.512128 0.000000 0.000000 0.000000 0.512128 0.000000 ) omega( 2) = 3.287824 [THz] = 109.670736 [cm-1] ( 0.254528 0.079238 0.552548 -0.181203 0.254528 0.079238 ) ( 0.273820 0.000000 0.535546 0.288037 0.273820 0.000000 ) omega( 3) = 5.804094 [THz] = 193.605012 [cm-1] ( 0.141424 0.180360 -0.245882 -0.176064 0.141424 0.180360 ) ( -0.533374 0.000000 0.404490 0.266258 -0.533374 0.000000 ) omega( 4) = 10.791978 [THz] = 359.984016 [cm-1] ( -0.350668 0.569600 0.000000 0.000000 0.350668 -0.569600 ) ( 0.229321 0.000000 0.000000 0.000000 -0.229321 0.000000 ) omega( 5) = 10.806594 [THz] = 360.471585 [cm-1] ( -0.564214 -0.230723 -0.379419 0.168609 -0.564214 -0.230723 ) ( 0.064389 0.000000 0.242055 0.132623 0.064389 0.000000 ) omega( 6) = 11.341903 [THz] = 378.327677 [cm-1] ( 0.193538 0.302197 -0.816128 -0.163512 0.193538 0.302197 ) ( 0.148585 0.000000 -0.006751 0.073743 0.148585 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.3333 0.0000 0.3333 ************************************************************************** omega( 1) = 1.873554 [THz] = 62.495448 [cm-1] ( -0.246317 0.426633 0.000000 0.000000 0.246317 -0.426633 ) ( -0.507260 0.000000 0.000000 0.000000 0.507260 0.000000 ) omega( 2) = 2.893798 [THz] = 96.527359 [cm-1] ( 0.062140 -0.107630 -0.581665 -0.335824 0.062140 -0.107630 ) ( -0.136608 0.000000 0.000000 -0.693306 -0.136608 0.000000 ) omega( 3) = 4.314403 [THz] = 143.913958 [cm-1] ( -0.204246 0.353764 -0.189186 -0.109227 -0.204246 0.353764 ) ( -0.531201 0.000000 0.000000 0.232805 -0.531201 0.000000 ) omega( 4) = 10.966554 [THz] = 365.807282 [cm-1] ( -0.333733 0.578042 0.000000 0.000000 0.333733 -0.578042 ) ( 0.233429 0.000000 0.000000 0.000000 -0.233429 0.000000 ) omega( 5) = 11.041994 [THz] = 368.323734 [cm-1] ( 0.125962 -0.218172 -0.758460 -0.437897 0.125962 -0.218172 ) ( 0.063666 0.000000 0.000000 0.312964 0.063666 0.000000 ) omega( 6) = 11.863826 [THz] = 395.737264 [cm-1] ( -0.319079 0.552661 -0.287213 -0.165823 -0.319079 0.552661 ) ( 0.191996 0.000000 0.000000 -0.042353 0.191996 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.0000 0.6667 0.0000 ************************************************************************** omega( 1) = 2.754260 [THz] = 91.872826 [cm-1] ( 0.161760 -0.230196 0.000000 0.000000 0.094599 0.639881 ) ( 0.492330 0.432154 0.000000 0.000000 -0.270742 0.000000 ) omega( 2) = 2.754260 [THz] = 91.872826 [cm-1] ( 0.609033 0.217890 0.000000 0.000000 0.257382 -0.113627 ) ( 0.203474 0.178604 0.000000 0.000000 0.655092 0.000000 ) omega( 3) = 5.632562 [THz] = 187.883301 [cm-1] ( 0.000000 0.000000 -0.300527 0.372269 0.000000 0.000000 ) ( 0.000000 0.000000 -0.867518 -0.136058 0.000000 0.000000 ) omega( 4) = 10.461607 [THz] = 348.963976 [cm-1] ( -0.279295 -0.040188 0.000000 0.000000 -0.572917 0.691624 ) ( 0.065684 -0.206563 0.000000 0.000000 0.258493 0.000000 ) omega( 5) = 10.461607 [THz] = 348.963976 [cm-1] ( -0.707684 -0.552957 0.000000 0.000000 0.264219 -0.099041 ) ( -0.078332 0.246338 0.000000 0.000000 0.216755 0.000000 ) omega( 6) = 12.307159 [THz] = 410.525352 [cm-1] ( 0.000000 0.000000 0.530602 0.825466 0.000000 0.000000 ) ( 0.000000 0.000000 0.088207 -0.171136 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.8333 -0.1667 0.8333 ************************************************************************** omega( 1) = 2.793635 [THz] = 93.186257 [cm-1] ( -0.228807 -0.439283 0.000000 0.000000 0.228807 0.439283 ) ( 0.504656 0.000000 0.000000 0.000000 -0.504656 0.000000 ) omega( 2) = 3.583281 [THz] = 119.526180 [cm-1] ( 0.431823 0.200793 0.139419 -0.132216 0.431823 0.200793 ) ( 0.484655 0.000000 0.078772 0.183080 0.484655 0.000000 ) omega( 3) = 6.124604 [THz] = 204.296167 [cm-1] ( 0.096940 -0.070287 0.221164 0.109350 0.096940 -0.070287 ) ( -0.211845 0.000000 0.264350 0.866496 -0.211845 0.000000 ) omega( 4) = 10.451391 [THz] = 348.623185 [cm-1] ( -0.580570 -0.328445 0.060933 0.022164 -0.580570 -0.328445 ) ( 0.210329 0.000000 -0.021350 0.130341 0.210329 0.000000 ) omega( 5) = 10.471290 [THz] = 349.286972 [cm-1] ( -0.307983 -0.591291 0.000000 0.000000 0.307983 0.591291 ) ( -0.235630 0.000000 0.000000 0.000000 0.235630 0.000000 ) omega( 6) = 11.790454 [THz] = 393.289816 [cm-1] ( 0.015992 0.028495 -0.586907 0.798164 0.015992 0.028495 ) ( 0.049709 0.000000 0.106293 0.009927 0.049709 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.6667 0.0000 0.6667 ************************************************************************** omega( 1) = 2.802464 [THz] = 93.480763 [cm-1] ( -0.243419 -0.421613 0.000000 0.000000 0.243419 0.421613 ) ( 0.512825 0.000000 0.000000 0.000000 -0.512825 0.000000 ) omega( 2) = 4.188548 [THz] = 139.715836 [cm-1] ( 0.196119 0.339689 0.382998 -0.221124 0.196119 0.339689 ) ( 0.375027 0.000000 0.000000 0.464138 0.375027 0.000000 ) omega( 3) = 5.980352 [THz] = 199.484382 [cm-1] ( 0.057355 0.099341 -0.106324 0.061386 0.057355 0.099341 ) ( -0.465557 0.000000 0.000000 0.724655 -0.465557 0.000000 ) omega( 4) = 10.314523 [THz] = 344.057729 [cm-1] ( -0.338646 -0.586553 0.125087 -0.072219 -0.338646 -0.586553 ) ( 0.095364 0.000000 0.000000 0.208562 0.095364 0.000000 ) omega( 5) = 10.557970 [THz] = 352.178308 [cm-1] ( -0.334545 -0.579448 0.000000 0.000000 0.334545 0.579448 ) ( -0.228734 0.000000 0.000000 0.000000 0.228734 0.000000 ) omega( 6) = 11.260870 [THz] = 375.624702 [cm-1] ( -0.000689 -0.001193 -0.843954 0.487257 -0.000689 -0.001193 ) ( 0.135997 0.000000 0.000000 0.115445 0.135997 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.0000 -1.0000 0.0000 ************************************************************************** omega( 1) = 2.841162 [THz] = 94.771593 [cm-1] ( 0.023036 0.000000 0.000000 0.000000 0.707359 0.000000 ) ( 0.706105 0.000000 0.000000 0.000000 0.022995 0.000000 ) omega( 2) = 2.841162 [THz] = 94.771593 [cm-1] ( 0.707359 0.000000 0.000000 0.000000 -0.023036 0.000000 ) ( -0.022995 0.000000 0.000000 0.000000 0.706105 0.000000 ) omega( 3) = 6.563548 [THz] = 218.937847 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 ) omega( 4) = 10.442346 [THz] = 348.321488 [cm-1] ( 0.940145 0.000000 0.000000 0.000000 0.031225 0.000000 ) ( -0.011264 0.000000 0.000000 0.000000 -0.339155 0.000000 ) omega( 5) = 10.442346 [THz] = 348.321488 [cm-1] ( -0.031225 0.000000 0.000000 0.000000 0.940145 0.000000 ) ( -0.339155 0.000000 0.000000 0.000000 0.011264 0.000000 ) omega( 6) = 12.210183 [THz] = 407.290574 [cm-1] ( 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.6667 -0.3333 1.0000 ************************************************************************** omega( 1) = 3.040219 [THz] = 101.411456 [cm-1] ( -0.314626 -0.544948 -0.137855 -0.238772 0.086716 -0.050065 ) ( 0.000000 -0.546049 0.000000 -0.352462 -0.309194 0.000000 ) omega( 2) = 3.542465 [THz] = 118.164689 [cm-1] ( 0.131295 0.227410 -0.092252 -0.159786 0.533970 -0.308288 ) ( 0.000000 -0.418278 0.000000 0.087031 0.578193 0.000000 ) omega( 3) = 5.567325 [THz] = 185.707223 [cm-1] ( 0.048124 0.083353 -0.176271 -0.305310 -0.224124 0.129398 ) ( 0.000000 0.290348 0.000000 -0.761510 0.367798 0.000000 ) omega( 4) = 10.472413 [THz] = 349.324432 [cm-1] ( -0.471775 -0.817138 0.035768 0.061952 0.046499 -0.026846 ) ( 0.000000 0.166378 0.000000 0.119950 0.244222 0.000000 ) omega( 5) = 10.812160 [THz] = 360.657239 [cm-1] ( -0.000103 -0.000178 -0.135475 -0.234649 0.785970 -0.453780 ) ( 0.000000 0.253686 0.000000 -0.059562 -0.187129 0.000000 ) omega( 6) = 11.432232 [THz] = 381.340753 [cm-1] ( -0.003450 -0.005975 -0.470174 -0.814365 -0.237533 0.137140 ) ( 0.000000 0.032267 0.000000 0.198400 -0.008123 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.5000 -0.1667 0.8333 ************************************************************************** omega( 1) = 3.210760 [THz] = 107.100152 [cm-1] ( 0.013288 0.606651 -0.061851 0.232217 -0.071960 -0.229286 ) ( -0.440216 0.267180 -0.163566 0.314336 0.354346 0.000000 ) omega( 2) = 3.950671 [THz] = 131.781074 [cm-1] ( 0.241902 0.236671 0.141485 -0.402088 0.398899 -0.150240 ) ( 0.110520 -0.431264 0.352819 0.193544 0.402419 0.000000 ) omega( 3) = 5.955642 [THz] = 198.660160 [cm-1] ( -0.134429 0.060310 0.111558 -0.088424 -0.140221 0.024535 ) ( 0.293108 0.211684 -0.199732 -0.603016 0.635233 0.000000 ) omega( 4) = 10.435863 [THz] = 348.105243 [cm-1] ( -0.040072 -0.893213 0.167940 0.175975 0.151508 -0.190306 ) ( -0.053133 0.033939 -0.083162 0.179464 0.197796 0.000000 ) omega( 5) = 10.822757 [THz] = 361.010711 [cm-1] ( 0.041606 0.020849 0.263022 0.620901 -0.654821 0.160959 ) ( -0.016312 -0.275870 0.077136 -0.009154 0.077678 0.000000 ) omega( 6) = 10.898949 [THz] = 363.552219 [cm-1] ( -0.123550 -0.170074 -0.671420 -0.073233 -0.137909 0.661172 ) ( -0.009437 0.021193 0.098029 0.108898 0.146522 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = -0.3333 -1.0000 0.0000 ************************************************************************** omega( 1) = 3.479739 [THz] = 116.072362 [cm-1] ( 0.627802 0.362462 0.000000 0.000000 0.000000 0.000000 ) ( 0.000000 0.000000 0.000000 0.258600 0.638445 0.000000 ) omega( 2) = 3.714488 [THz] = 123.902817 [cm-1] ( 0.000000 0.000000 0.153415 0.207463 -0.494710 0.365828 ) ( -0.297235 0.683012 0.000000 0.000000 0.000000 0.000000 ) omega( 3) = 6.149407 [THz] = 205.123485 [cm-1] ( -0.119590 -0.069045 0.000000 0.000000 0.000000 0.000000 ) ( 0.000000 0.000000 0.000000 -0.897046 0.419809 0.000000 ) omega( 4) = 10.427849 [THz] = 347.837907 [cm-1] ( 0.000000 0.000000 0.083423 0.040495 0.418110 -0.861353 ) ( 0.019571 0.272530 0.000000 0.000000 0.000000 0.000000 ) omega( 5) = 10.515894 [THz] = 350.774808 [cm-1] ( 0.808075 0.466543 0.000000 0.000000 0.000000 0.000000 ) ( 0.000000 0.000000 0.000000 -0.193580 -0.303115 0.000000 ) omega( 6) = 11.314696 [THz] = 377.420156 [cm-1] ( 0.000000 0.000000 0.655131 -0.745383 -0.001206 -0.001060 ) ( -0.120914 -0.024189 0.000000 0.000000 0.000000 0.000000 ) ************************************************************************** PHonon/examples/example02/reference/alas.ph.out0000644000700200004540000040210412053145632020710 0ustar marsamoscm Program PHONON v.4.1a starts ... Today is 10Jul2009 at 21: 6:31 Parallel version (MPI) Number of processors in use: 1 Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 Dynamical matrices for ( 4, 4, 4,) uniform grid of q-points ( 8q-points): N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 25 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 2 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Electric field: Dielectric constant Born effective charges in two ways Atomic displacements: There are 2 irreducible representations Representation 1 3 modes -T_2 G_15 P_4 To be done Representation 2 3 modes -T_2 G_15 P_4 To be done PHONON : 0.46s CPU time, 1.12s wall time Alpha used in Ewald sum = 0.7000 Electric Fields Calculation iter # 1 total cpu time : 0.9 secs av.it.: 6.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.133E-05 iter # 2 total cpu time : 1.1 secs av.it.: 9.3 thresh= 0.115E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.651E-07 iter # 3 total cpu time : 1.4 secs av.it.: 9.3 thresh= 0.255E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.640E-09 iter # 4 total cpu time : 1.6 secs av.it.: 9.7 thresh= 0.253E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.311E-11 iter # 5 total cpu time : 1.8 secs av.it.: 8.8 thresh= 0.176E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.154E-13 End of electric fields calculation Dielectric constant in cartesian axis ( 13.742907430 0.000000000 0.000000000 ) ( 0.000000000 13.742907430 0.000000000 ) ( 0.000000000 0.000000000 13.742907430 ) Effective charges (d Force / dE) in cartesian axis atom 1 Al Ex ( 1.88286 0.00000 0.00000 ) Ey ( 0.00000 1.88286 0.00000 ) Ez ( 0.00000 0.00000 1.88286 ) atom 2 As Ex ( -3.23368 0.00000 0.00000 ) Ey ( 0.00000 -3.23368 0.00000 ) Ez ( 0.00000 0.00000 -3.23368 ) Representation # 1 modes # 1 2 3 Self-consistent Calculation iter # 1 total cpu time : 2.0 secs av.it.: 5.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.466E-06 iter # 2 total cpu time : 2.2 secs av.it.: 9.8 thresh= 0.683E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.227E-07 iter # 3 total cpu time : 2.4 secs av.it.: 9.7 thresh= 0.151E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.378E-10 iter # 4 total cpu time : 2.6 secs av.it.: 9.5 thresh= 0.615E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.725E-12 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 4 5 6 Self-consistent Calculation iter # 1 total cpu time : 2.8 secs av.it.: 5.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.291E-07 iter # 2 total cpu time : 3.0 secs av.it.: 9.8 thresh= 0.171E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.325E-09 iter # 3 total cpu time : 3.2 secs av.it.: 9.0 thresh= 0.180E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.301E-10 iter # 4 total cpu time : 3.4 secs av.it.: 9.5 thresh= 0.549E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.128E-11 iter # 5 total cpu time : 3.7 secs av.it.: 9.5 thresh= 0.113E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.454E-15 End of self-consistent calculation Convergence has been achieved Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Dielectric constant in cartesian axis ( 13.74291 0.00000 0.00000 ) ( 0.00000 13.74291 0.00000 ) ( 0.00000 0.00000 13.74291 ) Effective charges (d Force / dE) in cartesian axis atom 1 Al Ex ( 1.88286 0.00000 0.00000 ) Ey ( 0.00000 1.88286 0.00000 ) Ez ( 0.00000 0.00000 1.88286 ) atom 2 As Ex ( -3.23368 0.00000 0.00000 ) Ey ( 0.00000 -3.23368 0.00000 ) Ez ( 0.00000 0.00000 -3.23368 ) Effective charges (d P / du) in cartesian axis atom 1 Al Px ( 1.88300 0.00000 0.00000 ) Py ( 0.00000 1.88300 0.00000 ) Pz ( 0.00000 0.00000 1.88300 ) atom 2 As Px ( -3.23817 0.00000 0.00000 ) Py ( 0.00000 -3.23817 0.00000 ) Pz ( 0.00000 0.00000 -3.23817 ) Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** omega( 1) = 0.188700 [THz] = 6.294386 [cm-1] omega( 2) = 0.188700 [THz] = 6.294386 [cm-1] omega( 3) = 0.188700 [THz] = 6.294386 [cm-1] omega( 4) = 11.258389 [THz] = 375.541944 [cm-1] omega( 5) = 11.258389 [THz] = 375.541944 [cm-1] omega( 6) = 11.258389 [THz] = 375.541944 [cm-1] ************************************************************************** Mode symmetry, T_d (-43m) point group: omega( 1 - 3) = 6.3 [cm-1] --> T_2 G_15 P_4 I+R omega( 4 - 6) = 375.5 [cm-1] --> T_2 G_15 P_4 I+R ************************************************************************** Calculation of q = -0.2500000 0.2500000 -0.2500000 Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 531 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 20 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1875000 k( 2) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.3750000 k( 4) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1875000 k( 8) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0000000 k( 9) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 10) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 11) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.1875000 k( 12) = ( -0.5000000 0.5000000 -1.0000000), wk = 0.0000000 k( 13) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.1875000 k( 14) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 15) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.3750000 k( 16) = ( -0.5000000 0.0000000 -1.0000000), wk = 0.0000000 k( 17) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1875000 k( 18) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0000000 k( 19) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1875000 k( 20) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 331, 4) NL pseudopotentials 0.04 Mb ( 331, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 331, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 3.36 secs per-process dynamical memory: 11.8 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 10.0 total cpu time spent up to now is 4.11 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.0000 0.5000 0.0000 band energies (ev): -6.1428 1.9398 3.7849 3.7849 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.0000 0.5000 0.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.5000 0.5000-0.5000 band energies (ev): -5.4216 -0.6402 4.3485 4.3485 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.5000 0.0000-0.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.0000 0.0000 0.0000 band energies (ev): -6.9795 5.1763 5.1763 5.1763 k =-0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.5000 0.5000-1.0000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k =-0.7500-0.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-1.0000 0.0000 0.0000 band energies (ev): -4.8214 -0.4470 2.9275 2.9275 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.5000 0.0000-1.0000 band energies (ev): -4.7849 -0.0517 1.7950 2.1911 k = 0.2500-0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.0000 0.0000 0.5000 band energies (ev): -6.1428 1.9398 3.7849 3.7849 k =-0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.5000 0.5000 0.5000 band energies (ev): -5.4216 -0.6402 4.3485 4.3485 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( -0.2500000 0.2500000 -0.2500000 ) 6 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 20 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 2 modes -E L_3 To be done Representation 2 1 modes -A_1 L_1 To be done Representation 3 2 modes -E L_3 To be done Representation 4 1 modes -A_1 L_1 To be done PHONON : 4.65s CPU time, 5.68s wall time Alpha used in Ewald sum = 0.7000 Representation # 1 modes # 1 2 Self-consistent Calculation iter # 1 total cpu time : 5.1 secs av.it.: 5.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.131E-05 iter # 2 total cpu time : 5.7 secs av.it.: 9.2 thresh= 0.114E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.908E-07 iter # 3 total cpu time : 6.3 secs av.it.: 9.2 thresh= 0.301E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.891E-10 iter # 4 total cpu time : 6.9 secs av.it.: 9.2 thresh= 0.944E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.165E-11 iter # 5 total cpu time : 7.5 secs av.it.: 9.0 thresh= 0.128E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.186E-13 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 7.7 secs av.it.: 6.2 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.308E-02 iter # 2 total cpu time : 8.0 secs av.it.: 7.6 thresh= 0.555E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.296E-01 iter # 3 total cpu time : 8.2 secs av.it.: 6.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.633E-05 iter # 4 total cpu time : 8.5 secs av.it.: 7.2 thresh= 0.252E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.138E-06 iter # 5 total cpu time : 8.7 secs av.it.: 7.6 thresh= 0.372E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.452E-08 iter # 6 total cpu time : 9.0 secs av.it.: 7.0 thresh= 0.673E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.477E-09 iter # 7 total cpu time : 9.2 secs av.it.: 7.2 thresh= 0.219E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.369E-10 iter # 8 total cpu time : 9.5 secs av.it.: 7.2 thresh= 0.608E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.208E-12 End of self-consistent calculation Convergence has been achieved Representation # 3 modes # 4 5 Self-consistent Calculation iter # 1 total cpu time : 9.9 secs av.it.: 5.1 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.111E-06 iter # 2 total cpu time : 10.5 secs av.it.: 9.4 thresh= 0.333E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.448E-08 iter # 3 total cpu time : 11.1 secs av.it.: 9.2 thresh= 0.670E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.132E-09 iter # 4 total cpu time : 11.7 secs av.it.: 9.1 thresh= 0.115E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.694E-11 iter # 5 total cpu time : 12.3 secs av.it.: 8.8 thresh= 0.263E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.116E-14 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 12.5 secs av.it.: 5.6 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.651E-03 iter # 2 total cpu time : 12.8 secs av.it.: 7.6 thresh= 0.255E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.593E-02 iter # 3 total cpu time : 13.0 secs av.it.: 6.2 thresh= 0.770E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.221E-06 iter # 4 total cpu time : 13.3 secs av.it.: 8.2 thresh= 0.470E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.685E-08 iter # 5 total cpu time : 13.6 secs av.it.: 8.2 thresh= 0.828E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.435E-09 iter # 6 total cpu time : 13.8 secs av.it.: 7.5 thresh= 0.209E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.111E-08 iter # 7 total cpu time : 14.1 secs av.it.: 6.9 thresh= 0.333E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.145E-10 iter # 8 total cpu time : 14.3 secs av.it.: 7.8 thresh= 0.381E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.334E-12 End of self-consistent calculation Convergence has been achieved Number of q in the star = 4 List of q in the star: 1 -0.250000000 0.250000000 -0.250000000 2 0.250000000 0.250000000 0.250000000 3 0.250000000 -0.250000000 -0.250000000 4 -0.250000000 -0.250000000 0.250000000 In addition there is the -q list: 1 0.250000000 -0.250000000 0.250000000 2 -0.250000000 -0.250000000 -0.250000000 3 -0.250000000 0.250000000 0.250000000 4 0.250000000 0.250000000 -0.250000000 Diagonalizing the dynamical matrix q = ( -0.250000000 0.250000000 -0.250000000 ) ************************************************************************** omega( 1) = 1.765419 [THz] = 58.888443 [cm-1] omega( 2) = 1.765419 [THz] = 58.888443 [cm-1] omega( 3) = 4.536094 [THz] = 151.308805 [cm-1] omega( 4) = 11.004569 [THz] = 367.075336 [cm-1] omega( 5) = 11.004569 [THz] = 367.075336 [cm-1] omega( 6) = 12.136043 [THz] = 404.817495 [cm-1] ************************************************************************** Mode symmetry, C_3v (3m) point group: omega( 1 - 2) = 58.9 [cm-1] --> E L_3 omega( 3 - 3) = 151.3 [cm-1] --> A_1 L_1 omega( 4 - 5) = 367.1 [cm-1] --> E L_3 omega( 6 - 6) = 404.8 [cm-1] --> A_1 L_1 ************************************************************************** Calculation of q = 0.5000000 -0.5000000 0.5000000 Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 537 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 10 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.3750000 k( 2) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.7500000 k( 4) = ( 0.7500000 -0.2500000 1.2500000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 6) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 7) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.3750000 k( 8) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 9) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.3750000 k( 10) = ( -0.2500000 -0.7500000 0.7500000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 14.03 secs per-process dynamical memory: 11.8 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 10.4 total cpu time spent up to now is 14.40 secs End of band structure calculation k = 0.2500 0.2500 0.2500 ( 311 PWs) bands (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500-0.2500 0.7500 ( 311 PWs) bands (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500 0.7500 ( 311 PWs) bands (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.2500 1.2500 ( 311 PWs) bands (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.2500-0.2500 ( 311 PWs) bands (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500-0.2500 0.2500 ( 311 PWs) bands (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.2500 0.2500-0.7500 ( 311 PWs) bands (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500-0.2500 ( 311 PWs) bands (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.7500-0.2500 0.2500 ( 311 PWs) bands (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.7500 0.7500 ( 311 PWs) bands (ev): -5.1817 -0.0414 2.3126 3.5087 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.5000000 -0.5000000 0.5000000 ) 7 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 10 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 2 modes -E L_3 To be done Representation 2 1 modes -A_1 L_1 To be done Representation 3 2 modes -E L_3 To be done Representation 4 1 modes -A_1 L_1 To be done PHONON : 14.93s CPU time, 16.59s wall time Alpha used in Ewald sum = 0.7000 Representation # 1 modes # 1 2 Self-consistent Calculation iter # 1 total cpu time : 15.2 secs av.it.: 6.2 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.154E-05 iter # 2 total cpu time : 15.5 secs av.it.: 9.2 thresh= 0.124E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.130E-06 iter # 3 total cpu time : 15.8 secs av.it.: 9.1 thresh= 0.361E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.894E-10 iter # 4 total cpu time : 16.1 secs av.it.: 9.2 thresh= 0.946E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.703E-12 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 16.2 secs av.it.: 6.2 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.357E-03 iter # 2 total cpu time : 16.4 secs av.it.: 8.2 thresh= 0.189E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.102E-02 iter # 3 total cpu time : 16.5 secs av.it.: 7.4 thresh= 0.320E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.527E-07 iter # 4 total cpu time : 16.6 secs av.it.: 8.0 thresh= 0.229E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.809E-08 iter # 5 total cpu time : 16.8 secs av.it.: 7.4 thresh= 0.899E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.426E-10 iter # 6 total cpu time : 16.9 secs av.it.: 8.4 thresh= 0.653E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.455E-11 iter # 7 total cpu time : 17.1 secs av.it.: 8.2 thresh= 0.213E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.812E-14 End of self-consistent calculation Convergence has been achieved Representation # 3 modes # 4 5 Self-consistent Calculation iter # 1 total cpu time : 17.3 secs av.it.: 4.7 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.148E-06 iter # 2 total cpu time : 17.6 secs av.it.: 9.1 thresh= 0.385E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.889E-08 iter # 3 total cpu time : 17.9 secs av.it.: 8.9 thresh= 0.943E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.147E-09 iter # 4 total cpu time : 18.2 secs av.it.: 8.9 thresh= 0.121E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.752E-11 iter # 5 total cpu time : 18.5 secs av.it.: 8.2 thresh= 0.274E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.259E-14 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 18.6 secs av.it.: 5.4 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.580E-04 iter # 2 total cpu time : 18.7 secs av.it.: 8.2 thresh= 0.762E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.145E-03 iter # 3 total cpu time : 18.9 secs av.it.: 7.4 thresh= 0.120E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.674E-06 iter # 4 total cpu time : 19.0 secs av.it.: 7.6 thresh= 0.821E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.403E-08 iter # 5 total cpu time : 19.2 secs av.it.: 7.8 thresh= 0.635E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.715E-10 iter # 6 total cpu time : 19.3 secs av.it.: 8.4 thresh= 0.846E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.122E-11 iter # 7 total cpu time : 19.5 secs av.it.: 8.0 thresh= 0.111E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.232E-13 End of self-consistent calculation Convergence has been achieved Number of q in the star = 4 List of q in the star: 1 0.500000000 -0.500000000 0.500000000 2 -0.500000000 -0.500000000 -0.500000000 3 -0.500000000 0.500000000 0.500000000 4 0.500000000 0.500000000 -0.500000000 Diagonalizing the dynamical matrix q = ( 0.500000000 -0.500000000 0.500000000 ) ************************************************************************** omega( 1) = 2.020063 [THz] = 67.382495 [cm-1] omega( 2) = 2.020063 [THz] = 67.382495 [cm-1] omega( 3) = 6.496297 [THz] = 216.694587 [cm-1] omega( 4) = 10.940520 [THz] = 364.938883 [cm-1] omega( 5) = 10.940520 [THz] = 364.938883 [cm-1] omega( 6) = 11.550811 [THz] = 385.296143 [cm-1] ************************************************************************** Mode symmetry, C_3v (3m) point group: omega( 1 - 2) = 67.4 [cm-1] --> E L_3 omega( 3 - 3) = 216.7 [cm-1] --> A_1 L_1 omega( 4 - 5) = 364.9 [cm-1] --> E L_3 omega( 6 - 6) = 385.3 [cm-1] --> A_1 L_1 ************************************************************************** Calculation of q = 0.0000000 0.5000000 0.0000000 Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 531 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 24 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 2) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.2500000 k( 4) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.1250000 k( 6) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 8) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0000000 k( 9) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 10) = ( 0.2500000 0.7500000 -0.2500000), wk = 0.0000000 k( 11) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.1250000 k( 12) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 13) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.2500000 k( 14) = ( -0.2500000 0.2500000 0.7500000), wk = 0.0000000 k( 15) = ( 0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 16) = ( 0.2500000 1.2500000 0.2500000), wk = 0.0000000 k( 17) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.2500000 k( 18) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.0000000 k( 19) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.2500000 k( 20) = ( 0.2500000 0.7500000 -0.7500000), wk = 0.0000000 k( 21) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 22) = ( -0.2500000 1.2500000 0.2500000), wk = 0.0000000 k( 23) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 24) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 19.14 secs per-process dynamical memory: 11.8 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 10.3 total cpu time spent up to now is 20.03 secs End of band structure calculation k = 0.2500 0.2500 0.2500 ( 311 PWs) bands (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.7500 0.2500 ( 311 PWs) bands (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500 0.7500 ( 311 PWs) bands (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.7500 ( 311 PWs) bands (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500 0.2500 ( 311 PWs) bands (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.2500 0.2500 0.2500 ( 311 PWs) bands (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.2500-0.2500-0.2500 ( 311 PWs) bands (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.2500 0.2500-0.2500 ( 311 PWs) bands (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.2500-0.2500 ( 311 PWs) bands (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.7500-0.2500 ( 311 PWs) bands (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.7500 0.2500 ( 311 PWs) bands (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500 0.2500 ( 311 PWs) bands (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.2500-0.2500 0.7500 ( 311 PWs) bands (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.2500 0.7500 ( 311 PWs) bands (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.2500 ( 311 PWs) bands (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 1.2500 0.2500 ( 311 PWs) bands (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.7500 ( 311 PWs) bands (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.2500-0.7500 ( 311 PWs) bands (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500-0.7500 ( 311 PWs) bands (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500-0.7500 ( 311 PWs) bands (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.7500 0.2500 ( 311 PWs) bands (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 1.2500 0.2500 ( 311 PWs) bands (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.7500-0.2500 ( 311 PWs) bands (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.2500 ( 311 PWs) bands (ev): -6.3573 1.7036 4.6971 4.6971 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.5000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 24 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A_1 D_1 S_1 To be done Representation 2 1 modes -B_1 D_3 S_3 To be done Representation 3 1 modes -B_2 D_4 S_4 To be done Representation 4 1 modes -A_1 D_1 S_1 To be done Representation 5 1 modes -B_2 D_4 S_4 To be done Representation 6 1 modes -B_1 D_3 S_3 To be done PHONON : 20.59s CPU time, 22.42s wall time Alpha used in Ewald sum = 0.7000 Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 20.9 secs av.it.: 6.5 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.192E-02 iter # 2 total cpu time : 21.2 secs av.it.: 7.9 thresh= 0.438E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.160E-01 iter # 3 total cpu time : 21.5 secs av.it.: 6.9 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.211E-05 iter # 4 total cpu time : 21.8 secs av.it.: 8.2 thresh= 0.145E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.258E-07 iter # 5 total cpu time : 22.2 secs av.it.: 8.7 thresh= 0.161E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.730E-10 iter # 6 total cpu time : 22.5 secs av.it.: 8.2 thresh= 0.854E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.786E-10 iter # 7 total cpu time : 22.8 secs av.it.: 7.1 thresh= 0.887E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.355E-10 iter # 8 total cpu time : 23.1 secs av.it.: 7.2 thresh= 0.596E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.451E-14 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 23.4 secs av.it.: 5.7 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.877E-05 iter # 2 total cpu time : 23.7 secs av.it.: 8.3 thresh= 0.296E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.118E-05 iter # 3 total cpu time : 24.1 secs av.it.: 8.1 thresh= 0.109E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.385E-09 iter # 4 total cpu time : 24.4 secs av.it.: 8.0 thresh= 0.196E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.153E-10 iter # 5 total cpu time : 24.7 secs av.it.: 8.1 thresh= 0.391E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.667E-13 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 25.0 secs av.it.: 4.9 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.109E-05 iter # 2 total cpu time : 25.3 secs av.it.: 8.4 thresh= 0.105E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.126E-06 iter # 3 total cpu time : 25.6 secs av.it.: 8.2 thresh= 0.355E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.660E-09 iter # 4 total cpu time : 26.0 secs av.it.: 7.9 thresh= 0.257E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.212E-10 iter # 5 total cpu time : 26.3 secs av.it.: 7.9 thresh= 0.460E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.377E-14 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 26.5 secs av.it.: 5.7 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.375E-03 iter # 2 total cpu time : 26.9 secs av.it.: 7.9 thresh= 0.194E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.291E-02 iter # 3 total cpu time : 27.2 secs av.it.: 6.8 thresh= 0.539E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.569E-06 iter # 4 total cpu time : 27.5 secs av.it.: 7.8 thresh= 0.754E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.566E-08 iter # 5 total cpu time : 27.8 secs av.it.: 8.7 thresh= 0.752E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.549E-10 iter # 6 total cpu time : 28.2 secs av.it.: 8.2 thresh= 0.741E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.229E-10 iter # 7 total cpu time : 28.5 secs av.it.: 7.7 thresh= 0.478E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.423E-10 iter # 8 total cpu time : 28.8 secs av.it.: 7.1 thresh= 0.651E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.157E-13 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 29.1 secs av.it.: 5.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.877E-05 iter # 2 total cpu time : 29.4 secs av.it.: 8.4 thresh= 0.296E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.118E-05 iter # 3 total cpu time : 29.7 secs av.it.: 8.0 thresh= 0.109E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.385E-09 iter # 4 total cpu time : 30.1 secs av.it.: 8.0 thresh= 0.196E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.153E-10 iter # 5 total cpu time : 30.4 secs av.it.: 8.2 thresh= 0.391E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.666E-13 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 30.7 secs av.it.: 4.9 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.110E-05 iter # 2 total cpu time : 31.0 secs av.it.: 8.4 thresh= 0.105E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.126E-06 iter # 3 total cpu time : 31.3 secs av.it.: 8.2 thresh= 0.355E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.660E-09 iter # 4 total cpu time : 31.7 secs av.it.: 7.9 thresh= 0.257E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.211E-10 iter # 5 total cpu time : 32.0 secs av.it.: 7.8 thresh= 0.459E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.369E-14 End of self-consistent calculation Convergence has been achieved Number of q in the star = 6 List of q in the star: 1 0.000000000 0.500000000 0.000000000 2 -0.500000000 0.000000000 0.000000000 3 0.000000000 0.000000000 -0.500000000 4 0.500000000 0.000000000 0.000000000 5 0.000000000 -0.500000000 0.000000000 6 0.000000000 0.000000000 0.500000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.500000000 0.000000000 ) ************************************************************************** omega( 1) = 2.424105 [THz] = 80.859973 [cm-1] omega( 2) = 2.424105 [THz] = 80.859973 [cm-1] omega( 3) = 4.608239 [THz] = 153.715339 [cm-1] omega( 4) = 10.666431 [THz] = 355.796193 [cm-1] omega( 5) = 10.666431 [THz] = 355.796193 [cm-1] omega( 6) = 12.370773 [THz] = 412.647327 [cm-1] ************************************************************************** Mode symmetry, C_2v (mm2) point group: omega( 1 - 2) = 80.9 [cm-1] --> B_1 D_3 S_3 omega( 1 - 2) = 80.9 [cm-1] --> B_2 D_4 S_4 omega( 3 - 3) = 153.7 [cm-1] --> A_1 D_1 S_1 omega( 4 - 5) = 355.8 [cm-1] --> B_1 D_3 S_3 omega( 4 - 5) = 355.8 [cm-1] --> B_2 D_4 S_4 omega( 6 - 6) = 412.6 [cm-1] --> A_1 D_1 S_1 ************************************************************************** Calculation of q = 0.7500000 -0.2500000 0.7500000 Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 97 645 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 40 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 2) = ( 1.0000000 0.0000000 1.0000000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 4) = ( 1.0000000 0.0000000 1.5000000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.5000000 -0.5000000 1.0000000), wk = 0.0000000 k( 9) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0625000 k( 10) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0000000 k( 11) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 12) = ( 1.0000000 0.0000000 0.5000000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 14) = ( 1.0000000 -0.5000000 1.0000000), wk = 0.0000000 k( 15) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 16) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0000000 k( 17) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.1250000 k( 18) = ( 0.5000000 -1.0000000 1.0000000), wk = 0.0000000 k( 19) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 20) = ( 0.5000000 -0.5000000 1.5000000), wk = 0.0000000 k( 21) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.1250000 k( 22) = ( 0.0000000 -0.5000000 1.0000000), wk = 0.0000000 k( 23) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0625000 k( 24) = ( 1.0000000 0.5000000 1.0000000), wk = 0.0000000 k( 25) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0625000 k( 26) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0000000 k( 27) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 28) = ( 0.5000000 -0.5000000 0.0000000), wk = 0.0000000 k( 29) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 30) = ( 1.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 31) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 32) = ( 1.0000000 -0.5000000 1.5000000), wk = 0.0000000 k( 33) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 34) = ( 0.5000000 0.0000000 1.5000000), wk = 0.0000000 k( 35) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 36) = ( 0.5000000 0.5000000 1.0000000), wk = 0.0000000 k( 37) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0625000 k( 38) = ( 0.5000000 -1.0000000 0.5000000), wk = 0.0000000 k( 39) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0625000 k( 40) = ( 1.0000000 -1.0000000 1.0000000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 331, 4) NL pseudopotentials 0.04 Mb ( 331, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 331, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 31.70 secs per-process dynamical memory: 11.8 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 9.9 total cpu time spent up to now is 33.31 secs End of band structure calculation k = 0.2500 0.2500 0.2500 ( 311 PWs) bands (ev): -6.3573 1.7036 4.6971 4.6971 k = 1.0000 0.0000 1.0000 ( 302 PWs) bands (ev): -4.8214 -0.4470 2.9275 2.9275 k = 0.2500 0.2500 0.7500 ( 311 PWs) bands (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000 0.0000 1.5000 ( 308 PWs) bands (ev): -4.7849 -0.0517 1.7950 2.1911 k =-0.2500 0.2500-0.2500 ( 311 PWs) bands (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.5000 0.0000 0.5000 ( 315 PWs) bands (ev): -5.5285 0.5006 2.1486 4.2665 k =-0.2500-0.2500 0.2500 ( 311 PWs) bands (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.5000-0.5000 1.0000 ( 315 PWs) bands (ev): -5.5285 0.5006 2.1486 4.2665 k =-0.2500-0.2500-0.2500 ( 311 PWs) bands (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.5000-0.5000 0.5000 ( 302 PWs) bands (ev): -5.4216 -0.6402 4.3485 4.3485 k = 0.2500 0.2500-0.2500 ( 311 PWs) bands (ev): -6.3573 1.7036 4.6971 4.6971 k = 1.0000 0.0000 0.5000 ( 308 PWs) bands (ev): -4.7849 -0.0517 1.7950 2.1911 k = 0.2500-0.2500 0.2500 ( 311 PWs) bands (ev): -6.3573 1.7036 4.6971 4.6971 k = 1.0000-0.5000 1.0000 ( 311 PWs) bands (ev): -6.1428 1.9398 3.7849 3.7849 k =-0.2500 0.2500-0.7500 ( 311 PWs) bands (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000 0.0000 0.0000 ( 311 PWs) bands (ev): -6.1428 1.9398 3.7849 3.7849 k =-0.2500-0.7500 0.2500 ( 311 PWs) bands (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000-1.0000 1.0000 ( 311 PWs) bands (ev): -6.1428 1.9398 3.7849 3.7849 k =-0.2500-0.2500 0.7500 ( 311 PWs) bands (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000-0.5000 1.5000 ( 302 PWs) bands (ev): -5.4216 -0.6402 4.3485 4.3485 k =-0.7500-0.2500 0.2500 ( 311 PWs) bands (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.0000-0.5000 1.0000 ( 308 PWs) bands (ev): -4.7849 -0.0517 1.7950 2.1911 k = 0.2500 0.7500 0.2500 ( 311 PWs) bands (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000 0.5000 1.0000 ( 311 PWs) bands (ev): -6.1428 1.9398 3.7849 3.7849 k =-0.2500 0.7500-0.2500 ( 311 PWs) bands (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000 0.5000 0.5000 ( 302 PWs) bands (ev): -5.4216 -0.6402 4.3485 4.3485 k =-0.2500-0.2500-0.7500 ( 311 PWs) bands (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000-0.5000 0.0000 ( 315 PWs) bands (ev): -5.5285 0.5006 2.1486 4.2665 k = 0.2500 0.2500-0.7500 ( 311 PWs) bands (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000 0.0000 0.0000 ( 302 PWs) bands (ev): -4.8214 -0.4470 2.9275 2.9275 k = 0.2500-0.2500 0.7500 ( 311 PWs) bands (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000-0.5000 1.5000 ( 315 PWs) bands (ev): -5.5285 0.5006 2.1486 4.2665 k =-0.2500 0.2500 0.7500 ( 311 PWs) bands (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000 0.0000 1.5000 ( 315 PWs) bands (ev): -5.5285 0.5006 2.1486 4.2665 k =-0.2500 0.7500 0.2500 ( 311 PWs) bands (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000 0.5000 1.0000 ( 315 PWs) bands (ev): -5.5285 0.5006 2.1486 4.2665 k =-0.2500-0.7500-0.2500 ( 311 PWs) bands (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000-1.0000 0.5000 ( 315 PWs) bands (ev): -5.5285 0.5006 2.1486 4.2665 k = 0.2500-0.7500 0.2500 ( 311 PWs) bands (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000-1.0000 1.0000 ( 331 PWs) bands (ev): -6.9795 5.1763 5.1763 5.1763 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.7500000 -0.2500000 0.7500000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A' To be done Representation 2 1 modes -A' To be done Representation 3 1 modes -A'' To be done Representation 4 1 modes -A'' To be done Representation 5 1 modes -A' To be done Representation 6 1 modes -A' To be done PHONON : 33.90s CPU time, 36.20s wall time Alpha used in Ewald sum = 0.7000 Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 34.4 secs av.it.: 6.3 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.109E-03 iter # 2 total cpu time : 35.0 secs av.it.: 8.7 thresh= 0.104E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.231E-03 iter # 3 total cpu time : 35.6 secs av.it.: 7.8 thresh= 0.152E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.103E-05 iter # 4 total cpu time : 36.2 secs av.it.: 8.5 thresh= 0.102E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.752E-08 iter # 5 total cpu time : 36.8 secs av.it.: 8.7 thresh= 0.867E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.608E-09 iter # 6 total cpu time : 37.4 secs av.it.: 8.6 thresh= 0.246E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.989E-11 iter # 7 total cpu time : 38.0 secs av.it.: 8.5 thresh= 0.314E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.332E-12 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 38.5 secs av.it.: 5.6 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.325E-04 iter # 2 total cpu time : 39.1 secs av.it.: 8.8 thresh= 0.570E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.642E-04 iter # 3 total cpu time : 39.7 secs av.it.: 7.8 thresh= 0.801E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.265E-06 iter # 4 total cpu time : 40.3 secs av.it.: 8.2 thresh= 0.515E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.388E-08 iter # 5 total cpu time : 40.9 secs av.it.: 8.5 thresh= 0.623E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.275E-09 iter # 6 total cpu time : 41.5 secs av.it.: 8.7 thresh= 0.166E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.166E-10 iter # 7 total cpu time : 42.2 secs av.it.: 8.8 thresh= 0.408E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.736E-12 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 42.6 secs av.it.: 4.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.137E-05 iter # 2 total cpu time : 43.2 secs av.it.: 8.4 thresh= 0.117E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.199E-06 iter # 3 total cpu time : 43.8 secs av.it.: 8.2 thresh= 0.446E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.673E-09 iter # 4 total cpu time : 44.4 secs av.it.: 7.8 thresh= 0.259E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.180E-10 iter # 5 total cpu time : 45.0 secs av.it.: 7.5 thresh= 0.425E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.653E-14 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 45.5 secs av.it.: 5.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.102E-04 iter # 2 total cpu time : 46.1 secs av.it.: 8.4 thresh= 0.320E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.164E-05 iter # 3 total cpu time : 46.7 secs av.it.: 8.2 thresh= 0.128E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.397E-09 iter # 4 total cpu time : 47.2 secs av.it.: 8.1 thresh= 0.199E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.143E-10 iter # 5 total cpu time : 47.8 secs av.it.: 8.2 thresh= 0.378E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.569E-13 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 48.3 secs av.it.: 6.3 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.154E-03 iter # 2 total cpu time : 49.0 secs av.it.: 8.8 thresh= 0.124E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.333E-03 iter # 3 total cpu time : 49.5 secs av.it.: 7.8 thresh= 0.182E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.113E-05 iter # 4 total cpu time : 50.1 secs av.it.: 8.3 thresh= 0.106E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.638E-08 iter # 5 total cpu time : 50.7 secs av.it.: 8.8 thresh= 0.799E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.557E-09 iter # 6 total cpu time : 51.3 secs av.it.: 8.5 thresh= 0.236E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.126E-10 iter # 7 total cpu time : 51.9 secs av.it.: 8.4 thresh= 0.356E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.435E-12 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 52.4 secs av.it.: 5.3 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.954E-05 iter # 2 total cpu time : 53.0 secs av.it.: 8.9 thresh= 0.309E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.111E-04 iter # 3 total cpu time : 53.6 secs av.it.: 8.2 thresh= 0.333E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.392E-06 iter # 4 total cpu time : 54.2 secs av.it.: 8.2 thresh= 0.626E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.296E-08 iter # 5 total cpu time : 54.8 secs av.it.: 8.6 thresh= 0.544E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.212E-09 iter # 6 total cpu time : 55.4 secs av.it.: 8.6 thresh= 0.146E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.107E-10 iter # 7 total cpu time : 56.0 secs av.it.: 8.7 thresh= 0.327E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.286E-12 End of self-consistent calculation Convergence has been achieved Number of q in the star = 12 List of q in the star: 1 0.750000000 -0.250000000 0.750000000 2 -0.750000000 -0.250000000 -0.750000000 3 0.250000000 -0.750000000 0.750000000 4 0.750000000 -0.750000000 0.250000000 5 -0.250000000 -0.750000000 -0.750000000 6 -0.750000000 0.250000000 0.750000000 7 0.750000000 0.750000000 -0.250000000 8 -0.750000000 -0.750000000 -0.250000000 9 -0.750000000 0.750000000 0.250000000 10 0.750000000 0.250000000 -0.750000000 11 -0.250000000 0.750000000 0.750000000 12 0.250000000 0.750000000 -0.750000000 In addition there is the -q list: 1 -0.750000000 0.250000000 -0.750000000 2 0.750000000 0.250000000 0.750000000 3 -0.250000000 0.750000000 -0.750000000 4 -0.750000000 0.750000000 -0.250000000 5 0.250000000 0.750000000 0.750000000 6 0.750000000 -0.250000000 -0.750000000 7 -0.750000000 -0.750000000 0.250000000 8 0.750000000 0.750000000 0.250000000 9 0.750000000 -0.750000000 -0.250000000 10 -0.750000000 -0.250000000 0.750000000 11 0.250000000 -0.750000000 -0.750000000 12 -0.250000000 -0.750000000 0.750000000 Diagonalizing the dynamical matrix q = ( 0.750000000 -0.250000000 0.750000000 ) ************************************************************************** omega( 1) = 2.623809 [THz] = 87.521418 [cm-1] omega( 2) = 3.806402 [THz] = 126.968763 [cm-1] omega( 3) = 5.905025 [THz] = 196.971732 [cm-1] omega( 4) = 10.568704 [THz] = 352.536371 [cm-1] omega( 5) = 10.588281 [THz] = 353.189374 [cm-1] omega( 6) = 11.477351 [THz] = 382.845757 [cm-1] ************************************************************************** Mode symmetry, C_s (m) point group: omega( 1 - 1) = 87.5 [cm-1] --> A'' omega( 2 - 2) = 127.0 [cm-1] --> A' omega( 3 - 3) = 197.0 [cm-1] --> A' omega( 4 - 4) = 352.5 [cm-1] --> A'' omega( 5 - 5) = 353.2 [cm-1] --> A' omega( 6 - 6) = 382.8 [cm-1] --> A' ************************************************************************** Calculation of q = 0.5000000 0.0000000 0.5000000 Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 537 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 40 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 2) = ( 0.7500000 0.2500000 0.7500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 4) = ( 0.7500000 0.2500000 1.2500000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.0000000 k( 9) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0625000 k( 10) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 11) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 12) = ( 0.7500000 0.2500000 0.2500000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 14) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0000000 k( 15) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 16) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0000000 k( 17) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.1250000 k( 18) = ( 0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 19) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 20) = ( 0.2500000 -0.2500000 1.2500000), wk = 0.0000000 k( 21) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.1250000 k( 22) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.0000000 k( 23) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0625000 k( 24) = ( 0.7500000 0.7500000 0.7500000), wk = 0.0000000 k( 25) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0625000 k( 26) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0000000 k( 27) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 28) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 29) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 30) = ( 0.7500000 0.2500000 -0.2500000), wk = 0.0000000 k( 31) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 32) = ( 0.7500000 -0.2500000 1.2500000), wk = 0.0000000 k( 33) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 34) = ( 0.2500000 0.2500000 1.2500000), wk = 0.0000000 k( 35) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 36) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0000000 k( 37) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0625000 k( 38) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 39) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0625000 k( 40) = ( 0.7500000 -0.7500000 0.7500000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 55.72 secs per-process dynamical memory: 11.8 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 10.3 total cpu time spent up to now is 57.20 secs End of band structure calculation k = 0.2500 0.2500 0.2500 ( 311 PWs) bands (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500 0.2500 0.7500 ( 311 PWs) bands (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500 0.7500 ( 311 PWs) bands (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500 0.2500 1.2500 ( 311 PWs) bands (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.2500-0.2500 ( 311 PWs) bands (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.2500 0.2500 ( 311 PWs) bands (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.2500-0.2500 0.2500 ( 311 PWs) bands (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500-0.2500 0.7500 ( 311 PWs) bands (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.2500 ( 311 PWs) bands (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500-0.2500 0.2500 ( 311 PWs) bands (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.2500-0.2500 ( 311 PWs) bands (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500 0.2500 0.2500 ( 311 PWs) bands (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500 0.2500 ( 311 PWs) bands (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500-0.2500 0.7500 ( 311 PWs) bands (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.2500-0.7500 ( 311 PWs) bands (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500-0.2500 ( 311 PWs) bands (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.2500-0.7500 0.2500 ( 311 PWs) bands (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.7500 0.7500 ( 311 PWs) bands (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500 0.7500 ( 311 PWs) bands (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500 1.2500 ( 311 PWs) bands (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.7500-0.2500 0.2500 ( 311 PWs) bands (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500 0.7500 ( 311 PWs) bands (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.2500 ( 311 PWs) bands (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500 0.7500 0.7500 ( 311 PWs) bands (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.2500 0.7500-0.2500 ( 311 PWs) bands (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.2500 ( 311 PWs) bands (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.7500 ( 311 PWs) bands (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500-0.2500 ( 311 PWs) bands (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.2500-0.7500 ( 311 PWs) bands (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500 0.2500-0.2500 ( 311 PWs) bands (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500 0.7500 ( 311 PWs) bands (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.2500 1.2500 ( 311 PWs) bands (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.2500 0.7500 ( 311 PWs) bands (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500 1.2500 ( 311 PWs) bands (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.7500 0.2500 ( 311 PWs) bands (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.7500 ( 311 PWs) bands (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.7500-0.2500 ( 311 PWs) bands (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.7500 0.2500 ( 311 PWs) bands (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.7500 0.2500 ( 311 PWs) bands (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.7500 0.7500 ( 311 PWs) bands (ev): -6.3573 1.7036 4.6971 4.6971 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.5000000 0.0000000 0.5000000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A' To be done Representation 2 1 modes -A' To be done Representation 3 1 modes -A'' To be done Representation 4 1 modes -A'' To be done Representation 5 1 modes -A' To be done Representation 6 1 modes -A' To be done PHONON : 0m57.79s CPU time, 1m 1.13s wall time Alpha used in Ewald sum = 0.7000 Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 58.3 secs av.it.: 6.2 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.207E-03 iter # 2 total cpu time : 58.8 secs av.it.: 8.7 thresh= 0.144E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.732E-03 iter # 3 total cpu time : 59.3 secs av.it.: 7.7 thresh= 0.271E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.164E-05 iter # 4 total cpu time : 59.9 secs av.it.: 8.3 thresh= 0.128E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.525E-08 iter # 5 total cpu time : 60.5 secs av.it.: 8.5 thresh= 0.725E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.395E-09 iter # 6 total cpu time : 61.0 secs av.it.: 8.6 thresh= 0.199E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.123E-10 iter # 7 total cpu time : 61.6 secs av.it.: 8.3 thresh= 0.351E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.267E-11 iter # 8 total cpu time : 62.2 secs av.it.: 8.2 thresh= 0.163E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.392E-11 iter # 9 total cpu time : 62.7 secs av.it.: 7.6 thresh= 0.198E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.461E-13 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 63.1 secs av.it.: 5.6 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.252E-04 iter # 2 total cpu time : 63.7 secs av.it.: 8.7 thresh= 0.502E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.913E-04 iter # 3 total cpu time : 64.2 secs av.it.: 7.6 thresh= 0.955E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.156E-06 iter # 4 total cpu time : 64.8 secs av.it.: 8.6 thresh= 0.395E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.226E-08 iter # 5 total cpu time : 65.4 secs av.it.: 8.6 thresh= 0.475E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.157E-09 iter # 6 total cpu time : 65.9 secs av.it.: 8.6 thresh= 0.125E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.220E-10 iter # 7 total cpu time : 66.5 secs av.it.: 8.5 thresh= 0.469E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.490E-12 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 66.9 secs av.it.: 4.7 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.675E-06 iter # 2 total cpu time : 67.4 secs av.it.: 8.5 thresh= 0.822E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.495E-07 iter # 3 total cpu time : 68.0 secs av.it.: 8.2 thresh= 0.223E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.583E-09 iter # 4 total cpu time : 68.6 secs av.it.: 7.7 thresh= 0.241E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.252E-10 iter # 5 total cpu time : 69.1 secs av.it.: 7.5 thresh= 0.502E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.425E-14 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 69.5 secs av.it.: 5.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.650E-05 iter # 2 total cpu time : 70.1 secs av.it.: 8.5 thresh= 0.255E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.618E-06 iter # 3 total cpu time : 70.6 secs av.it.: 8.1 thresh= 0.786E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.367E-09 iter # 4 total cpu time : 71.2 secs av.it.: 7.9 thresh= 0.192E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.117E-10 iter # 5 total cpu time : 71.7 secs av.it.: 7.9 thresh= 0.342E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.690E-13 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 72.2 secs av.it.: 6.3 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.277E-03 iter # 2 total cpu time : 72.8 secs av.it.: 8.8 thresh= 0.167E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.100E-02 iter # 3 total cpu time : 73.3 secs av.it.: 7.6 thresh= 0.316E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.109E-05 iter # 4 total cpu time : 73.9 secs av.it.: 8.7 thresh= 0.104E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.655E-08 iter # 5 total cpu time : 74.4 secs av.it.: 8.2 thresh= 0.809E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.429E-09 iter # 6 total cpu time : 75.0 secs av.it.: 8.5 thresh= 0.207E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.937E-11 iter # 7 total cpu time : 75.6 secs av.it.: 8.4 thresh= 0.306E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.100E-11 iter # 8 total cpu time : 76.2 secs av.it.: 8.6 thresh= 0.100E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.236E-11 iter # 9 total cpu time : 76.7 secs av.it.: 7.8 thresh= 0.154E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.359E-14 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 77.1 secs av.it.: 5.7 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.690E-04 iter # 2 total cpu time : 77.7 secs av.it.: 8.5 thresh= 0.831E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.223E-03 iter # 3 total cpu time : 78.2 secs av.it.: 7.5 thresh= 0.149E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.510E-06 iter # 4 total cpu time : 78.8 secs av.it.: 8.2 thresh= 0.714E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.428E-08 iter # 5 total cpu time : 79.3 secs av.it.: 8.0 thresh= 0.654E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.793E-10 iter # 6 total cpu time : 79.9 secs av.it.: 8.8 thresh= 0.891E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.155E-10 iter # 7 total cpu time : 80.4 secs av.it.: 8.7 thresh= 0.393E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.337E-12 End of self-consistent calculation Convergence has been achieved Number of q in the star = 12 List of q in the star: 1 0.500000000 0.000000000 0.500000000 2 -0.500000000 0.000000000 -0.500000000 3 0.000000000 -0.500000000 0.500000000 4 0.500000000 -0.500000000 0.000000000 5 0.000000000 -0.500000000 -0.500000000 6 -0.500000000 0.000000000 0.500000000 7 0.500000000 0.500000000 0.000000000 8 -0.500000000 -0.500000000 0.000000000 9 -0.500000000 0.500000000 0.000000000 10 0.500000000 0.000000000 -0.500000000 11 0.000000000 0.500000000 0.500000000 12 0.000000000 0.500000000 -0.500000000 Diagonalizing the dynamical matrix q = ( 0.500000000 0.000000000 0.500000000 ) ************************************************************************** omega( 1) = 2.518011 [THz] = 83.992359 [cm-1] omega( 2) = 3.828651 [THz] = 127.710907 [cm-1] omega( 3) = 5.426651 [THz] = 181.014811 [cm-1] omega( 4) = 10.718636 [THz] = 357.537575 [cm-1] omega( 5) = 10.737325 [THz] = 358.160994 [cm-1] omega( 6) = 11.302183 [THz] = 377.002749 [cm-1] ************************************************************************** Mode symmetry, C_s (m) point group: omega( 1 - 1) = 84.0 [cm-1] --> A'' omega( 2 - 2) = 127.7 [cm-1] --> A' omega( 3 - 3) = 181.0 [cm-1] --> A' omega( 4 - 4) = 357.5 [cm-1] --> A' omega( 5 - 5) = 358.2 [cm-1] --> A'' omega( 6 - 6) = 377.0 [cm-1] --> A' ************************************************************************** Calculation of q = 0.0000000 -1.0000000 0.0000000 Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 91 609 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 6 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000 k( 2) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 1.0000000 k( 4) = ( 0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( 0.2500000 -0.7500000 -0.2500000), wk = 0.5000000 k( 6) = ( 0.2500000 -1.7500000 -0.2500000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 80.10 secs per-process dynamical memory: 11.8 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 10.3 total cpu time spent up to now is 80.33 secs End of band structure calculation k = 0.2500 0.2500 0.2500 ( 311 PWs) bands (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500-0.7500 0.2500 ( 311 PWs) bands (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500 0.7500 ( 311 PWs) bands (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.7500 0.7500 ( 311 PWs) bands (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.7500-0.2500 ( 311 PWs) bands (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-1.7500-0.2500 ( 311 PWs) bands (ev): -6.3573 1.7036 4.6971 4.6971 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 -1.0000000 0.0000000 ) 9 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 6 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -A_1 X_1 W_1 To be done Representation 2 1 modes -B_2 X_3 W_2 To be done Representation 3 2 modes -E X_5 W_3 To be done Representation 4 2 modes -E X_5 W_3 To be done PHONON : 1m20.85s CPU time, 1m26.70s wall time Alpha used in Ewald sum = 0.7000 Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 80.9 secs av.it.: 6.3 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.153E-03 iter # 2 total cpu time : 81.0 secs av.it.: 8.7 thresh= 0.124E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.247E-03 iter # 3 total cpu time : 81.1 secs av.it.: 8.0 thresh= 0.157E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.295E-08 iter # 4 total cpu time : 81.2 secs av.it.: 8.7 thresh= 0.543E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.122E-09 iter # 5 total cpu time : 81.3 secs av.it.: 8.3 thresh= 0.110E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.650E-11 iter # 6 total cpu time : 81.4 secs av.it.: 8.3 thresh= 0.255E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.654E-14 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 81.5 secs av.it.: 5.7 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.135E-04 iter # 2 total cpu time : 81.6 secs av.it.: 8.7 thresh= 0.368E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.758E-05 iter # 3 total cpu time : 81.7 secs av.it.: 8.3 thresh= 0.275E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.178E-07 iter # 4 total cpu time : 81.8 secs av.it.: 8.3 thresh= 0.133E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.176E-09 iter # 5 total cpu time : 81.9 secs av.it.: 8.0 thresh= 0.133E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.799E-12 End of self-consistent calculation Convergence has been achieved Representation # 3 modes # 3 4 Self-consistent Calculation iter # 1 total cpu time : 82.0 secs av.it.: 6.3 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.367E-05 iter # 2 total cpu time : 82.2 secs av.it.: 9.5 thresh= 0.192E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.838E-06 iter # 3 total cpu time : 82.4 secs av.it.: 9.3 thresh= 0.915E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.106E-09 iter # 4 total cpu time : 82.6 secs av.it.: 9.3 thresh= 0.103E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.206E-11 iter # 5 total cpu time : 82.8 secs av.it.: 9.2 thresh= 0.144E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.109E-13 End of self-consistent calculation Convergence has been achieved Representation # 4 modes # 5 6 Self-consistent Calculation iter # 1 total cpu time : 82.9 secs av.it.: 5.5 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.582E-06 iter # 2 total cpu time : 83.1 secs av.it.: 9.5 thresh= 0.763E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.126E-06 iter # 3 total cpu time : 83.3 secs av.it.: 9.3 thresh= 0.355E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.182E-09 iter # 4 total cpu time : 83.5 secs av.it.: 9.2 thresh= 0.135E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.174E-11 iter # 5 total cpu time : 83.7 secs av.it.: 9.3 thresh= 0.132E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.254E-14 End of self-consistent calculation Convergence has been achieved Number of q in the star = 3 List of q in the star: 1 0.000000000 -1.000000000 0.000000000 2 0.000000000 0.000000000 -1.000000000 3 -1.000000000 0.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 -1.000000000 0.000000000 ) ************************************************************************** omega( 1) = 2.847324 [THz] = 94.977142 [cm-1] omega( 2) = 2.847324 [THz] = 94.977142 [cm-1] omega( 3) = 6.566935 [THz] = 219.050819 [cm-1] omega( 4) = 10.442683 [THz] = 348.332733 [cm-1] omega( 5) = 10.442683 [THz] = 348.332733 [cm-1] omega( 6) = 12.209835 [THz] = 407.278968 [cm-1] ************************************************************************** Mode symmetry, D_2d (-42m) point group: omega( 1 - 2) = 95.0 [cm-1] --> E X_5 W_3 omega( 3 - 3) = 219.1 [cm-1] --> A_1 X_1 W_1 omega( 4 - 5) = 348.3 [cm-1] --> E X_5 W_3 omega( 6 - 6) = 407.3 [cm-1] --> B_2 X_3 W_2 ************************************************************************** Calculation of q = -0.5000000 -1.0000000 0.0000000 Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 91 609 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 16 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.2500000 k( 2) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.2500000 k( 4) = ( -0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.2500000 k( 6) = ( -0.7500000 -1.2500000 -0.2500000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.2500000 k( 8) = ( -0.7500000 -1.2500000 0.7500000), wk = 0.0000000 k( 9) = ( 0.7500000 0.2500000 0.2500000), wk = 0.2500000 k( 10) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 11) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.2500000 k( 12) = ( -0.7500000 -1.2500000 -0.7500000), wk = 0.0000000 k( 13) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.2500000 k( 14) = ( -0.2500000 -0.7500000 -0.7500000), wk = 0.0000000 k( 15) = ( 0.7500000 -0.2500000 0.2500000), wk = 0.2500000 k( 16) = ( 0.2500000 -1.2500000 0.2500000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 83.42 secs per-process dynamical memory: 11.8 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 10.2 total cpu time spent up to now is 84.02 secs End of band structure calculation k = 0.2500 0.2500 0.2500 ( 311 PWs) bands (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.2500-0.7500 0.2500 ( 311 PWs) bands (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500 0.7500 ( 311 PWs) bands (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.7500 0.7500 ( 311 PWs) bands (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.2500 ( 311 PWs) bands (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.7500-1.2500-0.2500 ( 311 PWs) bands (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500 0.7500 ( 311 PWs) bands (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.7500-1.2500 0.7500 ( 311 PWs) bands (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500 0.2500 0.2500 ( 311 PWs) bands (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.7500 0.2500 ( 311 PWs) bands (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.7500 ( 311 PWs) bands (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.7500-1.2500-0.7500 ( 311 PWs) bands (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.2500-0.7500 ( 311 PWs) bands (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.7500-0.7500 ( 311 PWs) bands (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.2500 0.2500 ( 311 PWs) bands (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-1.2500 0.2500 ( 311 PWs) bands (ev): -5.1817 -0.0414 2.3126 3.5087 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( -0.5000000 -1.0000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 16 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -E W_4 To be done Representation 2 1 modes -A W_1 To be done Representation 3 1 modes -E W_4 To be done Representation 4 1 modes -E* W_2 To be done Representation 5 1 modes -B W_3 To be done Representation 6 1 modes -B W_3 To be done PHONON : 1m24.56s CPU time, 1m30.86s wall time Alpha used in Ewald sum = 0.7000 Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 84.7 secs av.it.: 5.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.773E-05 iter # 2 total cpu time : 85.0 secs av.it.: 9.2 thresh= 0.278E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.340E-05 iter # 3 total cpu time : 85.2 secs av.it.: 8.2 thresh= 0.184E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.985E-09 iter # 4 total cpu time : 85.4 secs av.it.: 8.2 thresh= 0.314E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.163E-10 iter # 5 total cpu time : 85.7 secs av.it.: 8.2 thresh= 0.403E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.449E-13 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 85.9 secs av.it.: 6.2 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.699E-04 iter # 2 total cpu time : 86.1 secs av.it.: 9.1 thresh= 0.836E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.744E-04 iter # 3 total cpu time : 86.3 secs av.it.: 8.2 thresh= 0.863E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.783E-09 iter # 4 total cpu time : 86.6 secs av.it.: 9.0 thresh= 0.280E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.802E-10 iter # 5 total cpu time : 86.8 secs av.it.: 8.2 thresh= 0.895E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.194E-12 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 87.0 secs av.it.: 6.2 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.282E-04 iter # 2 total cpu time : 87.3 secs av.it.: 9.2 thresh= 0.531E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.135E-04 iter # 3 total cpu time : 87.5 secs av.it.: 8.2 thresh= 0.368E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.156E-08 iter # 4 total cpu time : 87.7 secs av.it.: 8.8 thresh= 0.395E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.570E-10 iter # 5 total cpu time : 88.0 secs av.it.: 8.8 thresh= 0.755E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.117E-12 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 88.1 secs av.it.: 5.5 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.894E-05 iter # 2 total cpu time : 88.4 secs av.it.: 8.8 thresh= 0.299E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.612E-05 iter # 3 total cpu time : 88.6 secs av.it.: 8.2 thresh= 0.247E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.696E-08 iter # 4 total cpu time : 88.8 secs av.it.: 8.2 thresh= 0.834E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.800E-10 iter # 5 total cpu time : 89.1 secs av.it.: 8.0 thresh= 0.894E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.115E-12 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 89.2 secs av.it.: 6.2 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.501E-04 iter # 2 total cpu time : 89.5 secs av.it.: 9.0 thresh= 0.708E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.310E-04 iter # 3 total cpu time : 89.7 secs av.it.: 8.2 thresh= 0.557E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.521E-09 iter # 4 total cpu time : 90.0 secs av.it.: 8.5 thresh= 0.228E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.494E-10 iter # 5 total cpu time : 90.2 secs av.it.: 8.2 thresh= 0.703E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.958E-13 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 90.4 secs av.it.: 5.5 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.590E-05 iter # 2 total cpu time : 90.6 secs av.it.: 9.0 thresh= 0.243E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.366E-05 iter # 3 total cpu time : 90.8 secs av.it.: 8.2 thresh= 0.191E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.851E-09 iter # 4 total cpu time : 91.1 secs av.it.: 7.9 thresh= 0.292E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.568E-10 iter # 5 total cpu time : 91.3 secs av.it.: 8.0 thresh= 0.754E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.120E-13 End of self-consistent calculation Convergence has been achieved Number of q in the star = 6 List of q in the star: 1 -0.500000000 -1.000000000 0.000000000 2 0.500000000 1.000000000 0.000000000 3 0.000000000 -1.000000000 -0.500000000 4 0.000000000 1.000000000 0.500000000 5 0.000000000 -0.500000000 -1.000000000 6 0.000000000 0.500000000 1.000000000 Diagonalizing the dynamical matrix q = ( -0.500000000 -1.000000000 0.000000000 ) ************************************************************************** omega( 1) = 3.748764 [THz] = 125.046142 [cm-1] omega( 2) = 4.018872 [THz] = 134.056029 [cm-1] omega( 3) = 5.968020 [THz] = 199.073050 [cm-1] omega( 4) = 10.537047 [THz] = 351.480377 [cm-1] omega( 5) = 10.643751 [THz] = 355.039676 [cm-1] omega( 6) = 10.758474 [THz] = 358.866459 [cm-1] ************************************************************************** Mode symmetry, S_4 (-4) point group: omega( 1 - 1) = 125.0 [cm-1] --> B W_3 omega( 2 - 2) = 134.1 [cm-1] --> E W_4 omega( 3 - 3) = 199.1 [cm-1] --> A W_1 omega( 4 - 4) = 351.5 [cm-1] --> B W_3 omega( 5 - 5) = 355.0 [cm-1] --> E* W_2 omega( 6 - 6) = 358.9 [cm-1] --> E W_4 ************************************************************************** PWSCF : 90.91s CPU init_run : 0.51s CPU ( 7 calls, 0.073 s avg) electrons : 5.94s CPU ( 7 calls, 0.849 s avg) Called by init_run: wfcinit : 0.00s CPU ( 7 calls, 0.000 s avg) potinit : 0.03s CPU ( 7 calls, 0.005 s avg) Called by electrons: c_bands : 5.94s CPU ( 7 calls, 0.849 s avg) v_of_rho : 0.02s CPU ( 8 calls, 0.002 s avg) Called by c_bands: init_us_2 : 0.53s CPU ( 3496 calls, 0.000 s avg) cegterg : 4.55s CPU ( 156 calls, 0.029 s avg) Called by *egterg: h_psi : 5.20s CPU ( 1899 calls, 0.003 s avg) g_psi : 0.10s CPU ( 1587 calls, 0.000 s avg) cdiaghg : 0.20s CPU ( 1743 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.74s CPU ( 29538 calls, 0.000 s avg) General routines calbec : 1.69s CPU ( 59903 calls, 0.000 s avg) cft3s : 74.27s CPU ( 262397 calls, 0.000 s avg) davcio : 0.06s CPU ( 16295 calls, 0.000 s avg) Parallel routines PHONON : 1m31.31s CPU time, 1m37.75s wall time INITIALIZATION: phq_setup : 0.06s CPU ( 8 calls, 0.007 s avg) phq_init : 0.26s CPU ( 8 calls, 0.033 s avg) phq_init : 0.26s CPU ( 8 calls, 0.033 s avg) init_vloc : 0.00s CPU ( 8 calls, 0.001 s avg) init_us_1 : 0.23s CPU ( 8 calls, 0.029 s avg) DYNAMICAL MATRIX: dynmat0 : 0.08s CPU ( 8 calls, 0.009 s avg) phqscf : 81.86s CPU ( 8 calls, 10.233 s avg) dynmatrix : 0.01s CPU ( 8 calls, 0.001 s avg) phqscf : 81.86s CPU ( 8 calls, 10.233 s avg) solve_linter : 81.36s CPU ( 38 calls, 2.141 s avg) drhodv : 0.26s CPU ( 38 calls, 0.007 s avg) dynmat0 : 0.08s CPU ( 8 calls, 0.009 s avg) dynmat_us : 0.05s CPU ( 8 calls, 0.007 s avg) d2ionq : 0.01s CPU ( 8 calls, 0.002 s avg) dynmat_us : 0.05s CPU ( 8 calls, 0.007 s avg) phqscf : 81.86s CPU ( 8 calls, 10.233 s avg) solve_linter : 81.36s CPU ( 38 calls, 2.141 s avg) solve_linter : 81.36s CPU ( 38 calls, 2.141 s avg) dvqpsi_us : 1.49s CPU ( 492 calls, 0.003 s avg) ortho : 0.15s CPU ( 2975 calls, 0.000 s avg) cgsolve : 64.50s CPU ( 2975 calls, 0.022 s avg) incdrhoscf : 7.13s CPU ( 2969 calls, 0.002 s avg) vpsifft : 6.08s CPU ( 2459 calls, 0.002 s avg) dv_of_drho : 0.47s CPU ( 287 calls, 0.002 s avg) mix_pot : 0.18s CPU ( 230 calls, 0.001 s avg) psymdvscf : 0.64s CPU ( 225 calls, 0.003 s avg) dvqpsi_us : 1.49s CPU ( 492 calls, 0.003 s avg) dvqpsi_us_on : 0.04s CPU ( 492 calls, 0.000 s avg) cgsolve : 64.50s CPU ( 2975 calls, 0.022 s avg) ch_psi : 63.82s CPU ( 27639 calls, 0.002 s avg) ch_psi : 63.82s CPU ( 27639 calls, 0.002 s avg) h_psiq : 61.55s CPU ( 27639 calls, 0.002 s avg) last : 2.10s CPU ( 27639 calls, 0.000 s avg) h_psiq : 61.55s CPU ( 27639 calls, 0.002 s avg) firstfft : 27.56s CPU ( 98339 calls, 0.000 s avg) secondfft : 30.09s CPU ( 98339 calls, 0.000 s avg) add_vuspsi : 0.74s CPU ( 29538 calls, 0.000 s avg) incdrhoscf : 7.13s CPU ( 2969 calls, 0.002 s avg) General routines calbec : 1.69s CPU ( 59903 calls, 0.000 s avg) cft3s : 74.27s CPU ( 262397 calls, 0.000 s avg) davcio : 0.06s CPU ( 16295 calls, 0.000 s avg) write_rec : 1.52s CPU ( 268 calls, 0.006 s avg) PHonon/examples/example02/reference/q2r.out0000644000700200004540000000705712053145632020076 0ustar marsamoscm reading grid info from file alas.dyn0 reading force constants from file alas.dyn1 macroscopic fields = T 13.74291 0.00000 0.00000 0.00000 13.74291 0.00000 0.00000 0.00000 13.74291 na= 1 1.88286 0.00000 0.00000 0.00000 1.88286 0.00000 0.00000 0.00000 1.88286 na= 2 -3.23368 0.00000 0.00000 0.00000 -3.23368 0.00000 0.00000 0.00000 -3.23368 nqs= 1 q= 0.00000000 0.00000000 0.00000000 reading force constants from file alas.dyn2 nqs= 8 q= -0.25000000 0.25000000 -0.25000000 q= 0.25000000 -0.25000000 0.25000000 q= 0.25000000 0.25000000 0.25000000 q= -0.25000000 -0.25000000 -0.25000000 q= 0.25000000 -0.25000000 -0.25000000 q= -0.25000000 0.25000000 0.25000000 q= -0.25000000 -0.25000000 0.25000000 q= 0.25000000 0.25000000 -0.25000000 reading force constants from file alas.dyn3 nqs= 4 q= 0.50000000 -0.50000000 0.50000000 q= -0.50000000 -0.50000000 -0.50000000 q= -0.50000000 0.50000000 0.50000000 q= 0.50000000 0.50000000 -0.50000000 reading force constants from file alas.dyn4 nqs= 6 q= 0.00000000 0.50000000 0.00000000 q= -0.50000000 0.00000000 0.00000000 q= 0.00000000 0.00000000 -0.50000000 q= 0.50000000 0.00000000 0.00000000 q= 0.00000000 -0.50000000 0.00000000 q= 0.00000000 0.00000000 0.50000000 reading force constants from file alas.dyn5 nqs= 24 q= 0.75000000 -0.25000000 0.75000000 q= -0.75000000 0.25000000 -0.75000000 q= -0.75000000 -0.25000000 -0.75000000 q= 0.75000000 0.25000000 0.75000000 q= 0.25000000 -0.75000000 0.75000000 q= -0.25000000 0.75000000 -0.75000000 q= 0.75000000 -0.75000000 0.25000000 q= -0.75000000 0.75000000 -0.25000000 q= -0.25000000 -0.75000000 -0.75000000 q= 0.25000000 0.75000000 0.75000000 q= -0.75000000 0.25000000 0.75000000 q= 0.75000000 -0.25000000 -0.75000000 q= 0.75000000 0.75000000 -0.25000000 q= -0.75000000 -0.75000000 0.25000000 q= -0.75000000 -0.75000000 -0.25000000 q= 0.75000000 0.75000000 0.25000000 q= -0.75000000 0.75000000 0.25000000 q= 0.75000000 -0.75000000 -0.25000000 q= 0.75000000 0.25000000 -0.75000000 q= -0.75000000 -0.25000000 0.75000000 q= -0.25000000 0.75000000 0.75000000 q= 0.25000000 -0.75000000 -0.75000000 q= 0.25000000 0.75000000 -0.75000000 q= -0.25000000 -0.75000000 0.75000000 reading force constants from file alas.dyn6 nqs= 12 q= 0.50000000 0.00000000 0.50000000 q= -0.50000000 0.00000000 -0.50000000 q= 0.00000000 -0.50000000 0.50000000 q= 0.50000000 -0.50000000 0.00000000 q= 0.00000000 -0.50000000 -0.50000000 q= -0.50000000 0.00000000 0.50000000 q= 0.50000000 0.50000000 0.00000000 q= -0.50000000 -0.50000000 0.00000000 q= -0.50000000 0.50000000 0.00000000 q= 0.50000000 0.00000000 -0.50000000 q= 0.00000000 0.50000000 0.50000000 q= 0.00000000 0.50000000 -0.50000000 reading force constants from file alas.dyn7 nqs= 3 q= 0.00000000 -1.00000000 0.00000000 q= 0.00000000 0.00000000 -1.00000000 q= -1.00000000 0.00000000 0.00000000 reading force constants from file alas.dyn8 nqs= 6 q= -0.50000000 -1.00000000 0.00000000 q= 0.50000000 1.00000000 0.00000000 q= 0.00000000 -1.00000000 -0.50000000 q= 0.00000000 1.00000000 0.50000000 q= 0.00000000 -0.50000000 -1.00000000 q= 0.00000000 0.50000000 1.00000000 q-space grid ok, #points = 64 fft-check success (sum of imaginary terms < 10^-12) PHonon/examples/example02/reference/alas.scf.out0000644000700200004540000002364612053145632021066 0ustar marsamoscm Program PWSCF v.4.1a starts ... Today is 10Jul2009 at 21: 6:30 Parallel version (MPI) Number of processors in use: 1 For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW Current dimensions of program pwscf are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Waiting for input... Subspace diagonalization in iterative solution of the eigenvalue problem: Too few procs for parallel algorithm we need at least 4 procs per pool a serial algorithm will be used Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 2 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000 k( 2) = ( 0.2500000 0.2500000 0.7500000), wk = 1.5000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) Arrays for rho mixing 0.98 Mb ( 8000, 8) Initial potential from superposition of free atoms starting charge 7.99774, renormalised to 8.00000 Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.12 secs per-process dynamical memory: 5.9 Mb Self-consistent Calculation iteration # 1 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.29E-04, avg # of iterations = 2.5 total cpu time spent up to now is 0.16 secs total energy = -16.97639630 Ry Harris-Foulkes estimate = -17.00967678 Ry estimated scf accuracy < 0.07521065 Ry iteration # 2 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.40E-04, avg # of iterations = 2.0 total cpu time spent up to now is 0.19 secs total energy = -16.98754123 Ry Harris-Foulkes estimate = -16.99082534 Ry estimated scf accuracy < 0.00707121 Ry iteration # 3 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.84E-05, avg # of iterations = 2.0 total cpu time spent up to now is 0.21 secs total energy = -16.98873683 Ry Harris-Foulkes estimate = -16.98878468 Ry estimated scf accuracy < 0.00034917 Ry iteration # 4 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-06, avg # of iterations = 2.0 total cpu time spent up to now is 0.24 secs total energy = -16.98877116 Ry Harris-Foulkes estimate = -16.98877962 Ry estimated scf accuracy < 0.00001396 Ry iteration # 5 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-07, avg # of iterations = 2.5 total cpu time spent up to now is 0.26 secs total energy = -16.98877620 Ry Harris-Foulkes estimate = -16.98877770 Ry estimated scf accuracy < 0.00000247 Ry iteration # 6 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-08, avg # of iterations = 2.0 total cpu time spent up to now is 0.29 secs total energy = -16.98877679 Ry Harris-Foulkes estimate = -16.98877680 Ry estimated scf accuracy < 0.00000005 Ry iteration # 7 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.69E-10, avg # of iterations = 2.0 total cpu time spent up to now is 0.32 secs total energy = -16.98877678 Ry Harris-Foulkes estimate = -16.98877680 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-10, avg # of iterations = 1.5 total cpu time spent up to now is 0.34 secs End of self-consistent calculation k = 0.2500 0.2500 0.2500 ( 311 PWs) bands (ev): -6.3574 1.7035 4.6970 4.6970 k = 0.2500 0.2500 0.7500 ( 311 PWs) bands (ev): -5.1818 -0.0415 2.3126 3.5086 ! total energy = -16.98877679 Ry Harris-Foulkes estimate = -16.98877679 Ry estimated scf accuracy < 9.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 3.42285864 Ry hartree contribution = 1.56217255 Ry xc contribution = -4.83634205 Ry ewald contribution = -17.13746592 Ry convergence has been achieved in 8 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -5.04 -0.00003429 0.00000000 0.00000000 -5.04 0.00 0.00 0.00000000 -0.00003429 0.00000000 0.00 -5.04 0.00 0.00000000 0.00000000 -0.00003429 0.00 0.00 -5.04 Writing output data file alas.save PWSCF : 0.43s CPU time, 0.69s wall time init_run : 0.09s CPU electrons : 0.22s CPU forces : 0.01s CPU stress : 0.02s CPU Called by init_run: wfcinit : 0.02s CPU potinit : 0.00s CPU Called by electrons: c_bands : 0.14s CPU ( 9 calls, 0.016 s avg) sum_band : 0.04s CPU ( 9 calls, 0.004 s avg) v_of_rho : 0.02s CPU ( 9 calls, 0.002 s avg) mix_rho : 0.01s CPU ( 9 calls, 0.001 s avg) Called by c_bands: init_us_2 : 0.00s CPU ( 42 calls, 0.000 s avg) cegterg : 0.14s CPU ( 18 calls, 0.008 s avg) Called by *egterg: h_psi : 0.14s CPU ( 56 calls, 0.002 s avg) g_psi : 0.00s CPU ( 36 calls, 0.000 s avg) cdiaghg : 0.01s CPU ( 52 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.00s CPU ( 56 calls, 0.000 s avg) General routines calbec : 0.00s CPU ( 60 calls, 0.000 s avg) cft3s : 0.16s CPU ( 541 calls, 0.000 s avg) davcio : 0.00s CPU ( 60 calls, 0.000 s avg) Parallel routines PHonon/examples/example02/run_example0000755000700200004540000001036412053145632017143 0ustar marsamoscm#!/bin/sh # run from directory where this script is cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname EXAMPLE_DIR=`pwd` # check whether echo has the -e option if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi $ECHO $ECHO "$EXAMPLE_DIR : starting" $ECHO $ECHO "This example shows how to calculate interatomic force constants in" $ECHO "real space for AlAs in zincblende structure." # set the needed environment variables . ../../../environment_variables # required executables and pseudopotentials BIN_LIST="pw.x ph.x q2r.x matdyn.x" PSEUDO_LIST="Al.pz-vbc.UPF As.pz-bhs.UPF" $ECHO $ECHO " executables directory: $BIN_DIR" $ECHO " pseudo directory: $PSEUDO_DIR" $ECHO " temporary directory: $TMP_DIR" $ECHO " checking that needed directories and files exist...\c" # check for directories for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do if test ! -d $DIR ; then $ECHO $ECHO "ERROR: $DIR not existent or not a directory" $ECHO "Aborting" exit 1 fi done for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do if test ! -d $DIR ; then mkdir $DIR fi done cd $EXAMPLE_DIR/results # check for executables for FILE in $BIN_LIST ; do if test ! -x $BIN_DIR/$FILE ; then $ECHO $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable" $ECHO "Aborting" exit 1 fi done # check for pseudopotentials for FILE in $PSEUDO_LIST ; do if test ! -r $PSEUDO_DIR/$FILE ; then $ECHO $ECHO "Downloading $FILE to $PSEUDO_DIR...\c" $WGET $PSEUDO_DIR/$FILE $NETWORK_PSEUDO/$FILE 2> /dev/null fi if test $? != 0; then $ECHO $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable" $ECHO "Aborting" exit 1 fi done $ECHO " done" # how to run executables PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX" PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX" Q2R_COMMAND="$PARA_PREFIX $BIN_DIR/q2r.x $PARA_POSTFIX" MATDYN_COMMAND="$PARA_PREFIX $BIN_DIR/matdyn.x $PARA_POSTFIX" $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO " running ph.x as: $PH_COMMAND" $ECHO " running q2r.x as: $Q2R_COMMAND" $ECHO " running matdyn.x as: $MATDYN_COMMAND" $ECHO # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/* $ECHO " done" # self-consistent calculation cat > alas.scf.in << EOF &control calculation='scf' restart_mode='from_scratch', tstress = .true. tprnfor = .true. prefix='alas', pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' / &system ibrav= 2, celldm(1) =10.50, nat= 2, ntyp= 2, ecutwfc =16.0 / &electrons conv_thr = 1.0d-8 mixing_beta = 0.7 / ATOMIC_SPECIES Al 26.98 Al.pz-vbc.UPF As 74.92 As.pz-bhs.UPF ATOMIC_POSITIONS Al 0.00 0.00 0.00 As 0.25 0.25 0.25 K_POINTS 2 0.25 0.25 0.25 1.0 0.25 0.25 0.75 3.0 EOF $ECHO " running the scf calculation...\c" $PW_COMMAND < alas.scf.in > alas.scf.out check_failure $? $ECHO " done" # phonon calculation on a (444) uniform grid of q-points cat > alas.ph.in << EOF phonons of AlAs &inputph tr2_ph=1.0d-12, prefix='alas', ldisp=.true., nq1=4, nq2=4, nq3=4 amass(1)=26.98, amass(2)=74.92, outdir='$TMP_DIR/', fildyn='alas.dyn', / EOF $ECHO " running the phonon calculation ...\c" $PH_COMMAND < alas.ph.in > alas.ph.out check_failure $? $ECHO " done" cat > q2r.in < C(R)...\c" $Q2R_COMMAND < q2r.in > q2r.out check_failure $? $ECHO " done" cat > matdyn.in < matdyn.out check_failure $? $ECHO " done" cat > phdos.in < phdos.out check_failure $? $ECHO " done" $ECHO $ECHO "$EXAMPLE_DIR: done" PHonon/examples/example02/run_xml_example0000755000700200004540000001316112053145632020021 0ustar marsamoscm#!/bin/sh # run from directory where this script is cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname EXAMPLE_DIR=`pwd` # check whether echo has the -e option if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi $ECHO $ECHO "$EXAMPLE_DIR : starting" $ECHO $ECHO "This example shows how to calculate interatomic force constants in" $ECHO "real space for AlAs in zincblende structure." # set the needed environment variables . ../../../environment_variables # required executables and pseudopotentials BIN_LIST="pw.x ph.x q2r.x matdyn.x" PSEUDO_LIST="Al.pz-vbc.UPF As.pz-bhs.UPF" $ECHO $ECHO " executables directory: $BIN_DIR" $ECHO " pseudo directory: $PSEUDO_DIR" $ECHO " temporary directory: $TMP_DIR" $ECHO " checking that needed directories and files exist...\c" # check for directories for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do if test ! -d $DIR ; then $ECHO $ECHO "ERROR: $DIR not existent or not a directory" $ECHO "Aborting" exit 1 fi done for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do if test ! -d $DIR ; then mkdir $DIR fi done cd $EXAMPLE_DIR/results # check for executables for FILE in $BIN_LIST ; do if test ! -x $BIN_DIR/$FILE ; then $ECHO $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable" $ECHO "Aborting" exit 1 fi done # check for pseudopotentials for FILE in $PSEUDO_LIST ; do if test ! -r $PSEUDO_DIR/$FILE ; then $ECHO $ECHO "Downloading $FILE to $PSEUDO_DIR...\c" $WGET $PSEUDO_DIR/$FILE \ http://www.quantum-espresso.org/pseudo/1.3/UPF/$FILE 2> /dev/null fi if test $? != 0; then $ECHO $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable" $ECHO "Aborting" exit 1 fi done $ECHO " done" # how to run executables PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX" PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX" Q2R_COMMAND="$PARA_PREFIX $BIN_DIR/q2r.x $PARA_POSTFIX" MATDYN_COMMAND="$PARA_PREFIX $BIN_DIR/matdyn.x $PARA_POSTFIX" $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO " running ph.x as: $PH_COMMAND" $ECHO " running q2r.x as: $Q2R_COMMAND" $ECHO " running matdyn.x as: $MATDYN_COMMAND" $ECHO # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/* $ECHO " done" # self-consistent calculation cat > alas.scf.xml << EOF 0.0 0.0 0.0 0.0 0.0 26.98 Al.pz-vbc.UPF 74.92 As.pz-bhs.UPF 0.00 0.00 0.00 0.25 0.25 0.25 from_scratch $PSEUDO_DIR/ $TMP_DIR/ true true 16.0 0.7 1.0d-8 0.25 0.25 0.25 1.0 0.25 0.25 0.75 3.0 EOF $ECHO " running the scf calculation...\c" $PW_COMMAND < alas.scf.xml > alas.scf.out check_failure $? $ECHO " done" # phonon calculation on a (444) uniform grid of q-points cat > alas.ph.in << EOF phonons of AlAs &inputph tr2_ph=1.0d-12, prefix='alas', ldisp=.true., nq1=4, nq2=4, nq3=4 amass(1)=26.98, amass(2)=74.92, outdir='$TMP_DIR/', fildyn='alas.dyn', / EOF $ECHO " running the phonon calculation ...\c" $PH_COMMAND < alas.ph.in > alas.ph.out check_failure $? $ECHO " done" cat > q2r.in < C(R)...\c" $Q2R_COMMAND < q2r.in > q2r.out check_failure $? $ECHO " done" cat > matdyn.in < matdyn.out check_failure $? $ECHO " done" cat > phdos.in < phdos.out check_failure $? $ECHO " done" $ECHO $ECHO "$EXAMPLE_DIR: done" PHonon/examples/example02/README0000644000700200004540000000233112053145632015551 0ustar marsamoscm This example illustrates how to calculate interatomic force constants (IFC) in real space for AlAs in zincblende structure. The calculation proceeds as follows (for the meaning of the cited input variables see the appropriate INPUT_* file) 1) make a self-consistent calculation (input=alas.scf.in, output=alas.scf.out) 2) make a phonon calculation for a uniform grid of q-points. We chose a 444 Monkhorst-Pack grid, not translated (nqte the variables nq, nq2, nq3). At Gamma, effective charges are automatically calculated (AlAs is a polar system). All dynamical matrices are saved with a different name ("fildyn" + 1-8), while "fildyn" + 0 contains the information on the q-point grid (type of grid and number of points) 3) call program q2r.x to calculate IFC's in real space. All dynamical matrices are read and Fourier-transformed. The output file containing the force constants in a format suitable for program matdyn.x is alas444.fc. 4) call program matdyn.x to recalculate phonons at any q-vector from previously calculated IFC's. See the header of matdyn.f90 for input documentation. Two different kind of calculations are performed: phonon dispersions along the Gamma-X line, phonon DOS PHonon/examples/example04/0000755000700200004540000000000012053440301014663 5ustar marsamoscmPHonon/examples/example04/reference/0000755000700200004540000000000012053440303016623 5ustar marsamoscmPHonon/examples/example04/reference/ch4.dyn.out0000644000700200004540000000211512053145632020631 0ustar marsamoscm Reading Dynamical Matrix from file ch4.dyn.xml Acoustic Sum Rule: || Z*(ASR) - Z*(orig)|| = 0.774789E-01 Acoustic Sum Rule: ||dyn(ASR) - dyn(orig)||= 0.560151E-03 A direction for q was not specified:TO-LO splitting will be absent Polarizability (A^3 units) multiply by 0.976634 for Clausius-Mossotti correction 2.856583 0.000000 0.000000 0.000000 2.856583 0.000000 0.000000 0.000000 2.856583 IR cross sections are in (D/A)^2/amu units # mode [cm-1] [THz] IR 1 0.00 0.0000 0.0000 2 0.00 0.0000 0.0000 3 0.00 0.0000 0.0000 4 0.00 0.0000 0.0000 5 0.00 0.0000 0.0000 6 0.00 0.0000 0.0000 7 1218.56 36.5315 0.3508 8 1218.56 36.5315 0.3508 9 1218.56 36.5315 0.3508 10 1450.04 43.4710 0.0000 11 1450.04 43.4710 0.0000 12 2928.26 87.7871 0.0000 13 3054.99 91.5864 0.3195 14 3054.99 91.5864 0.3195 15 3054.99 91.5864 0.3195 PHonon/examples/example04/reference/ch4.nm.out0000644000700200004540000004533212053145632020461 0ustar marsamoscm Program PHONON v.4.1CVS starts ... Today is 18Sep2008 at 15:11:16 Parallel version (MPI) Number of processors in use: 1 Ultrasoft (Vanderbilt) Pseudopotentials WARNING: Pseudopotential # 1 file : H.pz-vbc.UPF WARNING: WFC # 1(1S) IS NOT CORRECTLY NORMALIZED: norm= 0.999997 WARNING: WFC HAS BEEN NOW RENORMALIZED ! WARNING: Pseudopotential # 2 file : C.pz-rrkjus.UPF WARNING: WFC # 1(2S) IS NOT CORRECTLY NORMALIZED: norm= 0.934380 WARNING: WFC HAS BEEN NOW RENORMALIZED ! Planes per process (thick) : nr3 = 48 npp = 48 ncplane = 2304 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 48 1789 57051 48 1789 57051 437 7123 negative rho (up, down): 0.790E-02 0.000E+00 bravais-lattice index = 1 lattice parameter (a_0) = 15.0000 a.u. unit-cell volume = 3375.0000 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 2 kinetic-energy cut-off = 25.0000 Ry charge density cut-off = 100.0000 Ry convergence threshold = 4.0E-17 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 15.00000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( 1.0000 0.0000 0.0000 ) a(2) = ( 0.0000 1.0000 0.0000 ) a(3) = ( 0.0000 0.0000 1.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( 1.0000 0.0000 0.0000 ) b(2) = ( 0.0000 1.0000 0.0000 ) b(3) = ( 0.0000 0.0000 1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 H 1.0000 tau( 1) = ( 0.08073 0.08073 0.08073 ) 2 H 1.0000 tau( 2) = ( -0.08073 -0.08073 0.08073 ) 3 H 1.0000 tau( 3) = ( 0.08073 -0.08073 -0.08073 ) 4 H 1.0000 tau( 4) = ( -0.08073 0.08073 -0.08073 ) 5 C 12.0000 tau( 5) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 25 Sym.Ops. (with q -> -q+G ) G cutoff = 569.9317 ( 57051 G-vectors) FFT grid: ( 48, 48, 48) number of k points= 1 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 PseudoPot. # 1 for H read from file H.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 1.0 Generated by new atomic code, or converted to UPF format Using radial grid of 131 points, 0 beta functions with: PseudoPot. # 2 for C read from file C.pz-rrkjus.UPF Pseudo is Ultrasoft, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1425 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients Electric field: Dielectric constant and polarizability Born effective charges in two ways Atomic displacements: There are 15 irreducible representations Representation 1 1 modes - To be done Representation 2 1 modes - To be done Representation 3 1 modes - To be done Representation 4 1 modes - Calculated using symmetry Representation 5 1 modes - Calculated using symmetry Representation 6 1 modes - Calculated using symmetry Representation 7 1 modes - Calculated using symmetry Representation 8 1 modes - Calculated using symmetry Representation 9 1 modes - Calculated using symmetry Representation 10 1 modes - Calculated using symmetry Representation 11 1 modes - Calculated using symmetry Representation 12 1 modes - Calculated using symmetry Representation 13 1 modes - Calculated using asr Representation 14 1 modes - Calculated using asr Representation 15 1 modes - Calculated using asr PHONON : 6.19s CPU time, 6.38s wall time Alpha used in Ewald sum = 1.0000 Electric Fields Calculation iter # 1 total cpu time : 10.3 secs av.it.: 6.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.526E-07 iter # 2 total cpu time : 12.5 secs av.it.: 11.0 thresh= 0.229E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.407E-08 iter # 3 total cpu time : 14.6 secs av.it.: 10.0 thresh= 0.638E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.278E-09 iter # 4 total cpu time : 16.6 secs av.it.: 10.0 thresh= 0.167E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.874E-12 iter # 5 total cpu time : 18.8 secs av.it.: 11.0 thresh= 0.935E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.581E-14 iter # 6 total cpu time : 20.9 secs av.it.: 10.0 thresh= 0.762E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.694E-16 iter # 7 total cpu time : 22.9 secs av.it.: 11.0 thresh= 0.833E-09 alpha_mix = 0.700 |ddv_scf|^2 = 0.515E-18 End of electric fields calculation Dielectric constant in cartesian axis ( 1.071776048 0.000000000 0.000000000 ) ( 0.000000000 1.071776048 0.000000000 ) ( 0.000000000 0.000000000 1.071776048 ) Polarizability (a.u.)^3 polarizability (A^3) 19.28 0.00 0.00 2.8566 0.0000 0.0000 0.00 19.28 0.00 0.0000 2.8566 0.0000 0.00 0.00 19.28 0.0000 0.0000 2.8566 Effective charges (d Force / dE) in cartesian axis atom 1 H Ex ( 0.03173 -0.05950 -0.05950 ) Ey ( -0.05950 0.03173 -0.05950 ) Ez ( -0.05950 -0.05950 0.03173 ) atom 2 H Ex ( 0.03173 -0.05950 0.05950 ) Ey ( -0.05950 0.03173 0.05950 ) Ez ( 0.05950 0.05950 0.03173 ) atom 3 H Ex ( 0.03173 0.05950 0.05950 ) Ey ( 0.05950 0.03173 -0.05950 ) Ez ( 0.05950 -0.05950 0.03173 ) atom 4 H Ex ( 0.03173 0.05950 -0.05950 ) Ey ( 0.05950 0.03173 0.05950 ) Ez ( -0.05950 0.05950 0.03173 ) atom 5 C Ex ( -0.02689 0.00000 0.00000 ) Ey ( 0.00000 -0.02689 0.00000 ) Ez ( 0.00000 0.00000 -0.02689 ) Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 25.5 secs av.it.: 5.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.143E-07 iter # 2 total cpu time : 26.3 secs av.it.: 11.0 thresh= 0.120E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.682E-08 iter # 3 total cpu time : 27.0 secs av.it.: 9.0 thresh= 0.826E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.719E-10 iter # 4 total cpu time : 27.8 secs av.it.: 11.0 thresh= 0.848E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.109E-10 iter # 5 total cpu time : 28.5 secs av.it.: 10.0 thresh= 0.330E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.641E-12 iter # 6 total cpu time : 29.2 secs av.it.: 10.0 thresh= 0.800E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.884E-14 iter # 7 total cpu time : 29.9 secs av.it.: 9.0 thresh= 0.940E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.835E-16 iter # 8 total cpu time : 30.7 secs av.it.: 10.0 thresh= 0.914E-09 alpha_mix = 0.700 |ddv_scf|^2 = 0.389E-17 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 31.4 secs av.it.: 5.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.145E-07 iter # 2 total cpu time : 32.2 secs av.it.: 11.0 thresh= 0.120E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.704E-08 iter # 3 total cpu time : 32.9 secs av.it.: 9.0 thresh= 0.839E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.645E-10 iter # 4 total cpu time : 33.7 secs av.it.: 11.0 thresh= 0.803E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.111E-10 iter # 5 total cpu time : 34.4 secs av.it.: 10.0 thresh= 0.333E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.637E-12 iter # 6 total cpu time : 35.1 secs av.it.: 9.0 thresh= 0.798E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.519E-14 iter # 7 total cpu time : 35.8 secs av.it.: 10.0 thresh= 0.720E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.684E-16 iter # 8 total cpu time : 36.6 secs av.it.: 10.0 thresh= 0.827E-09 alpha_mix = 0.700 |ddv_scf|^2 = 0.428E-18 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 37.3 secs av.it.: 5.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.145E-07 iter # 2 total cpu time : 38.1 secs av.it.: 11.0 thresh= 0.120E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.704E-08 iter # 3 total cpu time : 38.8 secs av.it.: 9.0 thresh= 0.839E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.644E-10 iter # 4 total cpu time : 39.5 secs av.it.: 11.0 thresh= 0.803E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.109E-10 iter # 5 total cpu time : 40.3 secs av.it.: 10.0 thresh= 0.330E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.617E-12 iter # 6 total cpu time : 41.0 secs av.it.: 9.0 thresh= 0.785E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.512E-14 iter # 7 total cpu time : 41.7 secs av.it.: 10.0 thresh= 0.716E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.677E-16 iter # 8 total cpu time : 42.4 secs av.it.: 10.0 thresh= 0.823E-09 alpha_mix = 0.700 |ddv_scf|^2 = 0.428E-18 End of self-consistent calculation Convergence has been achieved Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Dielectric constant in cartesian axis ( 1.07178 0.00000 0.00000 ) ( 0.00000 1.07178 0.00000 ) ( 0.00000 0.00000 1.07178 ) Effective charges (d Force / dE) in cartesian axis atom 1 H Ex ( 0.03173 -0.05950 -0.05950 ) Ey ( -0.05950 0.03173 -0.05950 ) Ez ( -0.05950 -0.05950 0.03173 ) atom 2 H Ex ( 0.03173 -0.05950 0.05950 ) Ey ( -0.05950 0.03173 0.05950 ) Ez ( 0.05950 0.05950 0.03173 ) atom 3 H Ex ( 0.03173 0.05950 0.05950 ) Ey ( 0.05950 0.03173 -0.05950 ) Ez ( 0.05950 -0.05950 0.03173 ) atom 4 H Ex ( 0.03173 0.05950 -0.05950 ) Ey ( 0.05950 0.03173 0.05950 ) Ez ( -0.05950 0.05950 0.03173 ) atom 5 C Ex ( -0.02689 0.00000 0.00000 ) Ey ( 0.00000 -0.02689 0.00000 ) Ez ( 0.00000 0.00000 -0.02689 ) Effective charges (d P / du) in cartesian axis atom 1 H Px ( 0.03173 -0.05950 -0.05950 ) Py ( -0.05950 0.03172 -0.05950 ) Pz ( -0.05950 -0.05950 0.03172 ) atom 2 H Px ( 0.03173 -0.05950 0.05950 ) Py ( -0.05950 0.03172 0.05950 ) Pz ( 0.05950 0.05950 0.03172 ) atom 3 H Px ( 0.03173 0.05950 0.05950 ) Py ( 0.05950 0.03172 -0.05950 ) Pz ( 0.05950 -0.05950 0.03172 ) atom 4 H Px ( 0.03173 0.05950 -0.05950 ) Py ( 0.05950 0.03172 0.05950 ) Pz ( -0.05950 0.05950 0.03172 ) atom 5 C Px ( -0.12690 0.00000 0.00000 ) Py ( 0.00000 -0.12690 0.00000 ) Pz ( 0.00000 0.00000 -0.12690 ) Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** omega( 1) = -0.006595 [THz] = -0.220001 [cm-1] omega( 2) = -0.006573 [THz] = -0.219265 [cm-1] omega( 3) = -0.006364 [THz] = -0.212266 [cm-1] omega( 4) = 0.952757 [THz] = 31.780760 [cm-1] omega( 5) = 0.953518 [THz] = 31.806156 [cm-1] omega( 6) = 0.953521 [THz] = 31.806263 [cm-1] omega( 7) = 36.532051 [THz] = 1218.586155 [cm-1] omega( 8) = 36.532052 [THz] = 1218.586184 [cm-1] omega( 9) = 36.532099 [THz] = 1218.587759 [cm-1] omega(10) = 43.470838 [THz] = 1450.040700 [cm-1] omega(11) = 43.470853 [THz] = 1450.041206 [cm-1] omega(12) = 87.786754 [THz] = 2928.270365 [cm-1] omega(13) = 91.590811 [THz] = 3055.160897 [cm-1] omega(14) = 91.590827 [THz] = 3055.161425 [cm-1] omega(15) = 91.590827 [THz] = 3055.161437 [cm-1] ************************************************************************** Mode symmetry, T_d (-43m) point group: omega( 7 - 9) = 1218.6 [cm-1] --> T_2 G_15 P_4 I+R omega( 10 - 11) = 1450.0 [cm-1] --> E G_12 P_3 R omega( 12 - 12) = 2928.3 [cm-1] --> A_1 G_1 P_1 R omega( 13 - 15) = 3055.2 [cm-1] --> T_2 G_15 P_4 I+R ************************************************************************** PWSCF : 41.43s CPU Called by init_run: Called by electrons: v_of_rho : 0.03s CPU newd : 0.08s CPU Called by c_bands: init_us_2 : 0.17s CPU ( 46 calls, 0.004 s avg) Called by *egterg: s_psi : 0.91s CPU ( 1167 calls, 0.001 s avg) Called by h_psi: add_vuspsi : 0.50s CPU ( 558 calls, 0.001 s avg) General routines calbec : 1.23s CPU ( 1687 calls, 0.001 s avg) cft3s : 20.04s CPU ( 5328 calls, 0.004 s avg) davcio : 0.02s CPU ( 659 calls, 0.000 s avg) Parallel routines PHONON : 42.63s CPU time, 46.52s wall time INITIALIZATION: phq_setup : 0.03s CPU phq_init : 4.95s CPU phq_init : 4.95s CPU init_vloc : 0.02s CPU ( 2 calls, 0.012 s avg) init_us_1 : 0.58s CPU newd : 0.08s CPU dvanqq : 1.67s CPU drho : 1.92s CPU cmpt_qdipol : 0.00s CPU DIELECTRIC CONSTANT AND EFFECTIVE CHARGES: solve_e : 16.46s CPU dielec : 0.00s CPU zstar_eu : 2.02s CPU DYNAMICAL MATRIX: dynmat0 : 0.28s CPU phqscf : 17.67s CPU dynmatrix : 0.00s CPU phqscf : 17.67s CPU solve_linter : 17.08s CPU ( 3 calls, 5.692 s avg) drhodv : 0.44s CPU ( 3 calls, 0.146 s avg) add_zstar_ue : 0.01s CPU ( 3 calls, 0.004 s avg) add_zstar_us : 0.10s CPU ( 3 calls, 0.033 s avg) dynmat0 : 0.28s CPU dynmat_us : 0.12s CPU d2ionq : 0.16s CPU dynmat_us : 0.12s CPU addusdynmat : 0.00s CPU phqscf : 17.67s CPU solve_linter : 17.08s CPU ( 3 calls, 5.692 s avg) solve_linter : 17.08s CPU ( 3 calls, 5.692 s avg) dvqpsi_us : 0.84s CPU ( 18 calls, 0.047 s avg) ortho : 0.06s CPU ( 24 calls, 0.003 s avg) cgsolve : 20.24s CPU ( 48 calls, 0.422 s avg) incdrhoscf : 1.96s CPU ( 48 calls, 0.041 s avg) addusddens : 3.36s CPU ( 39 calls, 0.086 s avg) vpsifft : 0.71s CPU ( 21 calls, 0.034 s avg) dv_of_drho : 1.43s CPU ( 48 calls, 0.030 s avg) mix_pot : 0.84s CPU ( 31 calls, 0.027 s avg) newdq : 3.71s CPU ( 31 calls, 0.120 s avg) adddvscf : 0.03s CPU ( 39 calls, 0.001 s avg) drhodvus : 0.03s CPU ( 3 calls, 0.011 s avg) dvqpsi_us : 0.84s CPU ( 18 calls, 0.047 s avg) dvqpsi_us_on : 0.02s CPU ( 18 calls, 0.001 s avg) cgsolve : 20.24s CPU ( 48 calls, 0.422 s avg) ch_psi : 19.56s CPU ( 558 calls, 0.035 s avg) ch_psi : 19.56s CPU ( 558 calls, 0.035 s avg) h_psiq : 17.76s CPU ( 558 calls, 0.032 s avg) last : 1.63s CPU ( 558 calls, 0.003 s avg) h_psiq : 17.76s CPU ( 558 calls, 0.032 s avg) firstfft : 7.54s CPU ( 2044 calls, 0.004 s avg) secondfft : 7.78s CPU ( 2044 calls, 0.004 s avg) add_vuspsi : 0.50s CPU ( 558 calls, 0.001 s avg) incdrhoscf : 1.96s CPU ( 48 calls, 0.041 s avg) addusdbec : 0.06s CPU ( 63 calls, 0.001 s avg) drhodvus : 0.03s CPU ( 3 calls, 0.011 s avg) General routines calbec : 1.23s CPU ( 1687 calls, 0.001 s avg) cft3s : 20.04s CPU ( 5328 calls, 0.004 s avg) davcio : 0.02s CPU ( 659 calls, 0.000 s avg) write_rec : 0.44s CPU ( 34 calls, 0.013 s avg) PHonon/examples/example04/reference/dynmat.out0000644000700200004540000001532512053145632020665 0ustar marsamoscm diagonalizing the dynamical matrix ... q = 0.0000 0.0000 0.0000 ************************************************************************** omega( 1) = -0.000002 [THz] = -0.000057 [cm-1] ( 0.012339 0.000000 0.013924 0.000000 -0.032362 0.000000 ) ( 0.196642 0.000000 -0.032413 0.000000 -0.170328 0.000000 ) ( 0.418375 0.000000 -0.254146 0.000000 0.105603 0.000000 ) ( -0.393696 0.000000 0.060261 0.000000 0.420010 0.000000 ) ( -0.171964 0.000000 0.281994 0.000000 -0.484735 0.000000 ) omega( 2) = -0.000001 [THz] = -0.000027 [cm-1] ( -0.044826 0.000000 0.048874 0.000000 -0.007257 0.000000 ) ( 0.317502 0.000000 -0.406016 0.000000 0.085305 0.000000 ) ( -0.321308 0.000000 0.232794 0.000000 -0.099819 0.000000 ) ( 0.231656 0.000000 0.503765 0.000000 0.171151 0.000000 ) ( -0.407154 0.000000 -0.135045 0.000000 -0.185666 0.000000 ) omega( 3) = 0.000000 [THz] = -0.000012 [cm-1] ( 0.020051 0.000000 0.184275 0.000000 0.031969 0.000000 ) ( -0.329916 0.000000 0.140006 0.000000 0.426205 0.000000 ) ( -0.012978 0.000000 -0.176932 0.000000 -0.362267 0.000000 ) ( 0.053079 0.000000 0.228545 0.000000 0.043210 0.000000 ) ( 0.370017 0.000000 0.545483 0.000000 0.020728 0.000000 ) omega( 4) = 0.000000 [THz] = -0.000008 [cm-1] ( 0.083096 0.000000 0.131652 0.000000 -0.088715 0.000000 ) ( 0.260444 0.000000 0.359206 0.000000 -0.493617 0.000000 ) ( 0.120556 0.000000 0.499094 0.000000 0.316187 0.000000 ) ( 0.045637 0.000000 -0.095902 0.000000 -0.278809 0.000000 ) ( -0.094251 0.000000 -0.235790 0.000000 0.101379 0.000000 ) omega( 5) = 0.000000 [THz] = 0.000008 [cm-1] ( 0.321542 0.000000 -0.059495 0.000000 0.127979 0.000000 ) ( 0.490690 0.000000 -0.367943 0.000000 0.267280 0.000000 ) ( 0.155404 0.000000 -0.032657 0.000000 -0.011321 0.000000 ) ( 0.487681 0.000000 0.248954 0.000000 0.270289 0.000000 ) ( 0.152394 0.000000 -0.086333 0.000000 -0.014331 0.000000 ) omega( 6) = 0.000001 [THz] = 0.000027 [cm-1] ( 0.068412 0.000000 -0.067808 0.000000 -0.256076 0.000000 ) ( -0.134541 0.000000 -0.259735 0.000000 0.138805 0.000000 ) ( -0.144750 0.000000 -0.249526 0.000000 -0.650957 0.000000 ) ( 0.281574 0.000000 0.124120 0.000000 -0.277310 0.000000 ) ( 0.271365 0.000000 0.113911 0.000000 -0.234842 0.000000 ) omega( 7) = 22.213628 [THz] = 740.971800 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( -0.406397 0.000000 0.169570 0.000000 0.236827 0.000000 ) ( 0.406397 0.000000 -0.169570 0.000000 0.236827 0.000000 ) ( 0.406397 0.000000 0.169570 0.000000 -0.236827 0.000000 ) ( -0.406397 0.000000 -0.169570 0.000000 -0.236827 0.000000 ) omega( 8) = 22.213628 [THz] = 740.971800 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( 0.038831 0.000000 -0.371366 0.000000 0.332535 0.000000 ) ( -0.038831 0.000000 0.371366 0.000000 0.332535 0.000000 ) ( -0.038831 0.000000 -0.371366 0.000000 -0.332535 0.000000 ) ( 0.038831 0.000000 0.371366 0.000000 -0.332535 0.000000 ) omega( 9) = 27.100260 [THz] = 903.973390 [cm-1] ( -0.050531 0.000000 -0.018328 0.000000 0.013577 0.000000 ) ( 0.332814 0.000000 -0.021453 0.000000 -0.372432 0.000000 ) ( 0.223244 0.000000 -0.131024 0.000000 0.183289 0.000000 ) ( 0.480727 0.000000 0.276784 0.000000 -0.224520 0.000000 ) ( 0.371156 0.000000 0.386355 0.000000 0.035376 0.000000 ) omega(10) = 27.100260 [THz] = 903.973390 [cm-1] ( 0.012794 0.000000 0.004543 0.000000 0.053752 0.000000 ) ( 0.146109 0.000000 0.236887 0.000000 -0.304462 0.000000 ) ( -0.287694 0.000000 -0.196916 0.000000 -0.444381 0.000000 ) ( 0.109448 0.000000 -0.300173 0.000000 -0.341124 0.000000 ) ( -0.324356 0.000000 0.133630 0.000000 -0.407720 0.000000 ) omega(11) = 27.100260 [THz] = 903.973390 [cm-1] ( -0.018882 0.000000 0.052125 0.000000 0.000089 0.000000 ) ( 0.342226 0.000000 -0.438926 0.000000 0.133523 0.000000 ) ( 0.341506 0.000000 -0.439646 0.000000 -0.134767 0.000000 ) ( -0.078451 0.000000 -0.287259 0.000000 -0.287154 0.000000 ) ( -0.079172 0.000000 -0.286539 0.000000 0.285910 0.000000 ) omega(12) = 75.528804 [THz] = 2519.386447 [cm-1] ( 0.007948 0.000000 0.032917 0.000000 -0.024448 0.000000 ) ( -0.113589 0.000000 -0.115846 0.000000 -0.110660 0.000000 ) ( -0.449773 0.000000 -0.452030 0.000000 0.451264 0.000000 ) ( 0.339045 0.000000 -0.342739 0.000000 0.341974 0.000000 ) ( 0.002862 0.000000 -0.006556 0.000000 -0.001370 0.000000 ) omega(13) = 75.528804 [THz] = 2519.386447 [cm-1] ( -0.035455 0.000000 -0.006992 0.000000 -0.020940 0.000000 ) ( 0.439014 0.000000 0.436441 0.000000 0.437702 0.000000 ) ( 0.151073 0.000000 0.148500 0.000000 -0.145975 0.000000 ) ( 0.342869 0.000000 -0.339032 0.000000 0.341557 0.000000 ) ( 0.054928 0.000000 -0.051090 0.000000 -0.049830 0.000000 ) omega(14) = 75.528804 [THz] = 2519.386447 [cm-1] ( -0.020596 0.000000 0.024739 0.000000 0.026612 0.000000 ) ( -0.209589 0.000000 -0.213688 0.000000 -0.213857 0.000000 ) ( 0.156350 0.000000 0.152252 0.000000 -0.156894 0.000000 ) ( 0.130587 0.000000 -0.130961 0.000000 0.126319 0.000000 ) ( 0.496527 0.000000 -0.496901 0.000000 -0.497070 0.000000 ) omega(15) = 82.473298 [THz] = 2751.031376 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( -0.288675 0.000000 -0.288675 0.000000 -0.288675 0.000000 ) ( 0.288675 0.000000 0.288675 0.000000 -0.288675 0.000000 ) ( 0.288675 0.000000 -0.288675 0.000000 0.288675 0.000000 ) ( -0.288675 0.000000 0.288675 0.000000 0.288675 0.000000 ) ************************************************************************** PHonon/examples/example04/reference/sih4.scf.out0000644000700200004540000002477412053145632021022 0ustar marsamoscm Program PWSCF v.4.1a starts ... Today is 10Jul2009 at 18:40:38 Parallel version (MPI) Number of processors in use: 1 For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW Current dimensions of program pwscf are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Waiting for input... file H.pz-vbc.UPF: wavefunction(s) 1S renormalized gamma-point specific algorithms are used Subspace diagonalization in iterative solution of the eigenvalue problem: Too few procs for parallel algorithm we need at least 4 procs per pool a serial algorithm will be used Planes per process (thick) : nr3 = 24 npp = 24 ncplane = 576 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 24 313 3719 24 313 3719 85 459 Title: Test Silane SiH4 gamma only bravais-lattice index = 2 lattice parameter (a_0) = 12.0000 a.u. unit-cell volume = 432.0000 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 12.000000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Si read from file Si.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 431 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for H read from file H.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 1.0 Generated by new atomic code, or converted to UPF format Using radial grid of 131 points, 0 beta functions with: atomic species valence mass pseudopotential Si 4.00 28.08600 Si( 1.00) H 1.00 1.00800 H ( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 H tau( 2) = ( 0.1285307 0.1285307 0.1285307 ) 3 H tau( 3) = ( -0.1285307 -0.1285307 0.1285307 ) 4 H tau( 4) = ( -0.1285307 0.1285307 -0.1285307 ) 5 H tau( 5) = ( 0.1285307 -0.1285307 -0.1285307 ) number of k points= 1 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 G cutoff = 233.4440 ( 1860 G-vectors) FFT grid: ( 24, 24, 24) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 230, 4) NL pseudopotentials 0.01 Mb ( 230, 4) Each V/rho on FFT grid 0.21 Mb ( 13824) Each G-vector array 0.01 Mb ( 1860) G-vector shells 0.00 Mb ( 80) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.03 Mb ( 230, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 4, 4) Arrays for rho mixing 1.69 Mb ( 13824, 8) Initial potential from superposition of free atoms starting charge 7.99940, renormalised to 8.00000 Starting wfc are 8 atomic wfcs total cpu time spent up to now is 0.09 secs per-process dynamical memory: 6.9 Mb Self-consistent Calculation iteration # 1 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 0.10 secs total energy = -11.96447958 Ry Harris-Foulkes estimate = -12.15375573 Ry estimated scf accuracy < 0.40362829 Ry iteration # 2 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-03, avg # of iterations = 2.0 total cpu time spent up to now is 0.12 secs total energy = -11.99834191 Ry Harris-Foulkes estimate = -12.00450226 Ry estimated scf accuracy < 0.01536778 Ry iteration # 3 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-04, avg # of iterations = 2.0 total cpu time spent up to now is 0.13 secs total energy = -11.99930781 Ry Harris-Foulkes estimate = -11.99942172 Ry estimated scf accuracy < 0.00052994 Ry iteration # 4 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.62E-06, avg # of iterations = 2.0 total cpu time spent up to now is 0.15 secs total energy = -11.99941213 Ry Harris-Foulkes estimate = -11.99943542 Ry estimated scf accuracy < 0.00005983 Ry iteration # 5 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.48E-07, avg # of iterations = 2.0 total cpu time spent up to now is 0.16 secs total energy = -11.99940499 Ry Harris-Foulkes estimate = -11.99945445 Ry estimated scf accuracy < 0.00009377 Ry iteration # 6 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.48E-07, avg # of iterations = 2.0 total cpu time spent up to now is 0.18 secs total energy = -11.99942063 Ry Harris-Foulkes estimate = -11.99942076 Ry estimated scf accuracy < 0.00000038 Ry iteration # 7 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.71E-09, avg # of iterations = 2.0 total cpu time spent up to now is 0.19 secs total energy = -11.99942078 Ry Harris-Foulkes estimate = -11.99942083 Ry estimated scf accuracy < 0.00000012 Ry iteration # 8 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-09, avg # of iterations = 1.0 total cpu time spent up to now is 0.21 secs total energy = -11.99942078 Ry Harris-Foulkes estimate = -11.99942079 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-10, avg # of iterations = 2.0 total cpu time spent up to now is 0.22 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 230 PWs) bands (ev): -9.6573 -2.6322 -2.6322 -2.6322 ! total energy = -11.99942082 Ry Harris-Foulkes estimate = -11.99942083 Ry estimated scf accuracy < 7.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -3.08023726 Ry hartree contribution = 3.68106168 Ry xc contribution = -5.25811925 Ry ewald contribution = -7.34212599 Ry convergence has been achieved in 9 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00001883 0.00001883 0.00001883 atom 3 type 2 force = -0.00001883 -0.00001883 0.00001883 atom 4 type 2 force = -0.00001883 0.00001883 -0.00001883 atom 5 type 2 force = 0.00001883 -0.00001883 -0.00001883 Total force = 0.000065 Total SCF correction = 0.000044 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 149.05 0.00101325 0.00000000 0.00000000 149.05 0.00 0.00 0.00000000 0.00101325 0.00000000 0.00 149.05 0.00 0.00000000 0.00000000 0.00101325 0.00 0.00 149.05 Writing output data file sih4.save PWSCF : 0.30s CPU time, 0.43s wall time init_run : 0.05s CPU electrons : 0.13s CPU forces : 0.00s CPU stress : 0.01s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.01s CPU Called by electrons: c_bands : 0.05s CPU ( 9 calls, 0.005 s avg) sum_band : 0.03s CPU ( 9 calls, 0.003 s avg) v_of_rho : 0.03s CPU ( 10 calls, 0.003 s avg) mix_rho : 0.01s CPU ( 9 calls, 0.001 s avg) Called by c_bands: init_us_2 : 0.00s CPU ( 19 calls, 0.000 s avg) regterg : 0.05s CPU ( 9 calls, 0.005 s avg) Called by *egterg: h_psi : 0.05s CPU ( 27 calls, 0.002 s avg) g_psi : 0.00s CPU ( 17 calls, 0.000 s avg) rdiaghg : 0.00s CPU ( 26 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.00s CPU ( 27 calls, 0.000 s avg) General routines calbec : 0.00s CPU ( 32 calls, 0.000 s avg) cft3s : 0.07s CPU ( 161 calls, 0.000 s avg) davcio : 0.00s CPU ( 9 calls, 0.000 s avg) Parallel routines PHonon/examples/example04/reference/ch4.scf.out0000644000700200004540000003650112053145632020620 0ustar marsamoscm Program PWSCF v.4.1a starts ... Today is 10Jul2009 at 18:40:40 Parallel version (MPI) Number of processors in use: 1 For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW Current dimensions of program pwscf are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Waiting for input... file H.pz-vbc.UPF: wavefunction(s) 1S renormalized file C.pz-rrkjus.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: Too few procs for parallel algorithm we need at least 4 procs per pool a serial algorithm will be used Planes per process (thick) : nr3 = 48 npp = 48 ncplane = 2304 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 48 1789 57051 48 1789 57051 437 7123 bravais-lattice index = 1 lattice parameter (a_0) = 15.0000 a.u. unit-cell volume = 3375.0000 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 25.0000 Ry charge density cutoff = 100.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.5000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 15.000000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for H read from file H.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 1.0 Generated by new atomic code, or converted to UPF format Using radial grid of 131 points, 0 beta functions with: PseudoPot. # 2 for C read from file C.pz-rrkjus.UPF Pseudo is Ultrasoft, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1425 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential H 1.00 1.00000 H ( 1.00) C 4.00 12.00000 C ( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 H tau( 1) = ( 0.0807289 0.0807289 0.0807289 ) 2 H tau( 2) = ( -0.0807289 -0.0807289 0.0807289 ) 3 H tau( 3) = ( 0.0807289 -0.0807289 -0.0807289 ) 4 H tau( 4) = ( -0.0807289 0.0807289 -0.0807289 ) 5 C tau( 5) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 1 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 G cutoff = 569.9317 ( 57051 G-vectors) FFT grid: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.43 Mb ( 7123, 4) NL pseudopotentials 0.87 Mb ( 7123, 8) Each V/rho on FFT grid 1.69 Mb ( 110592) Each G-vector array 0.44 Mb ( 57051) G-vector shells 0.00 Mb ( 477) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.74 Mb ( 7123, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) Arrays for rho mixing 13.50 Mb ( 110592, 8) Initial potential from superposition of free atoms Check: negative starting charge= -0.004620 starting charge 7.99985, renormalised to 8.00000 negative rho (up, down): 0.462E-02 0.000E+00 Starting wfc are 8 atomic wfcs total cpu time spent up to now is 1.03 secs per-process dynamical memory: 56.1 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 0.644E-02 0.000E+00 total cpu time spent up to now is 1.44 secs total energy = -15.82654419 Ry Harris-Foulkes estimate = -16.28300531 Ry estimated scf accuracy < 0.77422841 Ry iteration # 2 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 9.68E-03, avg # of iterations = 2.0 negative rho (up, down): 0.641E-02 0.000E+00 total cpu time spent up to now is 1.85 secs total energy = -15.99716127 Ry Harris-Foulkes estimate = -16.01806469 Ry estimated scf accuracy < 0.05015280 Ry iteration # 3 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 6.27E-04, avg # of iterations = 2.0 negative rho (up, down): 0.826E-02 0.000E+00 total cpu time spent up to now is 2.26 secs total energy = -15.99958997 Ry Harris-Foulkes estimate = -16.00495980 Ry estimated scf accuracy < 0.01279607 Ry iteration # 4 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.60E-04, avg # of iterations = 2.0 negative rho (up, down): 0.758E-02 0.000E+00 total cpu time spent up to now is 2.68 secs total energy = -15.99991437 Ry Harris-Foulkes estimate = -16.00284721 Ry estimated scf accuracy < 0.00656548 Ry iteration # 5 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 8.21E-05, avg # of iterations = 1.0 negative rho (up, down): 0.764E-02 0.000E+00 total cpu time spent up to now is 3.06 secs total energy = -16.00024028 Ry Harris-Foulkes estimate = -16.00030344 Ry estimated scf accuracy < 0.00028958 Ry iteration # 6 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.62E-06, avg # of iterations = 3.0 negative rho (up, down): 0.778E-02 0.000E+00 total cpu time spent up to now is 3.53 secs total energy = -16.00035963 Ry Harris-Foulkes estimate = -16.00037026 Ry estimated scf accuracy < 0.00002499 Ry iteration # 7 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.12E-07, avg # of iterations = 3.0 negative rho (up, down): 0.785E-02 0.000E+00 total cpu time spent up to now is 4.01 secs total energy = -16.00036605 Ry Harris-Foulkes estimate = -16.00036760 Ry estimated scf accuracy < 0.00001715 Ry iteration # 8 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.14E-07, avg # of iterations = 1.0 negative rho (up, down): 0.784E-02 0.000E+00 total cpu time spent up to now is 4.41 secs total energy = -16.00036276 Ry Harris-Foulkes estimate = -16.00036720 Ry estimated scf accuracy < 0.00001594 Ry iteration # 9 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.99E-07, avg # of iterations = 1.0 negative rho (up, down): 0.785E-02 0.000E+00 total cpu time spent up to now is 4.83 secs total energy = -16.00036198 Ry Harris-Foulkes estimate = -16.00036311 Ry estimated scf accuracy < 0.00000609 Ry iteration # 10 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 7.62E-08, avg # of iterations = 1.0 negative rho (up, down): 0.785E-02 0.000E+00 total cpu time spent up to now is 5.25 secs total energy = -16.00036244 Ry Harris-Foulkes estimate = -16.00036242 Ry estimated scf accuracy < 0.00000210 Ry iteration # 11 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.63E-08, avg # of iterations = 1.0 negative rho (up, down): 0.785E-02 0.000E+00 total cpu time spent up to now is 5.66 secs total energy = -16.00036251 Ry Harris-Foulkes estimate = -16.00036253 Ry estimated scf accuracy < 0.00000187 Ry iteration # 12 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.34E-08, avg # of iterations = 1.0 negative rho (up, down): 0.786E-02 0.000E+00 total cpu time spent up to now is 6.08 secs total energy = -16.00036232 Ry Harris-Foulkes estimate = -16.00036253 Ry estimated scf accuracy < 0.00000157 Ry iteration # 13 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.96E-08, avg # of iterations = 1.0 negative rho (up, down): 0.786E-02 0.000E+00 total cpu time spent up to now is 6.50 secs total energy = -16.00036238 Ry Harris-Foulkes estimate = -16.00036234 Ry estimated scf accuracy < 0.00000098 Ry iteration # 14 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.22E-08, avg # of iterations = 1.0 negative rho (up, down): 0.789E-02 0.000E+00 total cpu time spent up to now is 6.91 secs total energy = -16.00036219 Ry Harris-Foulkes estimate = -16.00036238 Ry estimated scf accuracy < 0.00000100 Ry iteration # 15 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.22E-08, avg # of iterations = 1.0 negative rho (up, down): 0.788E-02 0.000E+00 total cpu time spent up to now is 7.33 secs total energy = -16.00036201 Ry Harris-Foulkes estimate = -16.00036222 Ry estimated scf accuracy < 0.00000041 Ry iteration # 16 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 5.18E-09, avg # of iterations = 2.0 negative rho (up, down): 0.787E-02 0.000E+00 total cpu time spent up to now is 7.79 secs total energy = -16.00036227 Ry Harris-Foulkes estimate = -16.00036219 Ry estimated scf accuracy < 0.00000020 Ry iteration # 17 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.53E-09, avg # of iterations = 2.0 negative rho (up, down): 0.789E-02 0.000E+00 total cpu time spent up to now is 8.24 secs total energy = -16.00036215 Ry Harris-Foulkes estimate = -16.00036229 Ry estimated scf accuracy < 0.00000054 Ry iteration # 18 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.53E-09, avg # of iterations = 1.0 negative rho (up, down): 0.790E-02 0.000E+00 total cpu time spent up to now is 8.66 secs total energy = -16.00036215 Ry Harris-Foulkes estimate = -16.00036217 Ry estimated scf accuracy < 0.00000016 Ry iteration # 19 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.97E-09, avg # of iterations = 1.0 negative rho (up, down): 0.791E-02 0.000E+00 total cpu time spent up to now is 9.08 secs total energy = -16.00036211 Ry Harris-Foulkes estimate = -16.00036215 Ry estimated scf accuracy < 0.00000010 Ry iteration # 20 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.25E-09, avg # of iterations = 3.0 negative rho (up, down): 0.790E-02 0.000E+00 total cpu time spent up to now is 9.49 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7123 PWs) bands (ev): -16.4338 -8.9760 -8.9760 -8.9760 ! total energy = -16.00036214 Ry Harris-Foulkes estimate = -16.00036214 Ry estimated scf accuracy < 3.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -35.03981754 Ry hartree contribution = 18.32647231 Ry xc contribution = -6.11308008 Ry ewald contribution = 6.82606317 Ry convergence has been achieved in 20 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00001358 0.00001358 0.00001358 atom 2 type 1 force = -0.00001358 -0.00001358 0.00001358 atom 3 type 1 force = 0.00001358 -0.00001358 -0.00001358 atom 4 type 1 force = -0.00001358 0.00001358 -0.00001358 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000047 Total SCF correction = 0.000033 Writing output data file ch4.save PWSCF : 9.84s CPU time, 10.09s wall time init_run : 0.97s CPU electrons : 8.46s CPU forces : 0.23s CPU Called by init_run: wfcinit : 0.08s CPU potinit : 0.08s CPU Called by electrons: c_bands : 2.33s CPU ( 20 calls, 0.117 s avg) sum_band : 2.41s CPU ( 20 calls, 0.120 s avg) v_of_rho : 0.63s CPU ( 21 calls, 0.030 s avg) newd : 1.73s CPU ( 21 calls, 0.082 s avg) mix_rho : 1.11s CPU ( 20 calls, 0.056 s avg) Called by c_bands: init_us_2 : 0.16s CPU ( 41 calls, 0.004 s avg) cegterg : 2.18s CPU ( 20 calls, 0.109 s avg) Called by *egterg: h_psi : 1.93s CPU ( 53 calls, 0.036 s avg) s_psi : 0.03s CPU ( 53 calls, 0.001 s avg) g_psi : 0.05s CPU ( 32 calls, 0.002 s avg) cdiaghg : 0.01s CPU ( 52 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.04s CPU ( 53 calls, 0.001 s avg) General routines calbec : 0.07s CPU ( 74 calls, 0.001 s avg) cft3s : 2.77s CPU ( 609 calls, 0.005 s avg) davcio : 0.00s CPU ( 20 calls, 0.000 s avg) Parallel routines PHonon/examples/example04/reference/sih4.dyn.out0000644000700200004540000000220312053145632021020 0ustar marsamoscm Reading Dynamical Matrix from file sih4.dyn ...Force constants read ...epsilon and Z* read Acoustic Sum Rule: || Z*(ASR) - Z*(orig)|| = 0.386321E+01 Acoustic Sum Rule: ||dyn(ASR) - dyn(orig)||= 0.345645E-01 A direction for q was not specified:TO-LO splitting will be absent Polarizability (A^3 units) multiply by 0.436605 for Clausius-Mossotti correction 19.720762 0.000000 0.000000 0.000000 19.720762 0.000000 0.000000 0.000000 19.720740 IR cross sections are in (D/A)^2/amu units # mode [cm-1] [THz] IR 1 0.00 0.0000 0.0000 2 0.00 0.0000 0.0000 3 0.00 0.0000 0.0000 4 0.00 0.0000 0.0000 5 0.00 0.0000 0.0000 6 0.00 0.0000 0.0000 7 740.97 22.2136 0.0000 8 740.97 22.2136 0.0000 9 903.97 27.1003 13.3082 10 903.97 27.1003 13.3082 11 903.97 27.1003 13.3082 12 2519.39 75.5288 49.9869 13 2519.39 75.5288 49.9869 14 2519.39 75.5288 49.9869 15 2751.03 82.4733 0.0000 PHonon/examples/example04/reference/sih4.nm.out0000644000700200004540000001133312053145632020644 0ustar marsamoscm Program PHCG v.4.0 starts ... Today is 28Apr2008 at 15:51:38 *** Starting Conjugate Gradient minimization *** *** pol. # 1 : 15 iterations *** pol. # 2 : 15 iterations *** pol. # 3 : 15 iterations ATOMIC_POSITIONS Si 0.000000000 0.000000000 0.000000000 H 0.128530744 0.128530744 0.128530744 H -0.128530744 -0.128530744 0.128530744 H -0.128530744 0.128530744 -0.128530744 H 0.128530744 -0.128530744 -0.128530744 dielectric constant polarizability (A^3) 4.871207 0.000000 0.000000 0.197208E+02 -0.114132E-10 -0.376205E-10 0.000000 4.871207 0.000000 -0.114178E-10 0.197208E+02 -0.422396E-10 0.000000 0.000000 4.871203 -0.376144E-10 -0.422384E-10 0.197207E+02 z*( 1) -0.4487 0.0000 0.0000 0.0000 -0.4487 0.0000 0.0000 0.0000 -0.4487 z*( 2) -1.1347 -0.5787 -0.5787 -0.5787 -1.1347 -0.5787 -0.5787 -0.5787 -1.1347 z*( 3) -1.1347 -0.5787 0.5787 -0.5787 -1.1347 0.5787 0.5787 0.5787 -1.1347 z*( 4) -1.1347 0.5787 -0.5787 0.5787 -1.1347 0.5787 -0.5787 0.5787 -1.1347 z*( 5) -1.1347 0.5787 0.5787 0.5787 -1.1347 -0.5787 0.5787 -0.5787 -1.1347 *** Starting Conjugate Gradient minimization *** d2ion: alpha = 0.50 *** mode # 1 : using asr *** mode # 2 : using asr *** mode # 3 : using asr *** mode # 4 : 14 iterations *** mode # 5 : 14 iterations *** mode # 6 : 14 iterations *** mode # 7 : using symmetry *** mode # 8 : using symmetry *** mode # 9 : using symmetry *** mode # 10 : using symmetry *** mode # 11 : using symmetry *** mode # 12 : using symmetry *** mode # 13 : using symmetry *** mode # 14 : using symmetry *** mode # 15 : using symmetry Symmetry violation sum_ij |D_ij-D_ji| : 0.000390 ASR violation sum_i |D_ij| : 0.000279 diagonalizing the dynamical matrix ... ************************************************************************** omega( 1) =-15.333404 [THz] =-511.470712 [cm-1] omega( 2) =-15.333404 [THz] =-511.470712 [cm-1] omega( 3) =-15.333404 [THz] =-511.470712 [cm-1] omega( 4) = -0.000001 [THz] = -0.000041 [cm-1] omega( 5) = 0.000000 [THz] = 0.000014 [cm-1] omega( 6) = 0.000001 [THz] = 0.000022 [cm-1] omega( 7) = 22.212988 [THz] = 740.950450 [cm-1] omega( 8) = 22.212988 [THz] = 740.950450 [cm-1] omega( 9) = 27.100278 [THz] = 903.973973 [cm-1] omega( 10) = 27.100278 [THz] = 903.973973 [cm-1] omega( 11) = 27.100278 [THz] = 903.973973 [cm-1] omega( 12) = 75.528266 [THz] =2519.368507 [cm-1] omega( 13) = 75.528266 [THz] =2519.368507 [cm-1] omega( 14) = 75.528266 [THz] =2519.368507 [cm-1] omega( 15) = 82.472137 [THz] =2750.992669 [cm-1] ************************************************************************** phcg : 0.67s CPU time, 0.69s wall time cg_readin : 0.19s CPU init_vloc : 0.00s CPU ( 2 calls, 0.001 s avg) cft3 : 0.10s CPU ( 232 calls, 0.000 s avg) v_of_rho : 0.00s CPU v_xc : 0.00s CPU v_h : 0.00s CPU init_us_1 : 0.02s CPU ( 2 calls, 0.011 s avg) cg_setup : 0.01s CPU davcio : 0.00s CPU init_us_2 : 0.00s CPU dvpsi_e : 0.05s CPU ( 3 calls, 0.016 s avg) stres_us31 : 0.00s CPU ( 3 calls, 0.000 s avg) stres_us32 : 0.00s CPU ( 3 calls, 0.000 s avg) stres_us33 : 0.00s CPU ( 3 calls, 0.000 s avg) stres_us34 : 0.00s CPU ( 3 calls, 0.000 s avg) calbec : 0.00s CPU ( 318 calls, 0.000 s avg) cgsolve : 0.37s CPU ( 9 calls, 0.041 s avg) h_h : 0.04s CPU ( 45 calls, 0.001 s avg) vloc_psi : 0.18s CPU ( 186 calls, 0.001 s avg) cft3s : 0.29s CPU ( 1266 calls, 0.000 s avg) add_vuspsi : 0.00s CPU ( 132 calls, 0.000 s avg) solve_e : 0.16s CPU a_h : 0.32s CPU ( 87 calls, 0.004 s avg) dgradcorr : 0.00s CPU ( 87 calls, 0.000 s avg) dielec : 0.01s CPU dvpsi_kb : 0.09s CPU ( 54 calls, 0.002 s avg) solve_ph : 0.24s CPU dynmat_init : 0.00s CPU rhod2vkb : 0.00s CPU drhodv : 0.07s CPU ( 3 calls, 0.024 s avg) rdiaghg : 0.00s CPU PHonon/examples/example04/run_example0000755000700200004540000000762312053145632017151 0ustar marsamoscm#!/bin/sh ############################################################################### ## ## HIGH VERBOSITY EXAMPLE ## ############################################################################### # run from directory where this script is cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname EXAMPLE_DIR=`pwd` # check whether echo has the -e option if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi $ECHO $ECHO "$EXAMPLE_DIR : starting" $ECHO $ECHO "This example shows how to use pw.x and ph.x to calculate the normal" $ECHO "modes for molecules (CH4) at Gamma." $ECHO # set the needed environment variables . ../../../environment_variables # required executables and pseudopotentials BIN_LIST="pw.x ph.x" PSEUDO_LIST="Si.pz-vbc.UPF H.pz-vbc.UPF C.pz-rrkjus.UPF" $ECHO $ECHO " executables directory: $BIN_DIR" $ECHO " pseudo directory: $PSEUDO_DIR" $ECHO " temporary directory: $TMP_DIR" $ECHO " checking that needed directories and files exist...\c" # check for directories for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do if test ! -d $DIR ; then $ECHO $ECHO "ERROR: $DIR not existent or not a directory" $ECHO "Aborting" exit 1 fi done for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do if test ! -d $DIR ; then mkdir $DIR fi done cd $EXAMPLE_DIR/results # check for executables for FILE in $BIN_LIST ; do if test ! -x $BIN_DIR/$FILE ; then $ECHO $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable" $ECHO "Aborting" exit 1 fi done # check for pseudopotentials for FILE in $PSEUDO_LIST ; do if test ! -r $PSEUDO_DIR/$FILE ; then $ECHO $ECHO "Downloading $FILE to $PSEUDO_DIR...\c" $WGET $PSEUDO_DIR/$FILE $NETWORK_PSEUDO/$FILE 2> /dev/null fi if test $? != 0; then $ECHO $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable" $ECHO "Aborting" exit 1 fi done $ECHO " done" # how to run executables PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX" PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX" DYNMAT_COMMAND=" $BIN_DIR/dynmat.x" $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO " running ph.x as: $PH_COMMAND" $ECHO " running dynmat.x as: $DYNMAT_COMMAND" $ECHO # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/* $ECHO " done" # Self consistent calculation for CH4 cat > ch4.scf.in << EOF ch4 ch4 molecule in a cubic box &control calculation = 'scf', restart_mode='from_scratch', prefix='ch4', tprnfor = .true., pseudo_dir = '$PSEUDO_DIR', outdir='$TMP_DIR' / &system ibrav= 1, celldm(1) =15.0, nat=5, ntyp= 2, ecutwfc =25.0, ecutrho =100.0, / &electrons mixing_beta = 0.5, conv_thr = 1.0d-8 / ATOMIC_SPECIES H 1.0 H.pz-vbc.UPF C 12.0 C.pz-rrkjus.UPF ATOMIC_POSITIONS H 0.080728893 0.080728893 0.080728893 H -0.080728893 -0.080728893 0.080728893 H 0.080728893 -0.080728893 -0.080728893 H -0.080728893 0.080728893 -0.080728893 C 0.000000000 0.000000000 0.000000000 K_POINTS 1 0.0 0.0 0.0 1.0 EOF $ECHO " running the scf calculation for CH4...\c" $PW_COMMAND < ch4.scf.in > ch4.scf.out check_failure $? $ECHO " done" # normal mode calculation for CH4 cat > ch4.nm.in << EOF vibrations of ch4 &inputph tr2_ph=4.0d-17, prefix='ch4', outdir='$TMP_DIR', amass(1)=1.d0, amass(2)=12.d0, asr=.true., zue=.true., epsil=.true., trans=.true., fildyn='ch4.dyn.xml', / 0.0 0.0 0.0 EOF $ECHO " running normal mode calculation for CH4...\c" $PH_COMMAND < ch4.nm.in > ch4.nm.out check_failure $? $ECHO " done" # IR cross sections for CH4 cat > ch4.dyn.in << EOF &input fildyn='ch4.dyn.xml', asr='zero-dim' / EOF $ECHO " running IR cross section calculation for CH4...\c" $DYNMAT_COMMAND < ch4.dyn.in > ch4.dyn.out check_failure $? $ECHO " done" $ECHO $ECHO "$EXAMPLE_DIR: done" PHonon/examples/example04/run_xml_example0000755000700200004540000001317512053145632020030 0ustar marsamoscm#!/bin/sh ############################################################################### ## ## HIGH VERBOSITY EXAMPLE ## ############################################################################### # run from directory where this script is cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname EXAMPLE_DIR=`pwd` # check whether echo has the -e option if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi $ECHO $ECHO "$EXAMPLE_DIR : starting" $ECHO $ECHO "This example shows how to use pw.x and phcg.x to calculate the normal" $ECHO "modes of a molecule (SiH4) at Gamma. It shows also the use of ph.x" $ECHO "for molecules (CH4) at Gamma." $ECHO # set the needed environment variables . ../../../environment_variables # required executables and pseudopotentials BIN_LIST="pw.x ph.x" PSEUDO_LIST="Si.pz-vbc.UPF H.pz-vbc.UPF C.pz-rrkjus.UPF" $ECHO $ECHO " executables directory: $BIN_DIR" $ECHO " pseudo directory: $PSEUDO_DIR" $ECHO " temporary directory: $TMP_DIR" $ECHO " checking that needed directories and files exist...\c" # check for directories for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do if test ! -d $DIR ; then $ECHO $ECHO "ERROR: $DIR not existent or not a directory" $ECHO "Aborting" exit 1 fi done for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do if test ! -d $DIR ; then mkdir $DIR fi done cd $EXAMPLE_DIR/results # check for executables for FILE in $BIN_LIST ; do if test ! -x $BIN_DIR/$FILE ; then $ECHO $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable" $ECHO "Aborting" exit 1 fi done # check for pseudopotentials for FILE in $PSEUDO_LIST ; do if test ! -r $PSEUDO_DIR/$FILE ; then $ECHO $ECHO "Downloading $FILE to $PSEUDO_DIR...\c" $WGET $PSEUDO_DIR/$FILE \ http://www.quantum-espresso.org/pseudo/1.3/UPF/$FILE 2> /dev/null fi if test $? != 0; then $ECHO $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable" $ECHO "Aborting" exit 1 fi done $ECHO " done" # how to run executables PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX" PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX" DYNMAT_COMMAND=" $BIN_DIR/dynmat.x" $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO " running ph.x as: $PH_COMMAND" $ECHO " running dynmat.x as: $DYNMAT_COMMAND" $ECHO # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/* $ECHO " done" # Self consistent calculation for CH4 cat > ch4.scf.xml << EOF 0.0 0.0 0.0 0.0 0.0 1.0 H.pz-vbc.UPF 12.0 C.pz-rrkjus.UPF 0.080728893 0.080728893 0.080728893 -0.080728893 -0.080728893 0.080728893 0.080728893 -0.080728893 -0.080728893 -0.080728893 0.080728893 -0.080728893 0.000000000 0.000000000 0.000000000 from_scratch $PSEUDO_DIR/ $TMP_DIR/ true 25.0 100.0 0.5 1.0d-8 0.0 0.0 0.0 1.0 EOF $ECHO " running the scf calculation for CH4...\c" $PW_COMMAND < ch4.scf.xml > ch4.scf.out check_failure $? $ECHO " done" # normal mode calculation for CH4 cat > ch4.nm.in << EOF vibrations of ch4 &inputph tr2_ph=4.0d-17, prefix='ch4', outdir='$TMP_DIR', amass(1)=1.d0, amass(2)=12.d0, asr=.true., zue=.true., epsil=.true., trans=.true., fildyn='ch4.dyn.xml', / 0.0 0.0 0.0 EOF $ECHO " running normal mode calculation for CH4...\c" $PH_COMMAND < ch4.nm.in > ch4.nm.out check_failure $? $ECHO " done" $ECHO $ECHO "$EXAMPLE_DIR: done" # IR cross sections for CH4 cat > ch4.dyn.in << EOF &input fildyn='ch4.dyn.xml', asr='zero-dim' / EOF $ECHO " running IR cross section calculation for CH4...\c" $DYNMAT_COMMAND < ch4.dyn.in > ch4.dyn.out check_failure $? $ECHO " done" $ECHO $ECHO "$EXAMPLE_DIR: done" PHonon/examples/example04/README0000644000700200004540000000226212053145632015556 0ustar marsamoscm This example shows how to use pw.x and ph.x to calculate the normal modes of a molecule (CH4). 1) make a self-consistent calculation at Gamma. (input=ch4.scf.in, output=ch4.scf.out) Note that you need to specify K_POINTS {Gamma} in order to use Gamma-specific algorithms (i.e. exploit the fact that psi(r) at k=0 are real to keep half of the plane waves and to perform two FFT's at the same time). If you use the alternative syntax, for instance: K_POINTS 1 0. 0. 0. 1. you are NOT using Gamma-specific algorithms. 2) make a phonon calculation for the Gamma point. (input=ch4.nm.in, output=ch4.nm.out) Note that the calculation is not intended to be a good one, but just a test one! Rotation modes have negative frequencies. This is a consequence of the supercell approach. Translational modes have zero frequency because the translational Acoustic Sum Rule (ASR) is imposed by construction in the calculation (option asr=.true.) 3) calculate the IR cross section (input=ch4.dyn.in, output=ch4.dyn.out). By applying the appropriate ASR for molecules (option asr='zero-dim') the rotational modes are forced to have zero frequency as well. PHonon/examples/example05/0000755000700200004540000000000012053440301014664 5ustar marsamoscmPHonon/examples/example05/reference/0000755000700200004540000000000012053440303016624 5ustar marsamoscmPHonon/examples/example05/reference/alas.dynG0000644000700200004540000001200212053145633020372 0ustar marsamoscmDynamical matrix file 2 2 2 10.5750000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1 'Al ' 24590.7656527287 2 'As ' 68285.4026205499 1 1 0.0000000 0.0000000 0.0000000 2 2 0.2500000 0.2500000 0.2500000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.000000000 0.000000000 ) 1 1 0.18710108 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.18710108 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.18710108 0.00000000 1 2 -0.18707943 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.18707943 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.18707943 0.00000000 2 1 -0.18707943 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.18707943 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.18707943 0.00000000 2 2 0.18707444 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.18707444 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.18707444 0.00000000 Dielectric Tensor: 8.811693909578 0.000000000000 0.000000000000 0.000000000000 8.811693909578 0.000000000000 0.000000000000 0.000000000000 8.811693909578 Effective Charges E-U: Z_{alpha}{s,beta} atom # 1 2.141933346072 0.000000000000 0.000000000000 0.000000000000 2.141933346072 0.000000000000 0.000000000000 0.000000000000 2.141933346072 atom # 2 -2.143265710951 0.000000000000 0.000000000000 0.000000000000 -2.143265710951 0.000000000000 0.000000000000 0.000000000000 -2.143265710951 Raman tensor (A^2) atom # 1 pol. 1 0.510490112001E-15 0.586682666031E-15 -0.220958406687E-15 -0.510490112001E-15 -0.586682666031E-15 -0.517075872943E+01 0.160766289003E-14 -0.517075872943E+01 -0.586682666031E-15 atom # 1 pol. 2 -0.124193863069E-14 -0.586682666031E-15 -0.517075872943E+01 -0.586682666031E-15 0.220958406687E-15 -0.131813118472E-14 -0.517075872943E+01 -0.131813118472E-14 -0.144765852657E-15 atom # 1 pol. 3 0.327627982329E-15 -0.517075872943E+01 -0.403820536359E-15 -0.517075872943E+01 -0.113526905505E-14 0.259816609242E-14 0.327627982329E-15 0.259816609242E-14 -0.186671757373E-14 atom # 2 pol. 1 0.731448518688E-15 -0.109717277803E-14 0.731448518688E-15 -0.128003490770E-14 -0.310865620442E-14 0.522505958696E+01 0.000000000000E+00 0.522505958696E+01 0.000000000000E+00 atom # 2 pol. 2 -0.128003490770E-14 -0.164575916705E-14 0.522505958696E+01 -0.128003490770E-14 -0.164575916705E-14 0.201148342639E-14 0.522505958696E+01 -0.182862129672E-15 -0.274293194508E-14 atom # 2 pol. 3 0.109717277803E-14 0.522505958696E+01 0.365724259344E-15 0.522505958696E+01 0.365724259344E-15 -0.109717277803E-14 0.109717277803E-14 0.109717277803E-14 0.109717277803E-14 Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** omega( 1) = 0.044075 [THz] = 1.470192 [cm-1] ( -0.364969 0.000000 0.118658 0.000000 0.593862 0.000000 ) ( -0.365003 0.000000 0.118669 0.000000 0.593916 0.000000 ) omega( 2) = 0.044075 [THz] = 1.470192 [cm-1] ( -0.187617 0.000000 -0.681410 0.000000 0.020847 0.000000 ) ( -0.187634 0.000000 -0.681473 0.000000 0.020849 0.000000 ) omega( 3) = 0.044075 [THz] = 1.470192 [cm-1] ( -0.575805 0.000000 0.146816 0.000000 -0.383207 0.000000 ) ( -0.575858 0.000000 0.146829 0.000000 -0.383242 0.000000 ) omega( 4) = 10.582824 [THz] = 353.007358 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 -0.940862 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 0.338790 0.000000 ) omega( 5) = 10.582824 [THz] = 353.007358 [cm-1] ( 0.550838 0.000000 0.762757 0.000000 0.000000 0.000000 ) ( -0.198348 0.000000 -0.274657 0.000000 0.000000 0.000000 ) omega( 6) = 10.582824 [THz] = 353.007358 [cm-1] ( -0.762757 0.000000 0.550838 0.000000 0.000000 0.000000 ) ( 0.274657 0.000000 -0.198348 0.000000 0.000000 0.000000 ) ************************************************************************** PHonon/examples/example05/reference/alas.ph.out0000644000700200004540000004545312053145633020726 0ustar marsamoscm Program PHONON v.4.1a starts ... Today is 10Jul2009 at 18: 3:48 Parallel version (MPI) Number of processors in use: 1 Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 16 npp = 16 ncplane = 256 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 16 151 1243 16 151 1243 61 307 WRITING PATTERNS TO FILE alas.drho.pat bravais-lattice index = 2 lattice parameter (a_0) = 10.5750 a.u. unit-cell volume = 295.6522 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 10.0000 Ry charge density cut-off = 40.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.57500 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 25 Sym.Ops. (with q -> -q+G ) G cutoff = 113.3081 ( 1243 G-vectors) FFT grid: ( 16, 16, 16) number of k points= 10 cart. coord. in units 2pi/a_0 k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0625000 k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.1875000 k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.1875000 k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.1875000 k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.1875000 k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.3750000 k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.3750000 k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.1875000 k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0625000 k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.1875000 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Electric field: Dielectric constant Born effective charges Raman tensor Electro-optic tensor Atomic displacements: There are 2 irreducible representations Representation 1 3 modes -T_2 G_15 P_4 To be done Representation 2 3 modes -T_2 G_15 P_4 To be done PHONON : 0.50s CPU time, 0.52s wall time Alpha used in Ewald sum = 0.4000 Electric Fields Calculation iter # 1 total cpu time : 1.1 secs av.it.: 6.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.227E-05 iter # 2 total cpu time : 1.4 secs av.it.: 9.6 thresh= 0.151E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.113E-06 iter # 3 total cpu time : 1.7 secs av.it.: 9.3 thresh= 0.336E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.714E-09 iter # 4 total cpu time : 1.9 secs av.it.: 9.5 thresh= 0.267E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.312E-11 iter # 5 total cpu time : 2.2 secs av.it.: 8.9 thresh= 0.177E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.642E-13 End of electric fields calculation Dielectric constant in cartesian axis ( 8.813895963 0.000000000 0.000000000 ) ( 0.000000000 8.813895963 0.000000000 ) ( 0.000000000 0.000000000 8.813895963 ) Effective charges (d Force / dE) in cartesian axis atom 1 Al Ex ( 2.14193 0.00000 0.00000 ) Ey ( 0.00000 2.14193 0.00000 ) Ez ( 0.00000 0.00000 2.14193 ) atom 2 As Ex ( -2.14327 0.00000 0.00000 ) Ey ( 0.00000 -2.14327 0.00000 ) Ez ( 0.00000 0.00000 -2.14327 ) Calling punch_plot_e Writing on file alas.drho Computing Pc [DH,Drho] |psi> Derivative coefficient: 0.001000 Threshold: 1.00E-12 Non-scf u_k: avg # of iterations = 15.1 Non-scf Du_k: avg # of iterations = 21.1 Dielectric constant from finite-differences ( 8.811693910 0.000000000 0.000000000 ) ( 0.000000000 8.811693910 0.000000000 ) ( 0.000000000 0.000000000 8.811693910 ) Electro-optic tensor is defined as the derivative of the dielectric tensor with respect to one electric field units are Rydberg a.u. to obtain the static chi^2 multiply by 1/2 to convert to pm/Volt multiply per 2.7502 Electro-optic tensor in cartesian axis: ( 0.000000000 0.000000000 0.000000000 ) ( 0.000000000 0.000000000 40.458138527 ) ( 0.000000000 40.458138527 0.000000000 ) ( 0.000000000 0.000000000 40.458138527 ) ( 0.000000000 0.000000000 0.000000000 ) ( 40.458138527 0.000000000 0.000000000 ) ( 0.000000000 40.458138527 0.000000000 ) ( 40.458138527 0.000000000 0.000000000 ) ( 0.000000000 0.000000000 0.000000000 ) Electro-optic tensor: contribution # 1 ( 0.000000000 0.000000000 0.000000000 ) ( 0.000000000 0.000000000 40.459142551 ) ( 0.000000000 40.459142551 0.000000000 ) ( 0.000000000 0.000000000 40.459142551 ) ( 0.000000000 0.000000000 0.000000000 ) ( 40.459142551 0.000000000 0.000000000 ) ( 0.000000000 40.459142551 0.000000000 ) ( 40.459142551 0.000000000 0.000000000 ) ( 0.000000000 0.000000000 0.000000000 ) Electro-optic tensor: contribution # 2 ( 0.000000000 0.000000000 0.000000000 ) ( 0.000000000 0.000000000 -0.001004024 ) ( 0.000000000 -0.001004024 0.000000000 ) ( 0.000000000 0.000000000 -0.001004024 ) ( 0.000000000 0.000000000 0.000000000 ) ( -0.001004024 0.000000000 0.000000000 ) ( 0.000000000 -0.001004024 0.000000000 ) ( -0.001004024 0.000000000 0.000000000 ) ( 0.000000000 0.000000000 0.000000000 ) Computing Second order response iter # 1 av.it.: 8.9 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.207E-04 iter # 2 av.it.: 10.1 thresh= 0.455E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.163E-05 iter # 3 av.it.: 9.8 thresh= 0.128E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.639E-07 iter # 4 av.it.: 9.8 thresh= 0.253E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.203E-08 iter # 5 av.it.: 9.8 thresh= 0.451E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.385E-10 iter # 6 av.it.: 9.9 thresh= 0.620E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.854E-12 Raman tensor (au^-1) in cartesian axis atom 1 ( 0.000000000 0.000000000 0.000000000 ) ( 0.000000000 0.000000000 -0.784839295 ) ( 0.000000000 -0.784839295 0.000000000 ) ( 0.000000000 0.000000000 -0.784839295 ) ( 0.000000000 0.000000000 0.000000000 ) ( -0.784839295 0.000000000 0.000000000 ) ( 0.000000000 -0.784839295 0.000000000 ) ( -0.784839295 0.000000000 0.000000000 ) ( 0.000000000 0.000000000 0.000000000 ) atom 2 ( 0.000000000 0.000000000 0.000000000 ) ( 0.000000000 0.000000000 0.793081305 ) ( 0.000000000 0.793081305 0.000000000 ) ( 0.000000000 0.000000000 0.793081305 ) ( 0.000000000 0.000000000 0.000000000 ) ( 0.793081305 0.000000000 0.000000000 ) ( 0.000000000 0.793081305 0.000000000 ) ( 0.793081305 0.000000000 0.000000000 ) ( 0.000000000 0.000000000 0.000000000 ) Raman tensor (A^2) atom # 1 pol. 1 0.510490112001E-15 0.586682666031E-15 -0.220958406687E-15 -0.510490112001E-15 -0.586682666031E-15 -0.517075872943E+01 0.160766289003E-14 -0.517075872943E+01 -0.586682666031E-15 atom # 1 pol. 2 -0.124193863069E-14 -0.586682666031E-15 -0.517075872943E+01 -0.586682666031E-15 0.220958406687E-15 -0.131813118472E-14 -0.517075872943E+01 -0.131813118472E-14 -0.144765852657E-15 atom # 1 pol. 3 0.327627982329E-15 -0.517075872943E+01 -0.403820536359E-15 -0.517075872943E+01 -0.113526905505E-14 0.259816609242E-14 0.327627982329E-15 0.259816609242E-14 -0.186671757373E-14 atom # 2 pol. 1 0.731448518688E-15 -0.109717277803E-14 0.731448518688E-15 -0.128003490770E-14 -0.310865620442E-14 0.522505958696E+01 0.000000000000E+00 0.522505958696E+01 0.000000000000E+00 atom # 2 pol. 2 -0.128003490770E-14 -0.164575916705E-14 0.522505958696E+01 -0.128003490770E-14 -0.164575916705E-14 0.201148342639E-14 0.522505958696E+01 -0.182862129672E-15 -0.274293194508E-14 atom # 2 pol. 3 0.109717277803E-14 0.522505958696E+01 0.365724259344E-15 0.522505958696E+01 0.365724259344E-15 -0.109717277803E-14 0.109717277803E-14 0.109717277803E-14 0.109717277803E-14 Representation # 1 modes # 1 2 3 Self-consistent Calculation iter # 1 total cpu time : 12.6 secs av.it.: 5.7 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.877E-06 iter # 2 total cpu time : 12.8 secs av.it.: 9.5 thresh= 0.936E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.428E-07 iter # 3 total cpu time : 13.1 secs av.it.: 9.2 thresh= 0.207E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.509E-10 iter # 4 total cpu time : 13.4 secs av.it.: 9.4 thresh= 0.713E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.116E-11 iter # 5 total cpu time : 13.7 secs av.it.: 9.2 thresh= 0.108E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.126E-13 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 4 5 6 Self-consistent Calculation iter # 1 total cpu time : 13.9 secs av.it.: 4.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.542E-07 iter # 2 total cpu time : 14.1 secs av.it.: 9.4 thresh= 0.233E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.477E-09 iter # 3 total cpu time : 14.4 secs av.it.: 9.3 thresh= 0.218E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.392E-10 iter # 4 total cpu time : 14.7 secs av.it.: 9.1 thresh= 0.626E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.239E-11 iter # 5 total cpu time : 15.0 secs av.it.: 9.2 thresh= 0.155E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.846E-15 End of self-consistent calculation Convergence has been achieved Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Dielectric constant in cartesian axis ( 8.81169 0.00000 0.00000 ) ( 0.00000 8.81169 0.00000 ) ( 0.00000 0.00000 8.81169 ) Effective charges (d Force / dE) in cartesian axis atom 1 Al Ex ( 2.14193 0.00000 0.00000 ) Ey ( 0.00000 2.14193 0.00000 ) Ez ( 0.00000 0.00000 2.14193 ) atom 2 As Ex ( -2.14327 0.00000 0.00000 ) Ey ( 0.00000 -2.14327 0.00000 ) Ez ( 0.00000 0.00000 -2.14327 ) Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** omega( 1) = 0.044075 [THz] = 1.470192 [cm-1] omega( 2) = 0.044075 [THz] = 1.470192 [cm-1] omega( 3) = 0.044075 [THz] = 1.470192 [cm-1] omega( 4) = 10.582824 [THz] = 353.007358 [cm-1] omega( 5) = 10.582824 [THz] = 353.007358 [cm-1] omega( 6) = 10.582824 [THz] = 353.007358 [cm-1] ************************************************************************** Mode symmetry, T_d (-43m) point group: omega( 1 - 3) = 1.5 [cm-1] --> T_2 G_15 P_4 I+R omega( 4 - 6) = 353.0 [cm-1] --> T_2 G_15 P_4 I+R ************************************************************************** Calling punch_plot_ph Writing on file alas.drho PWSCF : 14.55s CPU Called by init_run: Called by electrons: v_of_rho : 0.00s CPU Called by c_bands: init_us_2 : 0.02s CPU ( 330 calls, 0.000 s avg) Called by *egterg: h_psi : 0.61s CPU ( 3524 calls, 0.000 s avg) cdiaghg : 0.00s CPU ( 24 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.25s CPU ( 20559 calls, 0.000 s avg) General routines calbec : 0.61s CPU ( 42424 calls, 0.000 s avg) cft3s : 9.91s CPU ( 149878 calls, 0.000 s avg) davcio : 0.02s CPU ( 4039 calls, 0.000 s avg) Parallel routines PHONON : 15.02s CPU time, 16.27s wall time INITIALIZATION: phq_setup : 0.00s CPU phq_init : 0.01s CPU phq_init : 0.01s CPU init_vloc : 0.00s CPU init_us_1 : 0.02s CPU DIELECTRIC CONSTANT AND EFFECTIVE CHARGES: solve_e : 1.70s CPU dielec : 0.00s CPU zstar_eu : 0.05s CPU RAMAN COEFFICIENTS, THIRD-ORDER CHI: dhdrhopsi : 6.35s CPU el_opt : 0.00s CPU dvpsi_e2 : 0.12s CPU solve_e2 : 3.39s CPU DYNAMICAL MATRIX: dynmat0 : 0.00s CPU phqscf : 2.61s CPU dynmatrix : 0.00s CPU phqscf : 2.61s CPU solve_linter : 2.59s CPU ( 2 calls, 1.297 s avg) drhodv : 0.01s CPU ( 2 calls, 0.004 s avg) dynmat0 : 0.00s CPU dynmat_us : 0.00s CPU d2ionq : 0.00s CPU dynmat_us : 0.00s CPU phqscf : 2.61s CPU solve_linter : 2.59s CPU ( 2 calls, 1.297 s avg) solve_linter : 2.59s CPU ( 2 calls, 1.297 s avg) dvqpsi_us : 0.32s CPU ( 360 calls, 0.001 s avg) ortho : 0.01s CPU ( 660 calls, 0.000 s avg) cgsolve : 11.30s CPU ( 1200 calls, 0.009 s avg) incdrhoscf : 0.54s CPU ( 810 calls, 0.001 s avg) vpsifft : 0.19s CPU ( 240 calls, 0.001 s avg) dv_of_drho : 0.03s CPU ( 90 calls, 0.000 s avg) mix_pot : 0.03s CPU ( 21 calls, 0.001 s avg) psymdvscf : 0.14s CPU ( 12 calls, 0.012 s avg) dvqpsi_us : 0.32s CPU ( 360 calls, 0.001 s avg) dvqpsi_us_on : 0.02s CPU ( 360 calls, 0.000 s avg) cgsolve : 11.30s CPU ( 1200 calls, 0.009 s avg) ch_psi : 11.07s CPU ( 17035 calls, 0.001 s avg) ch_psi : 11.07s CPU ( 17035 calls, 0.001 s avg) h_psiq : 10.28s CPU ( 17035 calls, 0.001 s avg) last : 0.71s CPU ( 17035 calls, 0.000 s avg) h_psiq : 10.28s CPU ( 17035 calls, 0.001 s avg) firstfft : 4.56s CPU ( 62220 calls, 0.000 s avg) secondfft : 4.29s CPU ( 62220 calls, 0.000 s avg) add_vuspsi : 0.25s CPU ( 20559 calls, 0.000 s avg) incdrhoscf : 0.54s CPU ( 810 calls, 0.001 s avg) General routines calbec : 0.61s CPU ( 42424 calls, 0.000 s avg) cft3s : 9.91s CPU ( 149878 calls, 0.000 s avg) davcio : 0.02s CPU ( 4039 calls, 0.000 s avg) write_rec : 0.12s CPU ( 23 calls, 0.005 s avg) PHonon/examples/example05/reference/alas.scf.out0000644000700200004540000002514212053145633021063 0ustar marsamoscm Program PWSCF v.4.1a starts ... Today is 10Jul2009 at 18: 3:47 Parallel version (MPI) Number of processors in use: 1 For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW Current dimensions of program pwscf are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Waiting for input... Subspace diagonalization in iterative solution of the eigenvalue problem: Too few procs for parallel algorithm we need at least 4 procs per pool a serial algorithm will be used Planes per process (thick) : nr3 = 16 npp = 16 ncplane = 256 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 16 151 1243 16 151 1243 61 307 bravais-lattice index = 2 lattice parameter (a_0) = 10.5750 a.u. unit-cell volume = 295.6522 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 10.0000 Ry charge density cutoff = 40.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.575000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 10 cart. coord. in units 2pi/a_0 k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0625000 k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.1875000 k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.1875000 k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.1875000 k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.1875000 k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.3750000 k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.3750000 k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.1875000 k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0625000 k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.1875000 G cutoff = 113.3081 ( 1243 G-vectors) FFT grid: ( 16, 16, 16) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 165, 4) NL pseudopotentials 0.02 Mb ( 165, 8) Each V/rho on FFT grid 0.06 Mb ( 4096) Each G-vector array 0.01 Mb ( 1243) G-vector shells 0.00 Mb ( 39) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 165, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) Arrays for rho mixing 0.50 Mb ( 4096, 8) Initial potential from superposition of free atoms starting charge 7.99774, renormalised to 8.00000 Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.11 secs per-process dynamical memory: 4.8 Mb Self-consistent Calculation iteration # 1 ecut= 10.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.99E-04, avg # of iterations = 1.0 total cpu time spent up to now is 0.16 secs total energy = -16.88461560 Ry Harris-Foulkes estimate = -16.90689221 Ry estimated scf accuracy < 0.06272218 Ry iteration # 2 ecut= 10.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.84E-04, avg # of iterations = 2.0 total cpu time spent up to now is 0.19 secs total energy = -16.89199871 Ry Harris-Foulkes estimate = -16.89442355 Ry estimated scf accuracy < 0.00581564 Ry iteration # 3 ecut= 10.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.27E-05, avg # of iterations = 2.0 total cpu time spent up to now is 0.22 secs total energy = -16.89311354 Ry Harris-Foulkes estimate = -16.89316024 Ry estimated scf accuracy < 0.00034465 Ry iteration # 4 ecut= 10.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-06, avg # of iterations = 1.2 total cpu time spent up to now is 0.25 secs total energy = -16.89313082 Ry Harris-Foulkes estimate = -16.89313549 Ry estimated scf accuracy < 0.00000866 Ry iteration # 5 ecut= 10.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-07, avg # of iterations = 3.0 total cpu time spent up to now is 0.28 secs total energy = -16.89313514 Ry Harris-Foulkes estimate = -16.89313640 Ry estimated scf accuracy < 0.00000217 Ry iteration # 6 ecut= 10.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-08, avg # of iterations = 2.0 total cpu time spent up to now is 0.32 secs End of self-consistent calculation k =-0.1250 0.1250 0.1250 ( 165 PWs) bands (ev): -6.7203 3.6322 4.7966 4.7966 k =-0.3750 0.3750-0.1250 ( 157 PWs) bands (ev): -5.8921 1.0581 3.2884 4.4800 k = 0.3750-0.3750 0.6250 ( 158 PWs) bands (ev): -5.1946 -0.4860 3.2822 3.8705 k = 0.1250-0.1250 0.3750 ( 160 PWs) bands (ev): -6.2796 2.1982 4.0712 4.1314 k =-0.1250 0.6250 0.1250 ( 155 PWs) bands (ev): -5.4841 0.8267 2.9807 3.3355 k = 0.6250-0.1250 0.8750 ( 158 PWs) bands (ev): -4.7240 -0.1497 1.6752 2.7186 k = 0.3750 0.1250 0.6250 ( 158 PWs) bands (ev): -5.2652 0.1959 2.3926 3.5959 k =-0.1250-0.8750 0.1250 ( 162 PWs) bands (ev): -4.7818 -0.2454 2.2803 2.9206 k =-0.3750 0.3750 0.3750 ( 153 PWs) bands (ev): -5.5856 0.0197 4.2391 4.2391 k = 0.3750-0.3750 1.1250 ( 160 PWs) bands (ev): -4.9466 -0.1900 1.7577 3.6103 ! total energy = -16.89313559 Ry Harris-Foulkes estimate = -16.89313559 Ry estimated scf accuracy < 9.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 3.38121486 Ry hartree contribution = 1.53625911 Ry xc contribution = -4.79468618 Ry ewald contribution = -17.01592337 Ry convergence has been achieved in 6 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -96.80 -0.00065803 0.00000000 0.00000000 -96.80 0.00 0.00 0.00000000 -0.00065803 0.00000000 0.00 -96.80 0.00 0.00000000 0.00000000 -0.00065803 0.00 0.00 -96.80 Writing output data file alas.save PWSCF : 0.42s CPU time, 0.47s wall time init_run : 0.07s CPU electrons : 0.21s CPU forces : 0.00s CPU stress : 0.02s CPU Called by init_run: wfcinit : 0.02s CPU potinit : 0.00s CPU Called by electrons: c_bands : 0.16s CPU ( 7 calls, 0.023 s avg) sum_band : 0.03s CPU ( 7 calls, 0.005 s avg) v_of_rho : 0.01s CPU ( 7 calls, 0.001 s avg) mix_rho : 0.00s CPU ( 7 calls, 0.000 s avg) Called by c_bands: init_us_2 : 0.02s CPU ( 170 calls, 0.000 s avg) cegterg : 0.15s CPU ( 70 calls, 0.002 s avg) Called by *egterg: h_psi : 0.14s CPU ( 212 calls, 0.001 s avg) g_psi : 0.00s CPU ( 132 calls, 0.000 s avg) cdiaghg : 0.01s CPU ( 192 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.00s CPU ( 212 calls, 0.000 s avg) General routines calbec : 0.00s CPU ( 232 calls, 0.000 s avg) cft3s : 0.13s CPU ( 2049 calls, 0.000 s avg) davcio : 0.00s CPU ( 240 calls, 0.000 s avg) Parallel routines PHonon/examples/example05/run_example0000755000700200004540000000652612053145633017154 0ustar marsamoscm#!/bin/sh ############################################################################### ## ## HIGH VERBOSITY EXAMPLE ## ############################################################################### # run from directory where this script is cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname EXAMPLE_DIR=`pwd` # check whether echo has the -e option if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi $ECHO $ECHO "$EXAMPLE_DIR : starting" $ECHO $ECHO "This example shows how to use pw.x and ph.x to calculate" $ECHO "the Raman tensor for AlAs." # set the needed environment variables . ../../../environment_variables # required executables and pseudopotentials BIN_LIST="pw.x ph.x" PSEUDO_LIST="Al.pz-vbc.UPF As.pz-bhs.UPF" $ECHO $ECHO " executables directory: $BIN_DIR" $ECHO " pseudo directory: $PSEUDO_DIR" $ECHO " temporary directory: $TMP_DIR" $ECHO " checking that needed directories and files exist...\c" # check for directories for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do if test ! -d $DIR ; then $ECHO $ECHO "ERROR: $DIR not existent or not a directory" $ECHO "Aborting" exit 1 fi done for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do if test ! -d $DIR ; then mkdir $DIR fi done cd $EXAMPLE_DIR/results # check for executables for FILE in $BIN_LIST ; do if test ! -x $BIN_DIR/$FILE ; then $ECHO $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable" $ECHO "Aborting" exit 1 fi done # check for pseudopotentials for FILE in $PSEUDO_LIST ; do if test ! -r $PSEUDO_DIR/$FILE ; then $ECHO $ECHO "Downloading $FILE to $PSEUDO_DIR...\c" $WGET $PSEUDO_DIR/$FILE $NETWORK_PSEUDO/$FILE 2> /dev/null fi if test $? != 0; then $ECHO $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable" $ECHO "Aborting" exit 1 fi done $ECHO " done" # how to run executables PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX" PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX" $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO " running ph.x as: $PH_COMMAND" $ECHO # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/* $ECHO " done" # # self-consistent calculation # cat > alas.scf.in << EOF &control calculation='scf' restart_mode='from_scratch', tstress = .true. tprnfor = .true. prefix='alas', pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' / &system nosym = .false., ibrav= 2, celldm(1) =10.575, nat= 2, ntyp= 2, ecutwfc = 10.0 / &electrons conv_thr = 1.0d-8 mixing_beta = 0.7 / ATOMIC_SPECIES Al 26.98 Al.pz-vbc.UPF As 74.92 As.pz-bhs.UPF ATOMIC_POSITIONS Al 0.00 0.00 0.00 As 0.25 0.25 0.25 K_POINTS {automatic} 4 4 4 1 1 1 EOF $ECHO " running the scf calculation...\c" $PW_COMMAND < alas.scf.in > alas.scf.out check_failure $? $ECHO " done" # response calculation cat > alas.ph.in << EOF phonons of AlAs at Gamma &inputph tr2_ph=1.0d-12, prefix='alas', epsil=.true., trans=.true., lraman=.true., elop=.true., amass(1)=26.98, amass(2)=74.92, outdir='$TMP_DIR/', fildyn='alas.dynG', fildrho='alas.drho', / 0.0 0.0 0.0 EOF $ECHO " running the response calculation...\c" $PH_COMMAND < alas.ph.in > alas.ph.out check_failure $? $ECHO " done" $ECHO $ECHO "$EXAMPLE_DIR: done" PHonon/examples/example05/run_xml_example0000755000700200004540000001136212053145633020026 0ustar marsamoscm#!/bin/sh ############################################################################### ## ## HIGH VERBOSITY EXAMPLE ## ############################################################################### # run from directory where this script is cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname EXAMPLE_DIR=`pwd` # check whether echo has the -e option if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi $ECHO $ECHO "$EXAMPLE_DIR : starting" $ECHO $ECHO "This example shows how to use pw.x and ph.x to calculate" $ECHO "the Raman tensor for AlAs." # set the needed environment variables . ../../../environment_variables # required executables and pseudopotentials BIN_LIST="pw.x ph.x" PSEUDO_LIST="Al.pz-vbc.UPF As.pz-bhs.UPF" $ECHO $ECHO " executables directory: $BIN_DIR" $ECHO " pseudo directory: $PSEUDO_DIR" $ECHO " temporary directory: $TMP_DIR" $ECHO " checking that needed directories and files exist...\c" # check for directories for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do if test ! -d $DIR ; then $ECHO $ECHO "ERROR: $DIR not existent or not a directory" $ECHO "Aborting" exit 1 fi done for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do if test ! -d $DIR ; then mkdir $DIR fi done cd $EXAMPLE_DIR/results # check for executables for FILE in $BIN_LIST ; do if test ! -x $BIN_DIR/$FILE ; then $ECHO $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable" $ECHO "Aborting" exit 1 fi done # check for pseudopotentials for FILE in $PSEUDO_LIST ; do if test ! -r $PSEUDO_DIR/$FILE ; then $ECHO $ECHO "Downloading $FILE to $PSEUDO_DIR...\c" $WGET $PSEUDO_DIR/$FILE \ http://www.quantum-espresso.org/pseudo/1.3/UPF/$FILE 2> /dev/null fi if test $? != 0; then $ECHO $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable" $ECHO "Aborting" exit 1 fi done $ECHO " done" # how to run executables PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX" PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX" $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO " running ph.x as: $PH_COMMAND" $ECHO # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/* $ECHO " done" # # self-consistent calculation # cat > alas.scf.xml << EOF 0.0 0.0 0.0 0.0 0.0 26.98 Al.pz-vbc.UPF 74.92 As.pz-bhs.UPF 0.00 0.00 0.00 0.25 0.25 0.25 from_scratch $PSEUDO_DIR/ $TMP_DIR/ true true 10.0 0.7 1.0d-8 false 4 4 4 1 1 1 EOF $ECHO " running the scf calculation...\c" $PW_COMMAND < alas.scf.xml > alas.scf.out check_failure $? $ECHO " done" # response calculation cat > alas.ph.in << EOF phonons of AlAs at Gamma &inputph tr2_ph=1.0d-12, prefix='alas', epsil=.true., trans=.true., lraman=.true., elop=.true., amass(1)=26.98, amass(2)=74.92, outdir='$TMP_DIR/', fildyn='alas.dynG', fildrho='alas.drho', / 0.0 0.0 0.0 EOF $ECHO " running the response calculation...\c" $PH_COMMAND < alas.ph.in > alas.ph.out check_failure $? $ECHO " done" $ECHO $ECHO "$EXAMPLE_DIR: done" PHonon/examples/example05/README0000644000700200004540000000035312053145633015557 0ustar marsamoscmExample for calculating the Raman tensor This example shows how to calculate the nonlinear susceptibility and the Raman tensor using second-order response, as described in: M. Lazzeri and F. Mauri, Phys. Rev. Lett. 90, 036401 (2003) PHonon/examples/run_all_examples0000755000700200004540000000076512053145633016366 0ustar marsamoscm#!/bin/sh # run from directory where this script is cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname echo echo "run_all_examples: starting" # run all examples for dir in example* Partial_example Recover_example Image_example ; do if test -f $dir/run_example then sh $dir/run_example fi done if test -f GRID_example/run_example then sh GRID_example/run_example sh GRID_example/run_example_1 sh GRID_example/run_example_2 fi echo echo "run_all_examples: done" PHonon/examples/example10/0000755000700200004540000000000012053440301014660 5ustar marsamoscmPHonon/examples/example10/reference/0000755000700200004540000000000012053440303016620 5ustar marsamoscmPHonon/examples/example10/reference/si.scf.out0000644000700200004540000002155512053145632020555 0ustar marsamoscm Program PWSCF v.4.1a starts ... Today is 10Jul2009 at 17: 9:49 Parallel version (MPI) Number of processors in use: 1 For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW Current dimensions of program pwscf are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Waiting for input... Fixed quantization axis for GGA: 0.000000 0.000000 0.000000 Subspace diagonalization in iterative solution of the eigenvalue problem: Too few procs for parallel algorithm we need at least 4 procs per pool a serial algorithm will be used Planes per process (thick) : nr3 = 24 npp = 24 ncplane = 576 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 24 301 3383 24 301 3383 91 561 Generating pointlists ... new r_m : 0.1786 bravais-lattice index = 2 lattice parameter (a_0) = 10.3500 a.u. unit-cell volume = 277.1795 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 8.00 number of Kohn-Sham states= 8 kinetic-energy cutoff = 20.0000 Ry charge density cutoff = 80.0000 Ry convergence threshold = 1.0E-10 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBX PBC (1434) Non magnetic calculation with spin-orbit celldm(1)= 10.350000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Si read from file Si.rel-pbe-rrkj.UPF Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1141 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 1 atomic species valence mass pseudopotential Si 4.00 28.08550 Si( 1.00) 48 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 2 cart. coord. in units 2pi/a_0 k( 1) = ( -0.2500000 0.2500000 0.2500000), wk = 0.2500000 k( 2) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.7500000 G cutoff = 217.0756 ( 3383 G-vectors) FFT grid: ( 24, 24, 24) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 840, 8) NL pseudopotentials 0.09 Mb ( 420, 14) Each V/rho on FFT grid 0.21 Mb ( 13824) Each G-vector array 0.03 Mb ( 3383) G-vector shells 0.00 Mb ( 75) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.41 Mb ( 840, 32) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.00 Mb ( 14, 2, 8) Arrays for rho mixing 1.69 Mb ( 13824, 8) Initial potential from superposition of free atoms starting charge 7.99890, renormalised to 8.00000 Starting wfc are 16 atomic wfcs total cpu time spent up to now is 0.37 secs per-process dynamical memory: 13.1 Mb Self-consistent Calculation iteration # 1 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.42E-04, avg # of iterations = 1.0 total cpu time spent up to now is 0.60 secs total energy = -15.73845131 Ry Harris-Foulkes estimate = -15.75190054 Ry estimated scf accuracy < 0.05922188 Ry iteration # 2 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.40E-04, avg # of iterations = 1.0 total cpu time spent up to now is 0.71 secs total energy = -15.74050230 Ry Harris-Foulkes estimate = -15.74052094 Ry estimated scf accuracy < 0.00285536 Ry iteration # 3 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-05, avg # of iterations = 2.0 total cpu time spent up to now is 0.83 secs total energy = -15.74072162 Ry Harris-Foulkes estimate = -15.74072667 Ry estimated scf accuracy < 0.00005171 Ry iteration # 4 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.46E-07, avg # of iterations = 3.0 total cpu time spent up to now is 0.99 secs total energy = -15.74074837 Ry Harris-Foulkes estimate = -15.74074838 Ry estimated scf accuracy < 0.00000071 Ry iteration # 5 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.87E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1.13 secs total energy = -15.74074860 Ry Harris-Foulkes estimate = -15.74074860 Ry estimated scf accuracy < 0.00000005 Ry iteration # 6 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.67E-10, avg # of iterations = 2.5 total cpu time spent up to now is 1.29 secs total energy = -15.74074862 Ry Harris-Foulkes estimate = -15.74074862 Ry estimated scf accuracy < 4.3E-09 Ry iteration # 7 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.37E-11, avg # of iterations = 2.5 total cpu time spent up to now is 1.43 secs End of self-consistent calculation k =-0.2500 0.2500 0.2500 ( 417 PWs) bands (ev): -5.0080 -5.0080 2.1223 2.1223 5.2486 5.2486 5.2795 5.2795 k = 0.2500-0.2500 0.7500 ( 420 PWs) bands (ev): -3.1341 -3.1341 -0.3117 -0.3117 2.5528 2.5528 3.8516 3.8516 ! total energy = -15.74074862 Ry Harris-Foulkes estimate = -15.74074862 Ry estimated scf accuracy < 5.1E-11 Ry The total energy is the sum of the following terms: one-electron contribution = 4.58222651 Ry hartree contribution = 1.13610115 Ry xc contribution = -4.80424174 Ry ewald contribution = -16.65483455 Ry convergence has been achieved in 7 iterations Writing output data file Si_pbe.save PWSCF : 1.51s CPU time, 3.72s wall time init_run : 0.32s CPU electrons : 1.06s CPU Called by init_run: wfcinit : 0.06s CPU potinit : 0.02s CPU Called by electrons: c_bands : 0.71s CPU ( 8 calls, 0.089 s avg) sum_band : 0.16s CPU ( 8 calls, 0.019 s avg) v_of_rho : 0.14s CPU ( 8 calls, 0.018 s avg) mix_rho : 0.03s CPU ( 8 calls, 0.004 s avg) Called by c_bands: init_us_2 : 0.01s CPU ( 34 calls, 0.000 s avg) cegterg : 0.70s CPU ( 16 calls, 0.044 s avg) Called by *egterg: h_psi : 0.70s CPU ( 50 calls, 0.014 s avg) g_psi : 0.02s CPU ( 32 calls, 0.000 s avg) cdiaghg : 0.01s CPU ( 46 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.01s CPU ( 50 calls, 0.000 s avg) General routines calbec : 0.01s CPU ( 50 calls, 0.000 s avg) cft3s : 0.78s CPU ( 1905 calls, 0.000 s avg) davcio : 0.00s CPU ( 50 calls, 0.000 s avg) Parallel routines PHonon/examples/example10/reference/si.phG.out0000644000700200004540000002665312053145632020524 0ustar marsamoscm Program PHONON v.4.1a starts ... Today is 10Jul2009 at 17: 9:51 Parallel version (MPI) Number of processors in use: 1 Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 24 npp = 24 ncplane = 576 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 24 301 3383 24 301 3383 91 561 bravais-lattice index = 2 lattice parameter (a_0) = 10.3500 a.u. unit-cell volume = 277.1795 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 kinetic-energy cut-off = 20.0000 Ry charge density cut-off = 80.0000 Ry convergence threshold = 1.0E-16 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PW PBX PBC (1434) Non magnetic calculation with spin-orbit celldm(1)= 10.35000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Si 28.0855 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 Si 28.0855 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 49 Sym.Ops. (with q -> -q+G ) G cutoff = 217.0756 ( 3383 G-vectors) FFT grid: ( 24, 24, 24) number of k points= 2 cart. coord. in units 2pi/a_0 k( 1) = ( -0.2500000 0.2500000 0.2500000), wk = 0.2500000 k( 2) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.7500000 PseudoPot. # 1 for Si read from file Si.rel-pbe-rrkj.UPF Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1141 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 1 Electric field: Dielectric constant Born effective charges Atomic displacements: There are 2 irreducible representations Representation 1 3 modes -T_1u G_15 G_4- To be done Representation 2 3 modes -T_2g G_25' G_5+ To be done PHONON : 0.64s CPU time, 0.66s wall time Alpha used in Ewald sum = 0.8000 Electric Fields Calculation iter # 1 total cpu time : 3.2 secs av.it.: 5.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.299E-07 iter # 2 total cpu time : 4.6 secs av.it.: 10.8 thresh= 0.173E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.251E-08 iter # 3 total cpu time : 5.9 secs av.it.: 10.5 thresh= 0.501E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.237E-09 iter # 4 total cpu time : 7.2 secs av.it.: 10.3 thresh= 0.154E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.865E-12 iter # 5 total cpu time : 8.6 secs av.it.: 10.3 thresh= 0.930E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.151E-14 iter # 6 total cpu time : 9.9 secs av.it.: 9.8 thresh= 0.389E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.900E-16 iter # 7 total cpu time : 11.2 secs av.it.: 10.3 thresh= 0.949E-09 alpha_mix = 0.700 |ddv_scf|^2 = 0.247E-18 End of electric fields calculation Dielectric constant in cartesian axis ( 23.239731235 0.000000000 0.000000000 ) ( 0.000000000 23.239731235 0.000000000 ) ( 0.000000000 0.000000000 23.239731235 ) Effective charges (d Force / dE) in cartesian axis atom 1 Si Ex ( -1.07989 0.00000 0.00000 ) Ey ( 0.00000 -1.07989 0.00000 ) Ez ( 0.00000 0.00000 -1.07989 ) atom 2 Si Ex ( -1.07989 0.00000 0.00000 ) Ey ( 0.00000 -1.07989 0.00000 ) Ez ( 0.00000 0.00000 -1.07989 ) Representation # 1 modes # 1 2 3 Self-consistent Calculation iter # 1 total cpu time : 12.2 secs av.it.: 4.7 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.490E-08 iter # 2 total cpu time : 13.5 secs av.it.: 10.5 thresh= 0.700E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.234E-09 iter # 3 total cpu time : 14.8 secs av.it.: 10.3 thresh= 0.153E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.112E-10 iter # 4 total cpu time : 16.1 secs av.it.: 9.7 thresh= 0.335E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.514E-14 iter # 5 total cpu time : 17.5 secs av.it.: 10.5 thresh= 0.717E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.785E-16 iter # 6 total cpu time : 18.8 secs av.it.: 10.3 thresh= 0.886E-09 alpha_mix = 0.700 |ddv_scf|^2 = 0.139E-17 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 4 5 6 Self-consistent Calculation iter # 1 total cpu time : 19.6 secs av.it.: 4.7 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.687E-08 iter # 2 total cpu time : 21.0 secs av.it.: 10.7 thresh= 0.829E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.148E-09 iter # 3 total cpu time : 22.3 secs av.it.: 10.5 thresh= 0.122E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.980E-11 iter # 4 total cpu time : 23.6 secs av.it.: 9.7 thresh= 0.313E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.291E-14 iter # 5 total cpu time : 25.0 secs av.it.: 10.5 thresh= 0.539E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.114E-15 iter # 6 total cpu time : 26.3 secs av.it.: 10.3 thresh= 0.107E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.161E-17 End of self-consistent calculation Convergence has been achieved Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Dielectric constant in cartesian axis ( 23.23973 0.00000 0.00000 ) ( 0.00000 23.23973 0.00000 ) ( 0.00000 0.00000 23.23973 ) Effective charges (d Force / dE) in cartesian axis atom 1 Si Ex ( -1.07989 0.00000 0.00000 ) Ey ( 0.00000 -1.07989 0.00000 ) Ez ( 0.00000 0.00000 -1.07989 ) atom 2 Si Ex ( -1.07989 0.00000 0.00000 ) Ey ( 0.00000 -1.07989 0.00000 ) Ez ( 0.00000 0.00000 -1.07989 ) Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** omega( 1) = 0.307521 [THz] = 10.257862 [cm-1] omega( 2) = 0.307521 [THz] = 10.257862 [cm-1] omega( 3) = 0.307521 [THz] = 10.257862 [cm-1] omega( 4) = 15.082831 [THz] = 503.112430 [cm-1] omega( 5) = 15.082831 [THz] = 503.112430 [cm-1] omega( 6) = 15.082831 [THz] = 503.112430 [cm-1] ************************************************************************** Mode symmetry, O_h (m-3m) point group: omega( 1 - 3) = 10.3 [cm-1] --> T_1u G_15 G_4- I omega( 4 - 6) = 503.1 [cm-1] --> T_2g G_25' G_5+ R ************************************************************************** PWSCF : 25.83s CPU Called by init_run: Called by electrons: v_of_rho : 0.02s CPU Called by c_bands: init_us_2 : 0.01s CPU ( 48 calls, 0.000 s avg) Called by *egterg: Called by h_psi: add_vuspsi : 0.19s CPU ( 1345 calls, 0.000 s avg) General routines calbec : 0.38s CPU ( 2764 calls, 0.000 s avg) cft3s : 19.32s CPU ( 47784 calls, 0.000 s avg) davcio : 0.01s CPU ( 566 calls, 0.000 s avg) Parallel routines PHONON : 26.33s CPU time, 29.40s wall time INITIALIZATION: phq_setup : 0.06s CPU phq_init : 0.07s CPU phq_init : 0.07s CPU init_vloc : 0.00s CPU init_us_1 : 0.09s CPU DIELECTRIC CONSTANT AND EFFECTIVE CHARGES: solve_e : 10.53s CPU dielec : 0.00s CPU zstar_eu : 0.21s CPU DYNAMICAL MATRIX: dynmat0 : 0.01s CPU phqscf : 14.93s CPU dynmatrix : 0.00s CPU phqscf : 14.93s CPU solve_linter : 14.90s CPU ( 2 calls, 7.450 s avg) drhodv : 0.02s CPU ( 2 calls, 0.010 s avg) dynmat0 : 0.01s CPU dynmat_us : 0.01s CPU d2ionq : 0.00s CPU dynmat_us : 0.01s CPU phqscf : 14.93s CPU solve_linter : 14.90s CPU ( 2 calls, 7.450 s avg) solve_linter : 14.90s CPU ( 2 calls, 7.450 s avg) dvqpsi_us : 0.40s CPU ( 24 calls, 0.017 s avg) ortho : 0.04s CPU ( 120 calls, 0.000 s avg) cgsolve : 19.30s CPU ( 120 calls, 0.161 s avg) incdrhoscf : 1.56s CPU ( 114 calls, 0.014 s avg) vpsifft : 0.91s CPU ( 60 calls, 0.015 s avg) dv_of_drho : 0.77s CPU ( 57 calls, 0.014 s avg) mix_pot : 0.36s CPU ( 19 calls, 0.019 s avg) psymdvscf : 0.95s CPU ( 12 calls, 0.079 s avg) dvqpsi_us : 0.40s CPU ( 24 calls, 0.017 s avg) dvqpsi_us_on : 0.02s CPU ( 24 calls, 0.001 s avg) cgsolve : 19.30s CPU ( 120 calls, 0.161 s avg) ch_psi : 19.11s CPU ( 1345 calls, 0.014 s avg) ch_psi : 19.11s CPU ( 1345 calls, 0.014 s avg) h_psiq : 18.45s CPU ( 1345 calls, 0.014 s avg) last : 0.63s CPU ( 1345 calls, 0.000 s avg) h_psiq : 18.45s CPU ( 1345 calls, 0.014 s avg) firstfft : 7.86s CPU ( 9904 calls, 0.001 s avg) secondfft : 8.65s CPU ( 9904 calls, 0.001 s avg) add_vuspsi : 0.19s CPU ( 1345 calls, 0.000 s avg) incdrhoscf : 1.56s CPU ( 114 calls, 0.014 s avg) General routines calbec : 0.38s CPU ( 2764 calls, 0.000 s avg) cft3s : 19.32s CPU ( 47784 calls, 0.000 s avg) davcio : 0.01s CPU ( 566 calls, 0.000 s avg) write_rec : 0.10s CPU ( 21 calls, 0.005 s avg) PHonon/examples/example10/reference/o2.scf.out0000644000700200004540000007616412053145632020470 0ustar marsamoscm Program PWSCF v.> 4.2 starts on 20Jan2011 at 16:41:52 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Waiting for input... file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Stick Mesh ---------- nst = 3985, nstw = 357, nsts = 1433 n.st n.stw n.sts n.g n.gw n.gs min 3985 357 1433 189047 5041 40651 max 3985 357 1433 189047 5041 40651 3985 357 1433 189047 5041 40651 bravais-lattice index = 1 lattice parameter (a_0) = 10.0000 a.u. unit-cell volume = 1000.0000 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 12.00 (up: 7.00, down: 5.00) number of Kohn-Sham states= 7 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 500.0000 Ry convergence threshold = 1.0E-12 mixing beta = 0.5000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBE PBE (1434) EXX-fraction = 0.00 nstep = 50 celldm(1)= 10.000000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for O read from file O.pbe-rrkjus.UPF MD5 check sum: 390ba29e75625707450f3bd3f0eb6be9 Pseudo is Ultrasoft, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1269 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O ( 1.00) Starting magnetic structure atomic species magnetization O 0.500 16 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 O tau( 1) = ( -0.1156000 0.0000000 0.0000000 ) 2 O tau( 2) = ( 0.1156000 0.0000000 0.0000000 ) number of k points= 2 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000 k( 2) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000 G cutoff = 1266.5148 ( 189047 G-vectors) FFT grid: ( 72, 72, 72) G cutoff = 455.9453 ( 40651 G-vectors) smooth grid: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.54 Mb ( 5041, 7) NL pseudopotentials 1.23 Mb ( 5041, 16) Each V/rho on FFT grid 11.39 Mb ( 373248, 2) Each G-vector array 1.44 Mb ( 189047) G-vector shells 0.01 Mb ( 1058) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.15 Mb ( 5041, 28) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.00 Mb ( 16, 7) Arrays for rho mixing 45.56 Mb ( 373248, 8) Initial potential from superposition of free atoms starting charge 12.00000, renormalised to 12.00000 Starting wfc are 8 atomic wfcs total cpu time spent up to now is 2.83 secs per-process dynamical memory: 97.7 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 5.94 secs total energy = -63.43888905 Ry Harris-Foulkes estimate = -63.26689034 Ry estimated scf accuracy < 0.19727261 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.10 Bohr mag/cell iteration # 2 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.64E-03, avg # of iterations = 1.0 negative rho (up, down): 0.336E-06 0.000E+00 total cpu time spent up to now is 8.84 secs total energy = -63.51000466 Ry Harris-Foulkes estimate = -63.44589814 Ry estimated scf accuracy < 0.04558018 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.07 Bohr mag/cell iteration # 3 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 1.5 negative rho (up, down): 0.750E-07 0.000E+00 total cpu time spent up to now is 11.79 secs total energy = -63.51446295 Ry Harris-Foulkes estimate = -63.51355569 Ry estimated scf accuracy < 0.00157445 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 4 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.31E-05, avg # of iterations = 2.0 total cpu time spent up to now is 14.84 secs total energy = -63.51473149 Ry Harris-Foulkes estimate = -63.51469101 Ry estimated scf accuracy < 0.00003452 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 5 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.88E-07, avg # of iterations = 2.0 total cpu time spent up to now is 17.79 secs total energy = -63.51475110 Ry Harris-Foulkes estimate = -63.51473917 Ry estimated scf accuracy < 0.00000527 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 6 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 4.39E-08, avg # of iterations = 2.5 total cpu time spent up to now is 20.79 secs total energy = -63.51475378 Ry Harris-Foulkes estimate = -63.51475357 Ry estimated scf accuracy < 0.00000080 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 7 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 6.64E-09, avg # of iterations = 2.0 total cpu time spent up to now is 23.82 secs total energy = -63.51475398 Ry Harris-Foulkes estimate = -63.51475396 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 8 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.63E-10, avg # of iterations = 2.0 total cpu time spent up to now is 26.94 secs total energy = -63.51475399 Ry Harris-Foulkes estimate = -63.51475398 Ry estimated scf accuracy < 1.3E-09 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 9 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.06E-11, avg # of iterations = 2.0 total cpu time spent up to now is 29.94 secs total energy = -63.51475398 Ry Harris-Foulkes estimate = -63.51475399 Ry estimated scf accuracy < 3.8E-11 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 10 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.16E-13, avg # of iterations = 2.5 total cpu time spent up to now is 33.38 secs total energy = -63.51475399 Ry Harris-Foulkes estimate = -63.51475398 Ry estimated scf accuracy < 7.5E-12 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 11 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 6.24E-14, avg # of iterations = 2.5 total cpu time spent up to now is 35.94 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 5041 PWs) bands (ev): -31.5716 -19.3049 -12.2028 -12.1841 -12.1841 -5.7132 -5.7132 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 5041 PWs) bands (ev): -30.2895 -17.4284 -11.3230 -10.1968 -10.1968 -3.2358 -3.2358 ! total energy = -63.51475399 Ry Harris-Foulkes estimate = -63.51475399 Ry estimated scf accuracy < 1.4E-13 Ry The total energy is the sum of the following terms: one-electron contribution = -86.65879408 Ry hartree contribution = 45.62120411 Ry xc contribution = -13.63277695 Ry ewald contribution = -8.84438707 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell convergence has been achieved in 11 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.04266880 0.00000000 0.00000000 atom 2 type 1 force = 0.04266880 0.00000000 0.00000000 Total force = 0.060343 Total SCF correction = 0.000000 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 energy new = -63.5147539851 Ry new trust radius = 0.0426687973 bohr new conv_thr = 1.0E-12 Ry ATOMIC_POSITIONS (bohr) O -1.198668797 0.000000000 0.000000000 O 1.198668797 0.000000000 0.000000000 Writing output data file o2_mol.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 39.74 secs per-process dynamical memory: 99.4 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 negative rho (up, down): 0.770E-06 0.497E-06 total cpu time spent up to now is 43.02 secs total energy = -63.51273207 Ry Harris-Foulkes estimate = -63.51324128 Ry estimated scf accuracy < 0.00151569 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 2 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.26E-05, avg # of iterations = 2.0 negative rho (up, down): 0.290E-06 0.152E-06 total cpu time spent up to now is 45.99 secs total energy = -63.51300728 Ry Harris-Foulkes estimate = -63.51295247 Ry estimated scf accuracy < 0.00009468 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 3 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 7.89E-07, avg # of iterations = 1.5 negative rho (up, down): 0.529E-05 0.383E-05 total cpu time spent up to now is 48.92 secs total energy = -63.51303419 Ry Harris-Foulkes estimate = -63.51301441 Ry estimated scf accuracy < 0.00001958 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 4 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.63E-07, avg # of iterations = 2.0 negative rho (up, down): 0.112E-05 0.651E-06 total cpu time spent up to now is 51.87 secs total energy = -63.51303753 Ry Harris-Foulkes estimate = -63.51303777 Ry estimated scf accuracy < 0.00000091 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 5 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 7.59E-09, avg # of iterations = 2.5 negative rho (up, down): 0.247E-06 0.101E-06 total cpu time spent up to now is 54.84 secs total energy = -63.51303763 Ry Harris-Foulkes estimate = -63.51303765 Ry estimated scf accuracy < 0.00000018 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 6 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.47E-09, avg # of iterations = 2.5 negative rho (up, down): 0.114E-07 0.256E-08 total cpu time spent up to now is 57.80 secs total energy = -63.51303772 Ry Harris-Foulkes estimate = -63.51303769 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 7 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.75E-10, avg # of iterations = 2.0 total cpu time spent up to now is 60.81 secs total energy = -63.51303776 Ry Harris-Foulkes estimate = -63.51303773 Ry estimated scf accuracy < 1.4E-09 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 8 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.21E-11, avg # of iterations = 2.0 total cpu time spent up to now is 63.79 secs total energy = -63.51303776 Ry Harris-Foulkes estimate = -63.51303776 Ry estimated scf accuracy < 1.1E-10 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 9 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 9.55E-13, avg # of iterations = 2.5 total cpu time spent up to now is 66.79 secs total energy = -63.51303776 Ry Harris-Foulkes estimate = -63.51303776 Ry estimated scf accuracy < 1.7E-12 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 10 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.41E-14, avg # of iterations = 3.0 total cpu time spent up to now is 69.26 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 5041 PWs) bands (ev): -30.6583 -19.6810 -12.1000 -11.8077 -11.8077 -6.0410 -6.0410 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 5041 PWs) bands (ev): -29.3444 -17.7993 -11.2520 -9.8188 -9.8188 -3.5768 -3.5768 ! total energy = -63.51303776 Ry Harris-Foulkes estimate = -63.51303776 Ry estimated scf accuracy < 1.0E-13 Ry The total energy is the sum of the following terms: one-electron contribution = -84.78835368 Ry hartree contribution = 44.71422996 Ry xc contribution = -13.55677343 Ry ewald contribution = -9.88214061 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell convergence has been achieved in 10 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.07590876 0.00000000 0.00000000 atom 2 type 1 force = -0.07590876 0.00000000 0.00000000 Total force = 0.107351 Total SCF correction = 0.000001 number of scf cycles = 2 number of bfgs steps = 1 energy old = -63.5147539851 Ry energy new = -63.5130377588 Ry CASE: energy _new > energy _old new trust radius = 0.0145000915 bohr new conv_thr = 1.0E-12 Ry ATOMIC_POSITIONS (bohr) O -1.170500091 0.000000000 0.000000000 O 1.170500091 0.000000000 0.000000000 Writing output data file o2_mol.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 72.49 secs per-process dynamical memory: 99.4 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 negative rho (up, down): 0.290E-06 0.149E-06 total cpu time spent up to now is 75.93 secs total energy = -63.51519759 Ry Harris-Foulkes estimate = -63.51540062 Ry estimated scf accuracy < 0.00063746 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 2 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 5.31E-06, avg # of iterations = 2.0 negative rho (up, down): 0.125E-06 0.380E-07 total cpu time spent up to now is 79.01 secs total energy = -63.51531147 Ry Harris-Foulkes estimate = -63.51528706 Ry estimated scf accuracy < 0.00004094 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 3 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.41E-07, avg # of iterations = 2.0 negative rho (up, down): 0.214E-05 0.134E-05 total cpu time spent up to now is 82.11 secs total energy = -63.51532334 Ry Harris-Foulkes estimate = -63.51531455 Ry estimated scf accuracy < 0.00000815 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 4 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 6.79E-08, avg # of iterations = 2.0 negative rho (up, down): 0.420E-06 0.210E-06 total cpu time spent up to now is 86.29 secs total energy = -63.51532446 Ry Harris-Foulkes estimate = -63.51532460 Ry estimated scf accuracy < 0.00000030 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 5 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.49E-09, avg # of iterations = 2.5 negative rho (up, down): 0.636E-07 0.149E-07 total cpu time spent up to now is 90.29 secs total energy = -63.51532452 Ry Harris-Foulkes estimate = -63.51532453 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 6 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.10E-10, avg # of iterations = 2.5 total cpu time spent up to now is 94.54 secs total energy = -63.51532463 Ry Harris-Foulkes estimate = -63.51532453 Ry estimated scf accuracy < 5.5E-09 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 7 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 4.55E-11, avg # of iterations = 2.5 total cpu time spent up to now is 97.72 secs total energy = -63.51532465 Ry Harris-Foulkes estimate = -63.51532464 Ry estimated scf accuracy < 7.6E-11 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 8 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 6.33E-13, avg # of iterations = 2.5 total cpu time spent up to now is 100.73 secs total energy = -63.51532466 Ry Harris-Foulkes estimate = -63.51532465 Ry estimated scf accuracy < 7.8E-12 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 9 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 6.50E-14, avg # of iterations = 2.5 total cpu time spent up to now is 103.20 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 5041 PWs) bands (ev): -31.2506 -19.4343 -12.1681 -12.0509 -12.0509 -5.8286 -5.8286 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 5041 PWs) bands (ev): -29.9577 -17.5559 -11.2993 -10.0631 -10.0631 -3.3554 -3.3554 ! total energy = -63.51532465 Ry Harris-Foulkes estimate = -63.51532466 Ry estimated scf accuracy < 8.3E-14 Ry The total energy is the sum of the following terms: one-electron contribution = -86.00945398 Ry hartree contribution = 45.30669371 Ry xc contribution = -13.60608038 Ry ewald contribution = -9.20648401 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell convergence has been achieved in 9 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00241624 0.00000000 0.00000000 atom 2 type 1 force = -0.00241624 0.00000000 0.00000000 Total force = 0.003417 Total SCF correction = 0.000001 number of scf cycles = 3 number of bfgs steps = 1 energy old = -63.5147539851 Ry energy new = -63.5153246549 Ry CASE: energy _new < energy _old new trust radius = 0.0007771024 bohr new conv_thr = 2.4E-13 Ry ATOMIC_POSITIONS (bohr) O -1.169722989 0.000000000 0.000000000 O 1.169722989 0.000000000 0.000000000 Writing output data file o2_mol.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 106.49 secs per-process dynamical memory: 99.4 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.45E-09, avg # of iterations = 1.0 total cpu time spent up to now is 110.64 secs total energy = -63.51532653 Ry Harris-Foulkes estimate = -63.51532671 Ry estimated scf accuracy < 0.00000052 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 2 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 4.31E-09, avg # of iterations = 2.0 total cpu time spent up to now is 113.59 secs total energy = -63.51532663 Ry Harris-Foulkes estimate = -63.51532661 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 3 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.61E-10, avg # of iterations = 2.0 total cpu time spent up to now is 116.52 secs total energy = -63.51532664 Ry Harris-Foulkes estimate = -63.51532663 Ry estimated scf accuracy < 6.3E-09 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 4 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 5.28E-11, avg # of iterations = 2.0 total cpu time spent up to now is 119.48 secs total energy = -63.51532664 Ry Harris-Foulkes estimate = -63.51532664 Ry estimated scf accuracy < 2.0E-10 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 5 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.66E-12, avg # of iterations = 2.5 total cpu time spent up to now is 122.59 secs total energy = -63.51532664 Ry Harris-Foulkes estimate = -63.51532664 Ry estimated scf accuracy < 1.7E-11 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 6 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.38E-13, avg # of iterations = 2.0 total cpu time spent up to now is 125.53 secs total energy = -63.51532664 Ry Harris-Foulkes estimate = -63.51532664 Ry estimated scf accuracy < 3.2E-12 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 7 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.68E-14, avg # of iterations = 2.5 total cpu time spent up to now is 128.01 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 5041 PWs) bands (ev): -31.2675 -19.4274 -12.1700 -12.0579 -12.0579 -5.8225 -5.8225 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 5041 PWs) bands (ev): -29.9752 -17.5491 -11.3005 -10.0701 -10.0701 -3.3491 -3.3491 ! total energy = -63.51532664 Ry Harris-Foulkes estimate = -63.51532664 Ry estimated scf accuracy < 3.8E-14 Ry The total energy is the sum of the following terms: one-electron contribution = -86.04389045 Ry hartree contribution = 45.32338225 Ry xc contribution = -13.60748803 Ry ewald contribution = -9.18733040 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell convergence has been achieved in 7 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00013447 0.00000000 0.00000000 atom 2 type 1 force = -0.00013447 0.00000000 0.00000000 Total force = 0.000190 Total SCF correction = 0.000000 bfgs converged in 4 scf cycles and 2 bfgs steps (criteria: energy < 0.10E-03, force < 0.10E-02) End of BFGS Geometry Optimization Final energy = -63.5153266394 Ry Begin final coordinates ATOMIC_POSITIONS (bohr) O -1.169722989 0.000000000 0.000000000 O 1.169722989 0.000000000 0.000000000 End final coordinates Writing output data file o2_mol.save init_run : 1.64s CPU 2.76s WALL ( 1 calls) electrons : 72.17s CPU 114.85s WALL ( 4 calls) update_pot : 2.47s CPU 3.85s WALL ( 3 calls) forces : 3.17s CPU 3.96s WALL ( 4 calls) Called by init_run: wfcinit : 0.09s CPU 0.11s WALL ( 1 calls) potinit : 0.73s CPU 1.46s WALL ( 1 calls) Called by electrons: c_bands : 9.23s CPU 10.13s WALL ( 38 calls) sum_band : 19.85s CPU 28.90s WALL ( 38 calls) v_of_rho : 29.29s CPU 45.93s WALL ( 41 calls) newd : 11.90s CPU 18.97s WALL ( 41 calls) mix_rho : 2.54s CPU 2.81s WALL ( 38 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.19s WALL ( 162 calls) cegterg : 8.94s CPU 9.61s WALL ( 76 calls) Called by *egterg: h_psi : 8.20s CPU 8.26s WALL ( 247 calls) s_psi : 0.12s CPU 0.12s WALL ( 247 calls) g_psi : 0.12s CPU 0.11s WALL ( 169 calls) cdiaghg : 0.03s CPU 0.03s WALL ( 237 calls) Called by h_psi: add_vuspsi : 0.12s CPU 0.12s WALL ( 247 calls) General routines calbec : 0.22s CPU 0.21s WALL ( 331 calls) fft : 15.95s CPU 18.80s WALL ( 1251 calls) ffts : 0.45s CPU 0.60s WALL ( 158 calls) fftw : 8.27s CPU 8.34s WALL ( 3426 calls) interpolate : 2.79s CPU 3.62s WALL ( 158 calls) davcio : 0.00s CPU 0.30s WALL ( 238 calls) Parallel routines PWSCF : 1m20.96s CPU 2m 9.49s WALL This run was terminated on: 16:44: 1 20Jan2011 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/example10/reference/o2_nc.scf.out0000644000700200004540000021225112053145632021135 0ustar marsamoscm Program PWSCF v.> 4.2 starts on 20Jan2011 at 16:49:39 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Waiting for input... file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized Fixed quantization axis for GGA: 0.000000 0.000000 1.000000 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Stick Mesh ---------- nst = 3985, nstw = 357, nsts = 1433 n.st n.stw n.sts n.g n.gw n.gs min 3985 357 1433 189047 5041 40651 max 3985 357 1433 189047 5041 40651 3985 357 1433 189047 5041 40651 Generating pointlists ... new r_m : 0.0954 (a_0 units) 0.9537 a.u. for type 1 bravais-lattice index = 1 lattice parameter (a_0) = 10.0000 a.u. unit-cell volume = 1000.0000 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 12.00 number of Kohn-Sham states= 12 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 500.0000 Ry convergence threshold = 1.0E-12 mixing beta = 0.5000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBE PBE (1434) EXX-fraction = 0.00 nstep = 50 Noncollinear calculation without spin-orbit celldm(1)= 10.000000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for O read from file O.pbe-rrkjus.UPF MD5 check sum: 390ba29e75625707450f3bd3f0eb6be9 Pseudo is Ultrasoft, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1269 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O ( 1.00) 16 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 O tau( 1) = ( 0.0000000 0.0000000 -0.1156000 ) 2 O tau( 2) = ( 0.0000000 0.0000000 0.1156000 ) number of k points= 1 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000 G cutoff = 1266.5148 ( 189047 G-vectors) FFT grid: ( 72, 72, 72) G cutoff = 455.9453 ( 40651 G-vectors) smooth grid: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.85 Mb ( 10082, 12) NL pseudopotentials 1.23 Mb ( 5041, 16) Each V/rho on FFT grid 5.70 Mb ( 373248) Each G-vector array 1.44 Mb ( 189047) G-vector shells 0.01 Mb ( 1058) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.38 Mb ( 10082, 48) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.01 Mb ( 16, 2, 12) Arrays for rho mixing 45.56 Mb ( 373248, 8) Initial potential from superposition of free atoms starting charge 12.00000, renormalised to 12.00000 GGA quantization axis: ( 0.0000, 0.0000, 1.0000 ) ============================================================================== atom number 1 relative position : 0.0000 0.0000 -0.1156 charge : 2.915709 magnetization : 0.000000 0.000000 1.457855 magnetization/charge: 0.000000 0.000000 0.500000 polar coord.: r, theta, phi [deg] : 1.457855 0.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.0000 0.0000 0.1156 charge : 2.915709 magnetization : 0.000000 0.000000 1.457855 magnetization/charge: 0.000000 0.000000 0.500000 polar coord.: r, theta, phi [deg] : 1.457855 0.000000 360.000000 ============================================================================== Starting wfc are 16 atomic wfcs total cpu time spent up to now is 4.33 secs per-process dynamical memory: 161.8 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 GGA quantization axis: ( 0.0000, 0.0000, 1.0000 ) ============================================================================== atom number 1 relative position : 0.0000 0.0000 -0.1156 charge : 2.949301 magnetization : 0.000000 0.000000 1.047641 magnetization/charge: 0.000000 0.000000 0.355217 polar coord.: r, theta, phi [deg] : 1.047641 0.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.0000 0.0000 0.1156 charge : 2.949301 magnetization : 0.000000 0.000000 1.047641 magnetization/charge: 0.000000 0.000000 0.355217 polar coord.: r, theta, phi [deg] : 1.047641 0.000000 360.000000 ============================================================================== total cpu time spent up to now is 8.87 secs total energy = -63.43888905 Ry Harris-Foulkes estimate = -63.26689034 Ry estimated scf accuracy < 0.19727261 Ry total magnetization = 0.00 0.00 2.00 Bohr mag/cell absolute magnetization = 2.10 Bohr mag/cell iteration # 2 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.64E-03, avg # of iterations = 1.0 negative rho (up, down): 0.232E-09 0.339E-02 GGA quantization axis: ( 0.0000, 0.0000, 1.0000 ) ============================================================================== atom number 1 relative position : 0.0000 0.0000 -0.1156 charge : 2.956681 magnetization : 0.000000 0.000000 0.652573 magnetization/charge: 0.000000 0.000000 0.220711 polar coord.: r, theta, phi [deg] : 0.652573 0.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.0000 0.0000 0.1156 charge : 2.956681 magnetization : 0.000000 0.000000 0.652573 magnetization/charge: 0.000000 0.000000 0.220711 polar coord.: r, theta, phi [deg] : 0.652573 0.000000 360.000000 ============================================================================== total cpu time spent up to now is 13.21 secs total energy = -63.51000466 Ry Harris-Foulkes estimate = -63.44589814 Ry estimated scf accuracy < 0.04558018 Ry total magnetization = 0.00 0.00 2.00 Bohr mag/cell absolute magnetization = 2.07 Bohr mag/cell iteration # 3 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 2.0 negative rho (up, down): 0.000E+00 0.135E-02 GGA quantization axis: ( 0.0000, 0.0000, 1.0000 ) ============================================================================== atom number 1 relative position : 0.0000 0.0000 -0.1156 charge : 2.953615 magnetization : 0.000000 0.000000 0.591187 magnetization/charge: 0.000000 0.000000 0.200157 polar coord.: r, theta, phi [deg] : 0.591187 0.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.0000 0.0000 0.1156 charge : 2.953615 magnetization : 0.000000 0.000000 0.591187 magnetization/charge: 0.000000 0.000000 0.200157 polar coord.: r, theta, phi [deg] : 0.591187 0.000000 360.000000 ============================================================================== total cpu time spent up to now is 17.41 secs total energy = -63.51446295 Ry Harris-Foulkes estimate = -63.51355569 Ry estimated scf accuracy < 0.00157445 Ry total magnetization = 0.00 0.00 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 4 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.31E-05, avg # of iterations = 2.0 negative rho (up, down): 0.000E+00 0.206E-03 GGA quantization axis: ( 0.0000, 0.0000, 1.0000 ) ============================================================================== atom number 1 relative position : 0.0000 0.0000 -0.1156 charge : 2.953047 magnetization : 0.000000 0.000000 0.580634 magnetization/charge: 0.000000 0.000000 0.196622 polar coord.: r, theta, phi [deg] : 0.580634 0.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.0000 0.0000 0.1156 charge : 2.953047 magnetization : 0.000000 0.000000 0.580634 magnetization/charge: 0.000000 0.000000 0.196622 polar coord.: r, theta, phi [deg] : 0.580634 0.000000 360.000000 ============================================================================== total cpu time spent up to now is 21.70 secs total energy = -63.51473149 Ry Harris-Foulkes estimate = -63.51469101 Ry estimated scf accuracy < 0.00003452 Ry total magnetization = 0.00 0.00 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 5 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.88E-07, avg # of iterations = 2.0 negative rho (up, down): 0.000E+00 0.697E-04 GGA quantization axis: ( 0.0000, 0.0000, 1.0000 ) ============================================================================== atom number 1 relative position : 0.0000 0.0000 -0.1156 charge : 2.953330 magnetization : 0.000000 0.000000 0.577314 magnetization/charge: 0.000000 0.000000 0.195479 polar coord.: r, theta, phi [deg] : 0.577314 0.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.0000 0.0000 0.1156 charge : 2.953330 magnetization : 0.000000 0.000000 0.577314 magnetization/charge: 0.000000 0.000000 0.195479 polar coord.: r, theta, phi [deg] : 0.577314 0.000000 360.000000 ============================================================================== total cpu time spent up to now is 25.96 secs total energy = -63.51475110 Ry Harris-Foulkes estimate = -63.51473917 Ry estimated scf accuracy < 0.00000527 Ry total magnetization = 0.00 0.00 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 6 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 4.39E-08, avg # of iterations = 3.0 negative rho (up, down): 0.256E-10 0.536E-05 GGA quantization axis: ( 0.0000, 0.0000, 1.0000 ) ============================================================================== atom number 1 relative position : 0.0000 0.0000 -0.1156 charge : 2.953160 magnetization : 0.000000 0.000000 0.577160 magnetization/charge: 0.000000 0.000000 0.195438 polar coord.: r, theta, phi [deg] : 0.577160 0.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.0000 0.0000 0.1156 charge : 2.953160 magnetization : 0.000000 0.000000 0.577160 magnetization/charge: 0.000000 0.000000 0.195438 polar coord.: r, theta, phi [deg] : 0.577160 0.000000 360.000000 ============================================================================== total cpu time spent up to now is 30.70 secs total energy = -63.51475378 Ry Harris-Foulkes estimate = -63.51475357 Ry estimated scf accuracy < 0.00000080 Ry total magnetization = 0.00 0.00 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 7 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 6.64E-09, avg # of iterations = 2.0 negative rho (up, down): 0.956E-10 0.536E-05 GGA quantization axis: ( 0.0000, 0.0000, 1.0000 ) ============================================================================== atom number 1 relative position : 0.0000 0.0000 -0.1156 charge : 2.953165 magnetization : 0.000000 0.000000 0.577028 magnetization/charge: 0.000000 0.000000 0.195393 polar coord.: r, theta, phi [deg] : 0.577028 0.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.0000 0.0000 0.1156 charge : 2.953165 magnetization : 0.000000 0.000000 0.577028 magnetization/charge: 0.000000 0.000000 0.195393 polar coord.: r, theta, phi [deg] : 0.577028 0.000000 360.000000 ============================================================================== total cpu time spent up to now is 35.06 secs total energy = -63.51475398 Ry Harris-Foulkes estimate = -63.51475396 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 0.00 0.00 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 8 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.63E-10, avg # of iterations = 2.0 negative rho (up, down): 0.133E-09 0.536E-05 GGA quantization axis: ( 0.0000, 0.0000, 1.0000 ) ============================================================================== atom number 1 relative position : 0.0000 0.0000 -0.1156 charge : 2.953164 magnetization : 0.000000 0.000000 0.577022 magnetization/charge: 0.000000 0.000000 0.195391 polar coord.: r, theta, phi [deg] : 0.577022 0.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.0000 0.0000 0.1156 charge : 2.953164 magnetization : 0.000000 0.000000 0.577022 magnetization/charge: 0.000000 0.000000 0.195391 polar coord.: r, theta, phi [deg] : 0.577022 0.000000 360.000000 ============================================================================== total cpu time spent up to now is 39.50 secs total energy = -63.51475399 Ry Harris-Foulkes estimate = -63.51475398 Ry estimated scf accuracy < 1.3E-09 Ry total magnetization = 0.00 0.00 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 9 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.06E-11, avg # of iterations = 2.0 negative rho (up, down): 0.152E-09 0.536E-05 GGA quantization axis: ( 0.0000, 0.0000, 1.0000 ) ============================================================================== atom number 1 relative position : 0.0000 0.0000 -0.1156 charge : 2.953163 magnetization : 0.000000 0.000000 0.577021 magnetization/charge: 0.000000 0.000000 0.195391 polar coord.: r, theta, phi [deg] : 0.577021 0.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.0000 0.0000 0.1156 charge : 2.953163 magnetization : 0.000000 0.000000 0.577021 magnetization/charge: 0.000000 0.000000 0.195391 polar coord.: r, theta, phi [deg] : 0.577021 0.000000 360.000000 ============================================================================== total cpu time spent up to now is 44.10 secs total energy = -63.51475398 Ry Harris-Foulkes estimate = -63.51475399 Ry estimated scf accuracy < 3.8E-11 Ry total magnetization = 0.00 0.00 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 10 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.16E-13, avg # of iterations = 3.0 negative rho (up, down): 0.168E-09 0.536E-05 GGA quantization axis: ( 0.0000, 0.0000, 1.0000 ) ============================================================================== atom number 1 relative position : 0.0000 0.0000 -0.1156 charge : 2.953164 magnetization : 0.000000 0.000000 0.577019 magnetization/charge: 0.000000 0.000000 0.195390 polar coord.: r, theta, phi [deg] : 0.577019 0.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.0000 0.0000 0.1156 charge : 2.953164 magnetization : 0.000000 0.000000 0.577019 magnetization/charge: 0.000000 0.000000 0.195390 polar coord.: r, theta, phi [deg] : 0.577019 0.000000 360.000000 ============================================================================== total cpu time spent up to now is 48.60 secs total energy = -63.51475399 Ry Harris-Foulkes estimate = -63.51475398 Ry estimated scf accuracy < 7.5E-12 Ry total magnetization = 0.00 0.00 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 11 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 6.24E-14, avg # of iterations = 3.0 negative rho (up, down): 0.186E-09 0.536E-05 GGA quantization axis: ( 0.0000, 0.0000, 1.0000 ) ============================================================================== atom number 1 relative position : 0.0000 0.0000 -0.1156 charge : 2.953164 magnetization : 0.000000 0.000000 0.577019 magnetization/charge: 0.000000 0.000000 0.195390 polar coord.: r, theta, phi [deg] : 0.577019 0.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.0000 0.0000 0.1156 charge : 2.953164 magnetization : 0.000000 0.000000 0.577019 magnetization/charge: 0.000000 0.000000 0.195390 polar coord.: r, theta, phi [deg] : 0.577019 0.000000 360.000000 ============================================================================== total cpu time spent up to now is 52.63 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5041 PWs) bands (ev): -31.5716 -30.2895 -19.3049 -17.4284 -12.2028 -12.1841 -12.1841 -11.3230 -10.1968 -10.1968 -5.7132 -5.7132 ! total energy = -63.51475399 Ry Harris-Foulkes estimate = -63.51475399 Ry estimated scf accuracy < 1.4E-13 Ry The total energy is the sum of the following terms: one-electron contribution = -86.65879408 Ry hartree contribution = 45.62120411 Ry xc contribution = -13.63277695 Ry ewald contribution = -8.84438707 Ry total magnetization = 0.00 0.00 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell convergence has been achieved in 11 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 -0.04266880 atom 2 type 1 force = 0.00000000 0.00000000 0.04266880 Total force = 0.060343 Total SCF correction = 0.000000 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 energy new = -63.5147539851 Ry new trust radius = 0.0426687973 bohr new conv_thr = 1.0E-12 Ry ATOMIC_POSITIONS (bohr) O 0.000000000 0.000000000 -1.198668797 O 0.000000000 0.000000000 1.198668797 Writing output data file o2_nc_mol.save NEW-OLD atomic charge density approx. for the potential GGA quantization axis: ( 0.0000, 0.0000, 1.0000 ) total cpu time spent up to now is 57.09 secs per-process dynamical memory: 155.3 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 negative rho (up, down): 0.916E-10 0.880E-02 GGA quantization axis: ( 0.0000, 0.0000, 1.0000 ) ============================================================================== atom number 1 relative position : 0.0000 0.0000 -0.1199 charge : 2.928345 magnetization : 0.000000 0.000000 0.573875 magnetization/charge: 0.000000 0.000000 0.195973 polar coord.: r, theta, phi [deg] : 0.573875 0.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.0000 0.0000 0.1199 charge : 2.928345 magnetization : 0.000000 0.000000 0.573875 magnetization/charge: 0.000000 0.000000 0.195973 polar coord.: r, theta, phi [deg] : 0.573875 0.000000 360.000000 ============================================================================== total cpu time spent up to now is 62.16 secs total energy = -63.51273207 Ry Harris-Foulkes estimate = -63.51324128 Ry estimated scf accuracy < 0.00151569 Ry total magnetization = 0.00 0.00 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 2 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.26E-05, avg # of iterations = 2.0 negative rho (up, down): 0.110E-09 0.409E-02 GGA quantization axis: ( 0.0000, 0.0000, 1.0000 ) ============================================================================== atom number 1 relative position : 0.0000 0.0000 -0.1199 charge : 2.927698 magnetization : 0.000000 0.000000 0.574090 magnetization/charge: 0.000000 0.000000 0.196089 polar coord.: r, theta, phi [deg] : 0.574090 0.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.0000 0.0000 0.1199 charge : 2.927698 magnetization : 0.000000 0.000000 0.574090 magnetization/charge: 0.000000 0.000000 0.196089 polar coord.: r, theta, phi [deg] : 0.574090 0.000000 360.000000 ============================================================================== total cpu time spent up to now is 66.45 secs total energy = -63.51300728 Ry Harris-Foulkes estimate = -63.51295247 Ry estimated scf accuracy < 0.00009468 Ry total magnetization = 0.00 0.00 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 3 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 7.89E-07, avg # of iterations = 2.0 negative rho (up, down): 0.204E-09 0.257E-01 GGA quantization axis: ( 0.0000, 0.0000, 1.0000 ) ============================================================================== atom number 1 relative position : 0.0000 0.0000 -0.1199 charge : 2.927716 magnetization : 0.000000 0.000000 0.574460 magnetization/charge: 0.000000 0.000000 0.196215 polar coord.: r, theta, phi [deg] : 0.574460 0.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.0000 0.0000 0.1199 charge : 2.927716 magnetization : 0.000000 0.000000 0.574460 magnetization/charge: 0.000000 0.000000 0.196215 polar coord.: r, theta, phi [deg] : 0.574460 0.000000 360.000000 ============================================================================== total cpu time spent up to now is 70.64 secs total energy = -63.51303419 Ry Harris-Foulkes estimate = -63.51301441 Ry estimated scf accuracy < 0.00001958 Ry total magnetization = 0.00 0.00 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 4 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.63E-07, avg # of iterations = 2.0 negative rho (up, down): 0.166E-09 0.106E-01 GGA quantization axis: ( 0.0000, 0.0000, 1.0000 ) ============================================================================== atom number 1 relative position : 0.0000 0.0000 -0.1199 charge : 2.927717 magnetization : 0.000000 0.000000 0.574585 magnetization/charge: 0.000000 0.000000 0.196257 polar coord.: r, theta, phi [deg] : 0.574585 0.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.0000 0.0000 0.1199 charge : 2.927717 magnetization : 0.000000 0.000000 0.574585 magnetization/charge: 0.000000 0.000000 0.196257 polar coord.: r, theta, phi [deg] : 0.574585 0.000000 360.000000 ============================================================================== total cpu time spent up to now is 74.93 secs total energy = -63.51303753 Ry Harris-Foulkes estimate = -63.51303777 Ry estimated scf accuracy < 0.00000091 Ry total magnetization = 0.00 0.00 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 5 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 7.59E-09, avg # of iterations = 3.0 negative rho (up, down): 0.153E-09 0.360E-02 GGA quantization axis: ( 0.0000, 0.0000, 1.0000 ) ============================================================================== atom number 1 relative position : 0.0000 0.0000 -0.1199 charge : 2.927745 magnetization : 0.000000 0.000000 0.574741 magnetization/charge: 0.000000 0.000000 0.196308 polar coord.: r, theta, phi [deg] : 0.574741 0.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.0000 0.0000 0.1199 charge : 2.927745 magnetization : 0.000000 0.000000 0.574741 magnetization/charge: 0.000000 0.000000 0.196308 polar coord.: r, theta, phi [deg] : 0.574741 0.000000 360.000000 ============================================================================== total cpu time spent up to now is 79.31 secs total energy = -63.51303763 Ry Harris-Foulkes estimate = -63.51303765 Ry estimated scf accuracy < 0.00000018 Ry total magnetization = 0.00 0.00 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 6 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.47E-09, avg # of iterations = 3.0 negative rho (up, down): 0.137E-09 0.340E-03 GGA quantization axis: ( 0.0000, 0.0000, 1.0000 ) ============================================================================== atom number 1 relative position : 0.0000 0.0000 -0.1199 charge : 2.927763 magnetization : 0.000000 0.000000 0.574787 magnetization/charge: 0.000000 0.000000 0.196323 polar coord.: r, theta, phi [deg] : 0.574787 0.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.0000 0.0000 0.1199 charge : 2.927763 magnetization : 0.000000 0.000000 0.574787 magnetization/charge: 0.000000 0.000000 0.196323 polar coord.: r, theta, phi [deg] : 0.574787 0.000000 360.000000 ============================================================================== total cpu time spent up to now is 83.67 secs total energy = -63.51303772 Ry Harris-Foulkes estimate = -63.51303769 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 0.00 0.00 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 7 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.75E-10, avg # of iterations = 2.0 negative rho (up, down): 0.131E-09 0.375E-04 GGA quantization axis: ( 0.0000, 0.0000, 1.0000 ) ============================================================================== atom number 1 relative position : 0.0000 0.0000 -0.1199 charge : 2.927755 magnetization : 0.000000 0.000000 0.574791 magnetization/charge: 0.000000 0.000000 0.196325 polar coord.: r, theta, phi [deg] : 0.574791 0.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.0000 0.0000 0.1199 charge : 2.927755 magnetization : 0.000000 0.000000 0.574791 magnetization/charge: 0.000000 0.000000 0.196325 polar coord.: r, theta, phi [deg] : 0.574791 0.000000 360.000000 ============================================================================== total cpu time spent up to now is 88.46 secs total energy = -63.51303776 Ry Harris-Foulkes estimate = -63.51303773 Ry estimated scf accuracy < 1.4E-09 Ry total magnetization = 0.00 0.00 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 8 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.21E-11, avg # of iterations = 2.0 negative rho (up, down): 0.127E-09 0.107E-04 GGA quantization axis: ( 0.0000, 0.0000, 1.0000 ) ============================================================================== atom number 1 relative position : 0.0000 0.0000 -0.1199 charge : 2.927752 magnetization : 0.000000 0.000000 0.574792 magnetization/charge: 0.000000 0.000000 0.196325 polar coord.: r, theta, phi [deg] : 0.574792 0.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.0000 0.0000 0.1199 charge : 2.927752 magnetization : 0.000000 0.000000 0.574792 magnetization/charge: 0.000000 0.000000 0.196325 polar coord.: r, theta, phi [deg] : 0.574792 0.000000 360.000000 ============================================================================== total cpu time spent up to now is 93.37 secs total energy = -63.51303776 Ry Harris-Foulkes estimate = -63.51303776 Ry estimated scf accuracy < 1.1E-10 Ry total magnetization = 0.00 0.00 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 9 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 9.55E-13, avg # of iterations = 3.0 negative rho (up, down): 0.125E-09 0.107E-04 GGA quantization axis: ( 0.0000, 0.0000, 1.0000 ) ============================================================================== atom number 1 relative position : 0.0000 0.0000 -0.1199 charge : 2.927752 magnetization : 0.000000 0.000000 0.574792 magnetization/charge: 0.000000 0.000000 0.196325 polar coord.: r, theta, phi [deg] : 0.574792 0.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.0000 0.0000 0.1199 charge : 2.927752 magnetization : 0.000000 0.000000 0.574792 magnetization/charge: 0.000000 0.000000 0.196325 polar coord.: r, theta, phi [deg] : 0.574792 0.000000 360.000000 ============================================================================== total cpu time spent up to now is 97.81 secs total energy = -63.51303776 Ry Harris-Foulkes estimate = -63.51303776 Ry estimated scf accuracy < 1.7E-12 Ry total magnetization = 0.00 0.00 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 10 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.41E-14, avg # of iterations = 3.0 negative rho (up, down): 0.124E-09 0.107E-04 GGA quantization axis: ( 0.0000, 0.0000, 1.0000 ) ============================================================================== atom number 1 relative position : 0.0000 0.0000 -0.1199 charge : 2.927752 magnetization : 0.000000 0.000000 0.574792 magnetization/charge: 0.000000 0.000000 0.196325 polar coord.: r, theta, phi [deg] : 0.574792 0.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.0000 0.0000 0.1199 charge : 2.927752 magnetization : 0.000000 0.000000 0.574792 magnetization/charge: 0.000000 0.000000 0.196325 polar coord.: r, theta, phi [deg] : 0.574792 0.000000 360.000000 ============================================================================== total cpu time spent up to now is 101.83 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5041 PWs) bands (ev): -30.6583 -29.3444 -19.6810 -17.7993 -12.1000 -11.8077 -11.8077 -11.2520 -9.8188 -9.8188 -6.0410 -6.0410 ! total energy = -63.51303776 Ry Harris-Foulkes estimate = -63.51303776 Ry estimated scf accuracy < 1.0E-13 Ry The total energy is the sum of the following terms: one-electron contribution = -84.78835368 Ry hartree contribution = 44.71422996 Ry xc contribution = -13.55677343 Ry ewald contribution = -9.88214061 Ry total magnetization = 0.00 0.00 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell convergence has been achieved in 10 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.07590876 atom 2 type 1 force = 0.00000000 0.00000000 -0.07590876 Total force = 0.107351 Total SCF correction = 0.000001 number of scf cycles = 2 number of bfgs steps = 1 energy old = -63.5147539851 Ry energy new = -63.5130377588 Ry CASE: energy _new > energy _old new trust radius = 0.0145000914 bohr new conv_thr = 1.0E-12 Ry ATOMIC_POSITIONS (bohr) O 0.000000000 0.000000000 -1.170500091 O 0.000000000 0.000000000 1.170500091 Writing output data file o2_nc_mol.save NEW-OLD atomic charge density approx. for the potential GGA quantization axis: ( 0.0000, 0.0000, 1.0000 ) total cpu time spent up to now is 106.21 secs per-process dynamical memory: 155.3 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 negative rho (up, down): 0.253E-09 0.414E-02 GGA quantization axis: ( 0.0000, 0.0000, 1.0000 ) ============================================================================== atom number 1 relative position : 0.0000 0.0000 -0.1171 charge : 2.944667 magnetization : 0.000000 0.000000 0.576709 magnetization/charge: 0.000000 0.000000 0.195849 polar coord.: r, theta, phi [deg] : 0.576709 0.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.0000 0.0000 0.1171 charge : 2.944667 magnetization : 0.000000 0.000000 0.576709 magnetization/charge: 0.000000 0.000000 0.195849 polar coord.: r, theta, phi [deg] : 0.576709 0.000000 360.000000 ============================================================================== total cpu time spent up to now is 111.09 secs total energy = -63.51519759 Ry Harris-Foulkes estimate = -63.51540062 Ry estimated scf accuracy < 0.00063746 Ry total magnetization = 0.00 0.00 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 2 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 5.31E-06, avg # of iterations = 2.0 negative rho (up, down): 0.227E-09 0.193E-02 GGA quantization axis: ( 0.0000, 0.0000, 1.0000 ) ============================================================================== atom number 1 relative position : 0.0000 0.0000 -0.1171 charge : 2.945141 magnetization : 0.000000 0.000000 0.576730 magnetization/charge: 0.000000 0.000000 0.195824 polar coord.: r, theta, phi [deg] : 0.576730 0.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.0000 0.0000 0.1171 charge : 2.945141 magnetization : 0.000000 0.000000 0.576730 magnetization/charge: 0.000000 0.000000 0.195824 polar coord.: r, theta, phi [deg] : 0.576730 0.000000 360.000000 ============================================================================== total cpu time spent up to now is 115.38 secs total energy = -63.51531147 Ry Harris-Foulkes estimate = -63.51528706 Ry estimated scf accuracy < 0.00004094 Ry total magnetization = 0.00 0.00 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 3 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.41E-07, avg # of iterations = 2.0 negative rho (up, down): 0.122E-09 0.155E-01 GGA quantization axis: ( 0.0000, 0.0000, 1.0000 ) ============================================================================== atom number 1 relative position : 0.0000 0.0000 -0.1171 charge : 2.945123 magnetization : 0.000000 0.000000 0.576624 magnetization/charge: 0.000000 0.000000 0.195790 polar coord.: r, theta, phi [deg] : 0.576624 0.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.0000 0.0000 0.1171 charge : 2.945123 magnetization : 0.000000 0.000000 0.576624 magnetization/charge: 0.000000 0.000000 0.195790 polar coord.: r, theta, phi [deg] : 0.576624 0.000000 360.000000 ============================================================================== total cpu time spent up to now is 119.69 secs total energy = -63.51532334 Ry Harris-Foulkes estimate = -63.51531455 Ry estimated scf accuracy < 0.00000815 Ry total magnetization = 0.00 0.00 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 4 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 6.79E-08, avg # of iterations = 2.0 negative rho (up, down): 0.155E-09 0.566E-02 GGA quantization axis: ( 0.0000, 0.0000, 1.0000 ) ============================================================================== atom number 1 relative position : 0.0000 0.0000 -0.1171 charge : 2.945108 magnetization : 0.000000 0.000000 0.576520 magnetization/charge: 0.000000 0.000000 0.195755 polar coord.: r, theta, phi [deg] : 0.576520 0.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.0000 0.0000 0.1171 charge : 2.945108 magnetization : 0.000000 0.000000 0.576520 magnetization/charge: 0.000000 0.000000 0.195755 polar coord.: r, theta, phi [deg] : 0.576520 0.000000 360.000000 ============================================================================== total cpu time spent up to now is 124.21 secs total energy = -63.51532446 Ry Harris-Foulkes estimate = -63.51532460 Ry estimated scf accuracy < 0.00000030 Ry total magnetization = 0.00 0.00 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 5 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.49E-09, avg # of iterations = 3.0 negative rho (up, down): 0.180E-09 0.126E-02 GGA quantization axis: ( 0.0000, 0.0000, 1.0000 ) ============================================================================== atom number 1 relative position : 0.0000 0.0000 -0.1171 charge : 2.945089 magnetization : 0.000000 0.000000 0.576475 magnetization/charge: 0.000000 0.000000 0.195741 polar coord.: r, theta, phi [deg] : 0.576475 0.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.0000 0.0000 0.1171 charge : 2.945089 magnetization : 0.000000 0.000000 0.576475 magnetization/charge: 0.000000 0.000000 0.195741 polar coord.: r, theta, phi [deg] : 0.576475 0.000000 360.000000 ============================================================================== total cpu time spent up to now is 128.62 secs total energy = -63.51532452 Ry Harris-Foulkes estimate = -63.51532453 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 0.00 0.00 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 6 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.10E-10, avg # of iterations = 3.0 negative rho (up, down): 0.198E-09 0.911E-04 GGA quantization axis: ( 0.0000, 0.0000, 1.0000 ) ============================================================================== atom number 1 relative position : 0.0000 0.0000 -0.1171 charge : 2.945087 magnetization : 0.000000 0.000000 0.576448 magnetization/charge: 0.000000 0.000000 0.195732 polar coord.: r, theta, phi [deg] : 0.576448 0.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.0000 0.0000 0.1171 charge : 2.945087 magnetization : 0.000000 0.000000 0.576448 magnetization/charge: 0.000000 0.000000 0.195732 polar coord.: r, theta, phi [deg] : 0.576448 0.000000 360.000000 ============================================================================== total cpu time spent up to now is 132.97 secs total energy = -63.51532463 Ry Harris-Foulkes estimate = -63.51532453 Ry estimated scf accuracy < 5.5E-09 Ry total magnetization = 0.00 0.00 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 7 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 4.55E-11, avg # of iterations = 3.0 negative rho (up, down): 0.205E-09 0.214E-04 GGA quantization axis: ( 0.0000, 0.0000, 1.0000 ) ============================================================================== atom number 1 relative position : 0.0000 0.0000 -0.1171 charge : 2.945088 magnetization : 0.000000 0.000000 0.576448 magnetization/charge: 0.000000 0.000000 0.195732 polar coord.: r, theta, phi [deg] : 0.576448 0.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.0000 0.0000 0.1171 charge : 2.945088 magnetization : 0.000000 0.000000 0.576448 magnetization/charge: 0.000000 0.000000 0.195732 polar coord.: r, theta, phi [deg] : 0.576448 0.000000 360.000000 ============================================================================== total cpu time spent up to now is 137.32 secs total energy = -63.51532465 Ry Harris-Foulkes estimate = -63.51532464 Ry estimated scf accuracy < 7.6E-11 Ry total magnetization = 0.00 0.00 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 8 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 6.33E-13, avg # of iterations = 3.0 negative rho (up, down): 0.208E-09 0.536E-05 GGA quantization axis: ( 0.0000, 0.0000, 1.0000 ) ============================================================================== atom number 1 relative position : 0.0000 0.0000 -0.1171 charge : 2.945089 magnetization : 0.000000 0.000000 0.576448 magnetization/charge: 0.000000 0.000000 0.195732 polar coord.: r, theta, phi [deg] : 0.576448 0.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.0000 0.0000 0.1171 charge : 2.945089 magnetization : 0.000000 0.000000 0.576448 magnetization/charge: 0.000000 0.000000 0.195732 polar coord.: r, theta, phi [deg] : 0.576448 0.000000 360.000000 ============================================================================== total cpu time spent up to now is 141.88 secs total energy = -63.51532466 Ry Harris-Foulkes estimate = -63.51532465 Ry estimated scf accuracy < 7.8E-12 Ry total magnetization = 0.00 0.00 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 9 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 6.50E-14, avg # of iterations = 3.0 negative rho (up, down): 0.211E-09 0.536E-05 GGA quantization axis: ( 0.0000, 0.0000, 1.0000 ) ============================================================================== atom number 1 relative position : 0.0000 0.0000 -0.1171 charge : 2.945089 magnetization : 0.000000 0.000000 0.576448 magnetization/charge: 0.000000 0.000000 0.195732 polar coord.: r, theta, phi [deg] : 0.576448 0.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.0000 0.0000 0.1171 charge : 2.945089 magnetization : 0.000000 0.000000 0.576448 magnetization/charge: 0.000000 0.000000 0.195732 polar coord.: r, theta, phi [deg] : 0.576448 0.000000 360.000000 ============================================================================== total cpu time spent up to now is 145.85 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5041 PWs) bands (ev): -31.2506 -29.9577 -19.4343 -17.5559 -12.1681 -12.0509 -12.0509 -11.2993 -10.0631 -10.0631 -5.8286 -5.8286 ! total energy = -63.51532465 Ry Harris-Foulkes estimate = -63.51532466 Ry estimated scf accuracy < 8.3E-14 Ry The total energy is the sum of the following terms: one-electron contribution = -86.00945398 Ry hartree contribution = 45.30669371 Ry xc contribution = -13.60608038 Ry ewald contribution = -9.20648401 Ry total magnetization = 0.00 0.00 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell convergence has been achieved in 9 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00241624 atom 2 type 1 force = 0.00000000 0.00000000 -0.00241624 Total force = 0.003417 Total SCF correction = 0.000001 number of scf cycles = 3 number of bfgs steps = 1 energy old = -63.5147539851 Ry energy new = -63.5153246549 Ry CASE: energy _new < energy _old new trust radius = 0.0007771024 bohr new conv_thr = 2.4E-13 Ry ATOMIC_POSITIONS (bohr) O 0.000000000 0.000000000 -1.169722989 O 0.000000000 0.000000000 1.169722989 Writing output data file o2_nc_mol.save NEW-OLD atomic charge density approx. for the potential GGA quantization axis: ( 0.0000, 0.0000, 1.0000 ) total cpu time spent up to now is 150.81 secs per-process dynamical memory: 155.3 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.45E-09, avg # of iterations = 1.0 negative rho (up, down): 0.216E-09 0.107E-04 GGA quantization axis: ( 0.0000, 0.0000, 1.0000 ) ============================================================================== atom number 1 relative position : 0.0000 0.0000 -0.1170 charge : 2.945525 magnetization : 0.000000 0.000000 0.576498 magnetization/charge: 0.000000 0.000000 0.195720 polar coord.: r, theta, phi [deg] : 0.576498 0.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.0000 0.0000 0.1170 charge : 2.945525 magnetization : 0.000000 0.000000 0.576498 magnetization/charge: 0.000000 0.000000 0.195720 polar coord.: r, theta, phi [deg] : 0.576498 0.000000 360.000000 ============================================================================== total cpu time spent up to now is 157.05 secs total energy = -63.51532653 Ry Harris-Foulkes estimate = -63.51532671 Ry estimated scf accuracy < 0.00000052 Ry total magnetization = 0.00 0.00 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 2 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 4.31E-09, avg # of iterations = 2.0 negative rho (up, down): 0.214E-09 0.536E-05 GGA quantization axis: ( 0.0000, 0.0000, 1.0000 ) ============================================================================== atom number 1 relative position : 0.0000 0.0000 -0.1170 charge : 2.945537 magnetization : 0.000000 0.000000 0.576495 magnetization/charge: 0.000000 0.000000 0.195718 polar coord.: r, theta, phi [deg] : 0.576495 0.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.0000 0.0000 0.1170 charge : 2.945537 magnetization : 0.000000 0.000000 0.576495 magnetization/charge: 0.000000 0.000000 0.195718 polar coord.: r, theta, phi [deg] : 0.576495 0.000000 360.000000 ============================================================================== total cpu time spent up to now is 161.40 secs total energy = -63.51532663 Ry Harris-Foulkes estimate = -63.51532661 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 0.00 0.00 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 3 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.61E-10, avg # of iterations = 2.0 negative rho (up, down): 0.212E-09 0.536E-05 GGA quantization axis: ( 0.0000, 0.0000, 1.0000 ) ============================================================================== atom number 1 relative position : 0.0000 0.0000 -0.1170 charge : 2.945536 magnetization : 0.000000 0.000000 0.576489 magnetization/charge: 0.000000 0.000000 0.195716 polar coord.: r, theta, phi [deg] : 0.576489 0.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.0000 0.0000 0.1170 charge : 2.945536 magnetization : 0.000000 0.000000 0.576489 magnetization/charge: 0.000000 0.000000 0.195716 polar coord.: r, theta, phi [deg] : 0.576489 0.000000 360.000000 ============================================================================== total cpu time spent up to now is 165.84 secs total energy = -63.51532664 Ry Harris-Foulkes estimate = -63.51532663 Ry estimated scf accuracy < 6.3E-09 Ry total magnetization = 0.00 0.00 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 4 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 5.28E-11, avg # of iterations = 2.0 negative rho (up, down): 0.212E-09 0.536E-05 GGA quantization axis: ( 0.0000, 0.0000, 1.0000 ) ============================================================================== atom number 1 relative position : 0.0000 0.0000 -0.1170 charge : 2.945537 magnetization : 0.000000 0.000000 0.576486 magnetization/charge: 0.000000 0.000000 0.195715 polar coord.: r, theta, phi [deg] : 0.576486 0.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.0000 0.0000 0.1170 charge : 2.945537 magnetization : 0.000000 0.000000 0.576486 magnetization/charge: 0.000000 0.000000 0.195715 polar coord.: r, theta, phi [deg] : 0.576486 0.000000 360.000000 ============================================================================== total cpu time spent up to now is 170.32 secs total energy = -63.51532664 Ry Harris-Foulkes estimate = -63.51532664 Ry estimated scf accuracy < 2.0E-10 Ry total magnetization = 0.00 0.00 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 5 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.66E-12, avg # of iterations = 3.0 negative rho (up, down): 0.212E-09 0.536E-05 GGA quantization axis: ( 0.0000, 0.0000, 1.0000 ) ============================================================================== atom number 1 relative position : 0.0000 0.0000 -0.1170 charge : 2.945536 magnetization : 0.000000 0.000000 0.576484 magnetization/charge: 0.000000 0.000000 0.195715 polar coord.: r, theta, phi [deg] : 0.576484 0.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.0000 0.0000 0.1170 charge : 2.945536 magnetization : 0.000000 0.000000 0.576484 magnetization/charge: 0.000000 0.000000 0.195715 polar coord.: r, theta, phi [deg] : 0.576484 0.000000 360.000000 ============================================================================== total cpu time spent up to now is 174.80 secs total energy = -63.51532664 Ry Harris-Foulkes estimate = -63.51532664 Ry estimated scf accuracy < 1.7E-11 Ry total magnetization = 0.00 0.00 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 6 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.38E-13, avg # of iterations = 2.0 negative rho (up, down): 0.211E-09 0.536E-05 GGA quantization axis: ( 0.0000, 0.0000, 1.0000 ) ============================================================================== atom number 1 relative position : 0.0000 0.0000 -0.1170 charge : 2.945536 magnetization : 0.000000 0.000000 0.576484 magnetization/charge: 0.000000 0.000000 0.195714 polar coord.: r, theta, phi [deg] : 0.576484 0.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.0000 0.0000 0.1170 charge : 2.945536 magnetization : 0.000000 0.000000 0.576484 magnetization/charge: 0.000000 0.000000 0.195714 polar coord.: r, theta, phi [deg] : 0.576484 0.000000 360.000000 ============================================================================== total cpu time spent up to now is 179.08 secs total energy = -63.51532664 Ry Harris-Foulkes estimate = -63.51532664 Ry estimated scf accuracy < 3.2E-12 Ry total magnetization = 0.00 0.00 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 7 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.68E-14, avg # of iterations = 3.0 negative rho (up, down): 0.211E-09 0.536E-05 GGA quantization axis: ( 0.0000, 0.0000, 1.0000 ) ============================================================================== atom number 1 relative position : 0.0000 0.0000 -0.1170 charge : 2.945536 magnetization : 0.000000 0.000000 0.576484 magnetization/charge: 0.000000 0.000000 0.195714 polar coord.: r, theta, phi [deg] : 0.576484 0.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.0000 0.0000 0.1170 charge : 2.945536 magnetization : 0.000000 0.000000 0.576484 magnetization/charge: 0.000000 0.000000 0.195714 polar coord.: r, theta, phi [deg] : 0.576484 0.000000 360.000000 ============================================================================== total cpu time spent up to now is 183.19 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5041 PWs) bands (ev): -31.2675 -29.9752 -19.4274 -17.5491 -12.1700 -12.0579 -12.0579 -11.3005 -10.0701 -10.0701 -5.8225 -5.8225 ! total energy = -63.51532664 Ry Harris-Foulkes estimate = -63.51532664 Ry estimated scf accuracy < 3.8E-14 Ry The total energy is the sum of the following terms: one-electron contribution = -86.04389045 Ry hartree contribution = 45.32338225 Ry xc contribution = -13.60748803 Ry ewald contribution = -9.18733040 Ry total magnetization = 0.00 0.00 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell convergence has been achieved in 7 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00013447 atom 2 type 1 force = 0.00000000 0.00000000 -0.00013447 Total force = 0.000190 Total SCF correction = 0.000000 bfgs converged in 4 scf cycles and 2 bfgs steps (criteria: energy < 0.10E-03, force < 0.10E-02) End of BFGS Geometry Optimization Final energy = -63.5153266394 Ry Begin final coordinates ATOMIC_POSITIONS (bohr) O 0.000000000 0.000000000 -1.169722989 O 0.000000000 0.000000000 1.169722989 End final coordinates Writing output data file o2_nc_mol.save init_run : 2.73s CPU 4.26s WALL ( 1 calls) electrons : 109.99s CPU 165.06s WALL ( 4 calls) update_pot : 2.71s CPU 4.48s WALL ( 3 calls) forces : 5.52s CPU 6.21s WALL ( 4 calls) Called by init_run: wfcinit : 0.22s CPU 0.28s WALL ( 1 calls) potinit : 0.93s CPU 1.92s WALL ( 1 calls) Called by electrons: c_bands : 18.53s CPU 21.78s WALL ( 38 calls) sum_band : 35.66s CPU 43.46s WALL ( 38 calls) v_of_rho : 33.04s CPU 55.28s WALL ( 41 calls) newd : 15.55s CPU 24.11s WALL ( 41 calls) mix_rho : 5.12s CPU 6.19s WALL ( 38 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.10s WALL ( 77 calls) cegterg : 18.27s CPU 21.51s WALL ( 38 calls) Called by *egterg: h_psi : 16.77s CPU 16.89s WALL ( 131 calls) s_psi : 0.18s CPU 0.18s WALL ( 131 calls) g_psi : 0.20s CPU 0.19s WALL ( 92 calls) cdiaghg : 0.04s CPU 0.04s WALL ( 126 calls) Called by h_psi: add_vuspsi : 0.17s CPU 0.18s WALL ( 131 calls) General routines calbec : 0.27s CPU 0.28s WALL ( 173 calls) fft : 25.03s CPU 28.01s WALL ( 1951 calls) ffts : 0.90s CPU 0.91s WALL ( 316 calls) fftw : 16.06s CPU 16.08s WALL ( 6044 calls) interpolate : 5.52s CPU 5.53s WALL ( 316 calls) davcio : 0.00s CPU 0.25s WALL ( 37 calls) Parallel routines PWSCF : 2m 2.96s CPU 3m 5.53s WALL This run was terminated on: 16:52:45 20Jan2011 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/example10/reference/o2_nc.phG.out0000644000700200004540000004247412053145632021110 0ustar marsamoscm Program PHONON v.> 4.2 starts on 20Jan2011 at 16:52:46 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized Stick Mesh ---------- nst = 3985, nstw = 357, nsts = 1433 n.st n.stw n.sts n.g n.gw n.gs min 3985 357 1433 189047 5041 40651 max 3985 357 1433 189047 5041 40651 3985 357 1433 189047 5041 40651 negative rho (up, down): 0.211E-09 0.536E-05 GGA quantization axis: ( 0.0000, 0.0000, 1.0000 ) Calculation of q = 0.0000000 0.0000000 0.0000000 Fixed quantization axis for GGA: 0.000000 0.000000 1.000000 GGA quantization axis: ( 0.0000, 0.0000, 1.0000 ) bravais-lattice index = 1 lattice parameter (a_0) = 10.0000 a.u. unit-cell volume = 1000.0000 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 kinetic-energy cut-off = 45.0000 Ry charge density cut-off = 500.0000 Ry convergence threshold = 1.0E-15 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PW PBE PBE (1434) EXX-fraction = 0.00 Noncollinear calculation without spin-orbit celldm(1)= 10.00000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( 1.0000 0.0000 0.0000 ) a(2) = ( 0.0000 1.0000 0.0000 ) a(3) = ( 0.0000 0.0000 1.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( 1.0000 0.0000 0.0000 ) b(2) = ( 0.0000 1.0000 0.0000 ) b(3) = ( 0.0000 0.0000 1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 O 15.9994 tau( 1) = ( 0.00000 0.00000 -0.11697 ) 2 O 15.9994 tau( 2) = ( 0.00000 0.00000 0.11697 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 16 Sym.Ops. (no q -> -q+G ) G cutoff = 1266.5148 ( 189047 G-vectors) FFT grid: ( 72, 72, 72) G cutoff = 455.9453 ( 40651 G-vectors) smooth grid: ( 45, 45, 45) number of k points= 1 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000 PseudoPot. # 1 for O read from file O.pbe-rrkjus.UPF MD5 check sum: 390ba29e75625707450f3bd3f0eb6be9 Pseudo is Ultrasoft, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1269 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients k=gamma and q=gamma tricks are used Electric field: Dielectric constant and polarizability Born effective charges in two ways Atomic displacements: There are 6 irreducible representations Representation 1 1 modes - To be done Representation 2 1 modes - To be done Representation 3 1 modes - To be done Representation 4 1 modes - Calculated using symmetry Representation 5 1 modes - Calculated using symmetry Representation 6 1 modes - Calculated using symmetry Alpha used in Ewald sum = 2.8000 PHONON : 18.68s CPU 25.66s WALL Electric Fields Calculation iter # 1 total cpu time : 53.6 secs av.it.: 4.3 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.138E-06 iter # 2 total cpu time : 91.2 secs av.it.: 8.7 thresh= 0.371E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.299E-07 iter # 3 total cpu time : 123.1 secs av.it.: 8.3 thresh= 0.173E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.895E-07 iter # 4 total cpu time : 164.2 secs av.it.: 6.7 thresh= 0.299E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.469E-09 iter # 5 total cpu time : 200.5 secs av.it.: 9.3 thresh= 0.217E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.226E-10 iter # 6 total cpu time : 235.2 secs av.it.: 9.0 thresh= 0.475E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.164E-11 iter # 7 total cpu time : 271.5 secs av.it.: 8.7 thresh= 0.128E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.207E-12 iter # 8 total cpu time : 308.2 secs av.it.: 8.7 thresh= 0.455E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.101E-13 iter # 9 total cpu time : 339.0 secs av.it.: 8.7 thresh= 0.100E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.512E-14 iter # 10 total cpu time : 375.6 secs av.it.: 9.0 thresh= 0.715E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.539E-15 iter # 11 total cpu time : 397.3 secs av.it.: 9.7 thresh= 0.232E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.452E-16 End of electric fields calculation Dielectric constant in cartesian axis ( 1.114028962 0.000000000 0.000000000 ) ( 0.000000000 1.114028962 0.000000000 ) ( 0.000000000 0.000000000 1.206797580 ) Polarizability (a.u.)^3 Polarizability (A^3) 8.74 0.00 0.00 1.2954 0.0000 0.0000 0.00 8.74 0.00 0.0000 1.2954 0.0000 0.00 0.00 15.40 0.0000 0.0000 2.2813 Effective charges (d Force / dE) in cartesian axis atom 1 O Ex ( -0.00981 0.00000 0.00000 ) Ey ( 0.00000 -0.00981 0.00000 ) Ez ( 0.00000 0.00000 0.08060 ) atom 2 O Ex ( -0.00981 0.00000 0.00000 ) Ey ( 0.00000 -0.00981 0.00000 ) Ez ( 0.00000 0.00000 0.08060 ) Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 418.6 secs av.it.: 5.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.620E-07 iter # 2 total cpu time : 428.0 secs av.it.: 11.0 thresh= 0.249E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.573E-07 iter # 3 total cpu time : 438.2 secs av.it.: 8.0 thresh= 0.239E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.278E-07 iter # 4 total cpu time : 448.9 secs av.it.: 8.0 thresh= 0.167E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.305E-09 iter # 5 total cpu time : 458.8 secs av.it.: 9.0 thresh= 0.175E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.541E-10 iter # 6 total cpu time : 468.6 secs av.it.: 8.0 thresh= 0.736E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.134E-11 iter # 7 total cpu time : 478.3 secs av.it.: 8.0 thresh= 0.116E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.383E-13 iter # 8 total cpu time : 487.8 secs av.it.: 7.0 thresh= 0.196E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.224E-14 iter # 9 total cpu time : 495.6 secs av.it.: 8.0 thresh= 0.473E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.225E-15 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 507.1 secs av.it.: 5.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.620E-07 iter # 2 total cpu time : 519.6 secs av.it.: 11.0 thresh= 0.249E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.573E-07 iter # 3 total cpu time : 528.7 secs av.it.: 8.0 thresh= 0.239E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.278E-07 iter # 4 total cpu time : 538.6 secs av.it.: 8.0 thresh= 0.167E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.305E-09 iter # 5 total cpu time : 548.6 secs av.it.: 9.0 thresh= 0.175E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.541E-10 iter # 6 total cpu time : 558.6 secs av.it.: 8.0 thresh= 0.736E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.134E-11 iter # 7 total cpu time : 568.8 secs av.it.: 8.0 thresh= 0.116E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.383E-13 iter # 8 total cpu time : 578.4 secs av.it.: 7.0 thresh= 0.196E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.224E-14 iter # 9 total cpu time : 586.1 secs av.it.: 8.0 thresh= 0.473E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.225E-15 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 595.6 secs av.it.: 6.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.785E-07 iter # 2 total cpu time : 605.3 secs av.it.: 11.0 thresh= 0.280E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.165E-06 iter # 3 total cpu time : 615.1 secs av.it.: 10.0 thresh= 0.406E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.168E-07 iter # 4 total cpu time : 627.7 secs av.it.: 10.0 thresh= 0.130E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.375E-09 iter # 5 total cpu time : 639.9 secs av.it.: 10.0 thresh= 0.194E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.272E-10 iter # 6 total cpu time : 650.5 secs av.it.: 11.0 thresh= 0.522E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.688E-12 iter # 7 total cpu time : 660.4 secs av.it.: 10.0 thresh= 0.830E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.187E-12 iter # 8 total cpu time : 670.2 secs av.it.: 10.0 thresh= 0.432E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.266E-14 iter # 9 total cpu time : 678.4 secs av.it.: 10.0 thresh= 0.516E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.198E-15 End of self-consistent calculation Convergence has been achieved Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Dielectric constant in cartesian axis ( 1.114028962 0.000000000 0.000000000 ) ( 0.000000000 1.114028962 0.000000000 ) ( 0.000000000 0.000000000 1.206797580 ) Polarizability (a.u.)^3 Polarizability (A^3) 8.74 0.00 0.00 1.2954 0.0000 0.0000 0.00 8.74 0.00 0.0000 1.2954 0.0000 0.00 0.00 15.40 0.0000 0.0000 2.2813 Effective charges (d Force / dE) in cartesian axis atom 1 O Ex ( -0.00981 0.00000 0.00000 ) Ey ( 0.00000 -0.00981 0.00000 ) Ez ( 0.00000 0.00000 0.08060 ) atom 2 O Ex ( -0.00981 0.00000 0.00000 ) Ey ( 0.00000 -0.00981 0.00000 ) Ez ( 0.00000 0.00000 0.08060 ) Effective charges (d P / du) in cartesian axis atom 1 O Px ( -0.00982 0.00000 0.00000 ) Py ( 0.00000 -0.00982 0.00000 ) Pz ( 0.00000 0.00000 0.08152 ) atom 2 O Px ( -0.00982 0.00000 0.00000 ) Py ( 0.00000 -0.00982 0.00000 ) Pz ( 0.00000 0.00000 0.08152 ) Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** omega( 1) = -1.724203 [THz] = -57.513232 [cm-1] omega( 2) = -1.724203 [THz] = -57.513232 [cm-1] omega( 3) = -1.144858 [THz] = -38.188339 [cm-1] omega( 4) = -1.144857 [THz] = -38.188329 [cm-1] omega( 5) = 1.768640 [THz] = 58.995483 [cm-1] omega( 6) = 46.754093 [THz] = 1559.548675 [cm-1] ************************************************************************** Mode symmetry, D_4h(4/mmm) [C_4h (4/m) ] magnetic point group: omega( 6 - 6) = 1559.5 [cm-1] --> A_1g X_1 M_1 R ************************************************************************** PHONON : 4m15.94s CPU 11m23.83s WALL INITIALIZATION: phq_setup : 3.15s CPU 4.11s WALL ( 1 calls) phq_init : 13.50s CPU 18.00s WALL ( 1 calls) phq_init : 13.50s CPU 18.00s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 1 calls) init_us_1 : 0.33s CPU 0.34s WALL ( 1 calls) newd : 0.37s CPU 0.60s WALL ( 1 calls) dvanqq : 7.14s CPU 7.55s WALL ( 1 calls) drho : 4.55s CPU 8.52s WALL ( 1 calls) cmpt_qdipol : 0.00s CPU 0.00s WALL ( 1 calls) DIELECTRIC CONSTANT AND EFFECTIVE CHARGES: solve_e : 127.17s CPU 374.05s WALL ( 1 calls) dielec : 0.00s CPU 0.04s WALL ( 1 calls) zstar_eu : 6.07s CPU 12.08s WALL ( 1 calls) DYNAMICAL MATRIX: dynmat0 : 0.19s CPU 0.29s WALL ( 1 calls) phqscf : 104.00s CPU 270.00s WALL ( 1 calls) dynmatrix : 0.01s CPU 0.06s WALL ( 1 calls) phqscf : 104.00s CPU 270.00s WALL ( 1 calls) solve_linter : 103.57s CPU 266.82s WALL ( 3 calls) drhodv : 0.10s CPU 0.14s WALL ( 3 calls) add_zstar_ue : 0.01s CPU 0.06s WALL ( 3 calls) add_zstar_us : 0.31s CPU 0.41s WALL ( 3 calls) dynmat0 : 0.19s CPU 0.29s WALL ( 1 calls) dynmat_us : 0.13s CPU 0.13s WALL ( 1 calls) d2ionq : 0.05s CPU 0.06s WALL ( 1 calls) dynmat_us : 0.13s CPU 0.13s WALL ( 1 calls) addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 104.00s CPU 270.00s WALL ( 1 calls) solve_linter : 103.57s CPU 266.82s WALL ( 3 calls) solve_linter : 103.57s CPU 266.82s WALL ( 3 calls) dvqpsi_us : 1.08s CPU 1.12s WALL ( 9 calls) ortho : 0.40s CPU 0.40s WALL ( 63 calls) cgsolve : 98.50s CPU 100.01s WALL ( 63 calls) incdrhoscf : 8.77s CPU 8.78s WALL ( 63 calls) addusddens : 15.69s CPU 27.17s WALL ( 33 calls) vpsifft : 2.91s CPU 2.95s WALL ( 24 calls) dv_of_drho : 58.56s CPU 147.47s WALL ( 63 calls) mix_pot : 6.87s CPU 248.77s WALL ( 38 calls) newdq : 22.37s CPU 30.65s WALL ( 38 calls) adddvscf : 0.15s CPU 0.15s WALL ( 54 calls) drhodvus : 0.09s CPU 1.02s WALL ( 3 calls) dvqpsi_us : 1.08s CPU 1.12s WALL ( 9 calls) dvqpsi_us_on : 0.03s CPU 0.03s WALL ( 9 calls) cgsolve : 98.50s CPU 100.01s WALL ( 63 calls) ch_psi : 97.01s CPU 97.86s WALL ( 759 calls) ch_psi : 97.01s CPU 97.86s WALL ( 759 calls) h_psiq : 92.30s CPU 92.61s WALL ( 759 calls) last : 4.41s CPU 4.42s WALL ( 759 calls) h_psiq : 92.30s CPU 92.61s WALL ( 759 calls) firstfft : 51.41s CPU 51.60s WALL ( 6971 calls) secondfft : 31.40s CPU 31.44s WALL ( 6971 calls) add_vuspsi : 1.04s CPU 1.03s WALL ( 759 calls) incdrhoscf : 8.77s CPU 8.78s WALL ( 63 calls) drhodvus : 0.09s CPU 1.02s WALL ( 3 calls) General routines calbec : 2.54s CPU 2.61s WALL ( 1894 calls) fft : 35.61s CPU 38.09s WALL ( 2784 calls) ffts : 1.61s CPU 1.67s WALL ( 553 calls) fftw : 86.23s CPU 86.31s WALL ( 34100 calls) cinterpolate : 9.02s CPU 9.47s WALL ( 516 calls) davcio : 0.07s CPU 74.52s WALL ( 665 calls) write_rec : 0.23s CPU 58.11s WALL ( 41 calls) PHonon/examples/example10/reference/o2.phG.out0000644000700200004540000004242312053145632020422 0ustar marsamoscm Program PHONON v.> 4.2 starts on 20Jan2011 at 16:44: 2 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized Stick Mesh ---------- nst = 3985, nstw = 357, nsts = 1433 n.st n.stw n.sts n.g n.gw n.gs min 3985 357 1433 189047 5041 40651 max 3985 357 1433 189047 5041 40651 3985 357 1433 189047 5041 40651 Calculation of q = 0.0000000 0.0000000 0.0000000 bravais-lattice index = 1 lattice parameter (a_0) = 10.0000 a.u. unit-cell volume = 1000.0000 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 kinetic-energy cut-off = 45.0000 Ry charge density cut-off = 500.0000 Ry convergence threshold = 1.0E-15 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PW PBE PBE (1434) EXX-fraction = 0.00 celldm(1)= 10.00000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( 1.0000 0.0000 0.0000 ) a(2) = ( 0.0000 1.0000 0.0000 ) a(3) = ( 0.0000 0.0000 1.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( 1.0000 0.0000 0.0000 ) b(2) = ( 0.0000 1.0000 0.0000 ) b(3) = ( 0.0000 0.0000 1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 O 15.9994 tau( 1) = ( -0.11697 0.00000 0.00000 ) 2 O 15.9994 tau( 2) = ( 0.11697 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 17 Sym.Ops. (with q -> -q+G ) G cutoff = 1266.5148 ( 189047 G-vectors) FFT grid: ( 72, 72, 72) G cutoff = 455.9453 ( 40651 G-vectors) smooth grid: ( 45, 45, 45) number of k points= 2 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000 k( 2) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000 PseudoPot. # 1 for O read from file O.pbe-rrkjus.UPF MD5 check sum: 390ba29e75625707450f3bd3f0eb6be9 Pseudo is Ultrasoft, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1269 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients k=gamma and q=gamma tricks are used Electric field: Dielectric constant and polarizability Born effective charges in two ways Atomic displacements: There are 6 irreducible representations Representation 1 1 modes - To be done Representation 2 1 modes - To be done Representation 3 1 modes - To be done Representation 4 1 modes - Calculated using symmetry Representation 5 1 modes - Calculated using symmetry Representation 6 1 modes - Calculated using symmetry Alpha used in Ewald sum = 2.8000 PHONON : 13.51s CPU 17.60s WALL Electric Fields Calculation iter # 1 total cpu time : 30.4 secs av.it.: 4.7 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.110E-05 iter # 2 total cpu time : 42.9 secs av.it.: 8.0 thresh= 0.105E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.239E-06 iter # 3 total cpu time : 57.1 secs av.it.: 7.7 thresh= 0.489E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.716E-06 iter # 4 total cpu time : 74.8 secs av.it.: 6.0 thresh= 0.846E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.375E-08 iter # 5 total cpu time : 90.6 secs av.it.: 8.0 thresh= 0.612E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.180E-09 iter # 6 total cpu time : 106.0 secs av.it.: 8.3 thresh= 0.134E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.132E-10 iter # 7 total cpu time : 122.8 secs av.it.: 7.7 thresh= 0.363E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.166E-11 iter # 8 total cpu time : 137.4 secs av.it.: 8.0 thresh= 0.129E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.801E-13 iter # 9 total cpu time : 151.7 secs av.it.: 7.7 thresh= 0.283E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.406E-13 iter # 10 total cpu time : 166.8 secs av.it.: 7.7 thresh= 0.202E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.385E-14 iter # 11 total cpu time : 178.1 secs av.it.: 8.2 thresh= 0.621E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.522E-16 End of electric fields calculation Dielectric constant in cartesian axis ( 1.206782900 0.000000000 0.000000000 ) ( 0.000000000 1.114029451 0.000000000 ) ( 0.000000000 0.000000000 1.114029451 ) Polarizability (a.u.)^3 Polarizability (A^3) 15.39 0.00 0.00 2.2812 0.0000 0.0000 0.00 8.74 0.00 0.0000 1.2954 0.0000 0.00 0.00 8.74 0.0000 0.0000 1.2954 Effective charges (d Force / dE) in cartesian axis atom 1 O Ex ( 0.08109 0.00000 0.00000 ) Ey ( 0.00000 -0.00984 0.00000 ) Ez ( 0.00000 0.00000 -0.00984 ) atom 2 O Ex ( 0.08109 0.00000 0.00000 ) Ey ( 0.00000 -0.00984 0.00000 ) Ez ( 0.00000 0.00000 -0.00984 ) Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 192.0 secs av.it.: 6.5 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.628E-06 iter # 2 total cpu time : 202.0 secs av.it.: 10.5 thresh= 0.793E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.132E-05 iter # 3 total cpu time : 206.9 secs av.it.: 9.5 thresh= 0.115E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.135E-06 iter # 4 total cpu time : 212.1 secs av.it.: 9.5 thresh= 0.367E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.300E-08 iter # 5 total cpu time : 217.5 secs av.it.: 9.5 thresh= 0.548E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.219E-09 iter # 6 total cpu time : 222.9 secs av.it.: 9.5 thresh= 0.148E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.551E-11 iter # 7 total cpu time : 228.2 secs av.it.: 9.0 thresh= 0.235E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.149E-11 iter # 8 total cpu time : 233.5 secs av.it.: 9.5 thresh= 0.122E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.211E-13 iter # 9 total cpu time : 238.7 secs av.it.: 9.5 thresh= 0.145E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.117E-14 iter # 10 total cpu time : 243.1 secs av.it.: 10.0 thresh= 0.343E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.731E-15 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 248.9 secs av.it.: 5.5 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.496E-06 iter # 2 total cpu time : 253.7 secs av.it.: 9.5 thresh= 0.704E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.459E-06 iter # 3 total cpu time : 258.7 secs av.it.: 7.0 thresh= 0.677E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.223E-06 iter # 4 total cpu time : 263.8 secs av.it.: 7.5 thresh= 0.472E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.245E-08 iter # 5 total cpu time : 269.1 secs av.it.: 7.5 thresh= 0.495E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.423E-09 iter # 6 total cpu time : 274.2 secs av.it.: 6.5 thresh= 0.206E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.104E-10 iter # 7 total cpu time : 279.5 secs av.it.: 7.0 thresh= 0.323E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.273E-12 iter # 8 total cpu time : 284.7 secs av.it.: 6.5 thresh= 0.522E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.175E-13 iter # 9 total cpu time : 288.9 secs av.it.: 7.0 thresh= 0.132E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.661E-15 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 293.9 secs av.it.: 5.5 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.496E-06 iter # 2 total cpu time : 299.1 secs av.it.: 9.5 thresh= 0.704E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.459E-06 iter # 3 total cpu time : 304.0 secs av.it.: 7.0 thresh= 0.677E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.223E-06 iter # 4 total cpu time : 309.7 secs av.it.: 7.5 thresh= 0.472E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.245E-08 iter # 5 total cpu time : 315.2 secs av.it.: 7.5 thresh= 0.495E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.423E-09 iter # 6 total cpu time : 320.2 secs av.it.: 6.5 thresh= 0.206E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.104E-10 iter # 7 total cpu time : 325.3 secs av.it.: 7.0 thresh= 0.323E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.273E-12 iter # 8 total cpu time : 330.2 secs av.it.: 6.5 thresh= 0.522E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.175E-13 iter # 9 total cpu time : 334.3 secs av.it.: 7.0 thresh= 0.132E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.661E-15 End of self-consistent calculation Convergence has been achieved Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Dielectric constant in cartesian axis ( 1.206782900 0.000000000 0.000000000 ) ( 0.000000000 1.114029451 0.000000000 ) ( 0.000000000 0.000000000 1.114029451 ) Polarizability (a.u.)^3 Polarizability (A^3) 15.39 0.00 0.00 2.2812 0.0000 0.0000 0.00 8.74 0.00 0.0000 1.2954 0.0000 0.00 0.00 8.74 0.0000 0.0000 1.2954 Effective charges (d Force / dE) in cartesian axis atom 1 O Ex ( 0.08109 0.00000 0.00000 ) Ey ( 0.00000 -0.00984 0.00000 ) Ez ( 0.00000 0.00000 -0.00984 ) atom 2 O Ex ( 0.08109 0.00000 0.00000 ) Ey ( 0.00000 -0.00984 0.00000 ) Ez ( 0.00000 0.00000 -0.00984 ) Effective charges (d P / du) in cartesian axis atom 1 O Px ( 0.08072 0.00000 0.00000 ) Py ( 0.00000 -0.00983 0.00000 ) Pz ( 0.00000 0.00000 -0.00983 ) atom 2 O Px ( 0.08072 0.00000 0.00000 ) Py ( 0.00000 -0.00983 0.00000 ) Pz ( 0.00000 0.00000 -0.00983 ) Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** omega( 1) = -1.726563 [THz] = -57.591947 [cm-1] omega( 2) = -1.726563 [THz] = -57.591946 [cm-1] omega( 3) = -1.148961 [THz] = -38.325223 [cm-1] omega( 4) = -1.148961 [THz] = -38.325221 [cm-1] omega( 5) = 1.466079 [THz] = 48.903134 [cm-1] omega( 6) = 46.759841 [THz] = 1559.740417 [cm-1] ************************************************************************** Mode symmetry, D_4h(4/mmm) point group: omega( 6 - 6) = 1559.7 [cm-1] --> A_1g X_1 M_1 R ************************************************************************** PHONON : 2m18.53s CPU 5m36.66s WALL INITIALIZATION: phq_setup : 2.42s CPU 2.80s WALL ( 1 calls) phq_init : 9.47s CPU 11.95s WALL ( 1 calls) phq_init : 9.47s CPU 11.95s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 1 calls) init_us_1 : 0.33s CPU 0.34s WALL ( 1 calls) newd : 0.28s CPU 0.42s WALL ( 1 calls) dvanqq : 4.77s CPU 5.04s WALL ( 1 calls) drho : 2.89s CPU 5.06s WALL ( 1 calls) cmpt_qdipol : 0.00s CPU 0.00s WALL ( 1 calls) DIELECTRIC CONSTANT AND EFFECTIVE CHARGES: solve_e : 63.73s CPU 161.73s WALL ( 1 calls) dielec : 0.00s CPU 0.02s WALL ( 1 calls) zstar_eu : 4.07s CPU 7.24s WALL ( 1 calls) DYNAMICAL MATRIX: dynmat0 : 0.19s CPU 0.21s WALL ( 1 calls) phqscf : 57.19s CPU 149.20s WALL ( 1 calls) dynmatrix : 0.01s CPU 0.03s WALL ( 1 calls) phqscf : 57.19s CPU 149.20s WALL ( 1 calls) solve_linter : 56.88s CPU 147.33s WALL ( 3 calls) drhodv : 0.09s CPU 0.10s WALL ( 3 calls) add_zstar_ue : 0.01s CPU 0.04s WALL ( 3 calls) add_zstar_us : 0.19s CPU 0.29s WALL ( 3 calls) dynmat0 : 0.19s CPU 0.21s WALL ( 1 calls) dynmat_us : 0.13s CPU 0.13s WALL ( 1 calls) d2ionq : 0.05s CPU 0.05s WALL ( 1 calls) dynmat_us : 0.13s CPU 0.13s WALL ( 1 calls) addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 57.19s CPU 149.20s WALL ( 1 calls) solve_linter : 56.88s CPU 147.33s WALL ( 3 calls) solve_linter : 56.88s CPU 147.33s WALL ( 3 calls) dvqpsi_us : 0.68s CPU 0.71s WALL ( 18 calls) ortho : 0.21s CPU 0.21s WALL ( 128 calls) cgsolve : 40.09s CPU 40.29s WALL ( 128 calls) incdrhoscf : 3.88s CPU 3.89s WALL ( 128 calls) addusddens : 11.42s CPU 18.31s WALL ( 34 calls) vpsifft : 1.43s CPU 1.45s WALL ( 50 calls) dv_of_drho : 34.48s CPU 80.10s WALL ( 64 calls) mix_pot : 3.46s CPU 99.91s WALL ( 39 calls) newdq : 16.94s CPU 24.49s WALL ( 39 calls) adddvscf : 0.09s CPU 0.09s WALL ( 110 calls) drhodvus : 0.05s CPU 0.40s WALL ( 3 calls) dvqpsi_us : 0.68s CPU 0.71s WALL ( 18 calls) dvqpsi_us_on : 0.02s CPU 0.02s WALL ( 18 calls) cgsolve : 40.09s CPU 40.29s WALL ( 128 calls) ch_psi : 39.50s CPU 39.71s WALL ( 1321 calls) ch_psi : 39.50s CPU 39.71s WALL ( 1321 calls) h_psiq : 37.37s CPU 37.54s WALL ( 1321 calls) last : 2.06s CPU 2.09s WALL ( 1321 calls) h_psiq : 37.37s CPU 37.54s WALL ( 1321 calls) firstfft : 19.80s CPU 19.91s WALL ( 6498 calls) secondfft : 14.38s CPU 14.48s WALL ( 6498 calls) add_vuspsi : 0.68s CPU 0.66s WALL ( 1321 calls) incdrhoscf : 3.88s CPU 3.89s WALL ( 128 calls) addusdbec : 0.10s CPU 0.09s WALL ( 140 calls) drhodvus : 0.05s CPU 0.40s WALL ( 3 calls) General routines calbec : 1.62s CPU 1.62s WALL ( 3398 calls) fft : 23.89s CPU 26.29s WALL ( 1899 calls) ffts : 0.87s CPU 0.89s WALL ( 306 calls) fftw : 37.84s CPU 38.05s WALL ( 16190 calls) cinterpolate : 4.39s CPU 4.59s WALL ( 262 calls) davcio : 0.04s CPU 37.21s WALL ( 1076 calls) write_rec : 0.20s CPU 31.74s WALL ( 42 calls) PHonon/examples/example10/reference/c.phG.out0000644000700200004540000003215212053145632020322 0ustar marsamoscm Program PHONON v.4.1a starts ... Today is 10Jul2009 at 17:10:24 Parallel version (MPI) Number of processors in use: 1 Ultrasoft (Vanderbilt) Pseudopotentials file C.pz-rrkjus.UPF: wavefunction(s) 2S renormalized Planes per process (thick) : nr3 = 27 npp = 27 ncplane = 729 Planes per process (smooth): nr3s= 15 npps= 15 ncplanes= 225 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 27 475 6735 15 163 1459 61 331 bravais-lattice index = 2 lattice parameter (a_0) = 6.7400 a.u. unit-cell volume = 76.5455 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 kinetic-energy cut-off = 27.0000 Ry charge density cut-off = 300.0000 Ry convergence threshold = 1.0E-14 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) Noncollinear calculation without spin-orbit celldm(1)= 6.74000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 C 12.0107 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 C 12.0107 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 24 Sym.Ops. (no q -> -q+G ) G cutoff = 345.2084 ( 6735 G-vectors) FFT grid: ( 27, 27, 27) G cutoff = 124.2750 ( 1459 G-vectors) smooth grid: ( 15, 15, 15) number of k points= 20 cart. coord. in units 2pi/a_0 k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0156250 k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0468750 k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0468750 k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0468750 k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0468750 k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0937500 k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0937500 k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0468750 k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0156250 k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0468750 k( 11) = ( 0.1250000 -0.1250000 -0.1250000), wk = 0.0156250 k( 12) = ( 0.3750000 -0.3750000 0.1250000), wk = 0.0468750 k( 13) = ( -0.3750000 0.3750000 -0.6250000), wk = 0.0468750 k( 14) = ( -0.1250000 0.1250000 -0.3750000), wk = 0.0468750 k( 15) = ( 0.1250000 -0.6250000 -0.1250000), wk = 0.0468750 k( 16) = ( -0.6250000 0.1250000 -0.8750000), wk = 0.0937500 k( 17) = ( -0.3750000 -0.1250000 -0.6250000), wk = 0.0937500 k( 18) = ( 0.1250000 0.8750000 -0.1250000), wk = 0.0468750 k( 19) = ( 0.3750000 -0.3750000 -0.3750000), wk = 0.0156250 k( 20) = ( -0.3750000 0.3750000 -1.1250000), wk = 0.0468750 PseudoPot. # 1 for C read from file C.pz-rrkjus.UPF Pseudo is Ultrasoft, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1425 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients Electric field: Dielectric constant Born effective charges Atomic displacements: There are 2 irreducible representations Representation 1 3 modes -T_2 G_15 P_4 To be done Representation 2 3 modes -T_2 G_15 P_4 To be done PHONON : 1.93s CPU time, 2.00s wall time Alpha used in Ewald sum = 2.8000 Electric Fields Calculation iter # 1 total cpu time : 9.4 secs av.it.: 6.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.133E-08 iter # 2 total cpu time : 13.3 secs av.it.: 12.2 thresh= 0.365E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.169E-10 iter # 3 total cpu time : 17.2 secs av.it.: 12.4 thresh= 0.411E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.783E-12 iter # 4 total cpu time : 21.1 secs av.it.: 12.6 thresh= 0.885E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.123E-14 End of electric fields calculation Dielectric constant in cartesian axis ( 5.755795694 0.000000000 0.000000000 ) ( 0.000000000 5.755795694 0.000000000 ) ( 0.000000000 0.000000000 5.755795694 ) Effective charges (d Force / dE) in cartesian axis atom 1 C Ex ( 0.04200 0.00000 0.00000 ) Ey ( 0.00000 0.04200 0.00000 ) Ez ( 0.00000 0.00000 0.04200 ) atom 2 C Ex ( 0.04200 0.00000 0.00000 ) Ey ( 0.00000 0.04200 0.00000 ) Ez ( 0.00000 0.00000 0.04200 ) Representation # 1 modes # 1 2 3 Self-consistent Calculation iter # 1 total cpu time : 25.4 secs av.it.: 6.9 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.207E-07 iter # 2 total cpu time : 29.4 secs av.it.: 12.8 thresh= 0.144E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.555E-10 iter # 3 total cpu time : 33.4 secs av.it.: 12.4 thresh= 0.745E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.190E-11 iter # 4 total cpu time : 37.3 secs av.it.: 11.8 thresh= 0.138E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.425E-13 iter # 5 total cpu time : 41.0 secs av.it.: 11.7 thresh= 0.206E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.456E-16 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 4 5 6 Self-consistent Calculation iter # 1 total cpu time : 43.7 secs av.it.: 7.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.207E-07 iter # 2 total cpu time : 47.8 secs av.it.: 12.9 thresh= 0.144E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.548E-10 iter # 3 total cpu time : 51.8 secs av.it.: 12.6 thresh= 0.740E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.183E-11 iter # 4 total cpu time : 55.6 secs av.it.: 11.9 thresh= 0.135E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.421E-13 iter # 5 total cpu time : 59.4 secs av.it.: 11.8 thresh= 0.205E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.456E-16 End of self-consistent calculation Convergence has been achieved Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Dielectric constant in cartesian axis ( 5.75580 0.00000 0.00000 ) ( 0.00000 5.75580 0.00000 ) ( 0.00000 0.00000 5.75580 ) Effective charges (d Force / dE) in cartesian axis atom 1 C Ex ( 0.04200 0.00000 0.00000 ) Ey ( 0.00000 0.04200 0.00000 ) Ez ( 0.00000 0.00000 0.04200 ) atom 2 C Ex ( 0.04200 0.00000 0.00000 ) Ey ( 0.00000 0.04200 0.00000 ) Ez ( 0.00000 0.00000 0.04200 ) Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** omega( 1) = 0.630496 [THz] = 21.031207 [cm-1] omega( 2) = 0.630496 [THz] = 21.031207 [cm-1] omega( 3) = 0.630496 [THz] = 21.031207 [cm-1] omega( 4) = 38.442826 [THz] = 1282.323177 [cm-1] omega( 5) = 38.442826 [THz] = 1282.323177 [cm-1] omega( 6) = 38.442826 [THz] = 1282.323177 [cm-1] ************************************************************************** Mode symmetry, T_d (-43m) [T_d (-43m) ] magnetic point group: omega( 1 - 3) = 21.0 [cm-1] --> T_2 G_15 P_4 I+R omega( 4 - 6) = 1282.3 [cm-1] --> T_2 G_15 P_4 I+R ************************************************************************** PWSCF : 58.46s CPU Called by init_run: Called by electrons: v_of_rho : 0.01s CPU newd : 0.02s CPU Called by c_bands: init_us_2 : 0.05s CPU ( 440 calls, 0.000 s avg) Called by *egterg: s_psi : 1.88s CPU ( 25636 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.96s CPU ( 12338 calls, 0.000 s avg) General routines calbec : 2.20s CPU ( 30276 calls, 0.000 s avg) cft3s : 32.57s CPU ( 408980 calls, 0.000 s avg) interpolate : 0.01s CPU ( 4 calls, 0.001 s avg) davcio : 0.03s CPU ( 4442 calls, 0.000 s avg) Parallel routines PHONON : 0m59.47s CPU time, 1m 5.13s wall time INITIALIZATION: phq_setup : 0.04s CPU phq_init : 0.86s CPU phq_init : 0.86s CPU init_vloc : 0.00s CPU init_us_1 : 0.44s CPU newd : 0.02s CPU dvanqq : 0.18s CPU drho : 0.53s CPU cmpt_qdipol : 0.00s CPU DIELECTRIC CONSTANT AND EFFECTIVE CHARGES: solve_e : 19.16s CPU dielec : 0.00s CPU zstar_eu : 1.59s CPU DYNAMICAL MATRIX: dynmat0 : 0.06s CPU phqscf : 36.74s CPU dynmatrix : 0.00s CPU phqscf : 36.74s CPU solve_linter : 36.67s CPU ( 2 calls, 18.333 s avg) drhodv : 0.06s CPU ( 2 calls, 0.029 s avg) dynmat0 : 0.06s CPU dynmat_us : 0.05s CPU d2ionq : 0.00s CPU dynmat_us : 0.05s CPU addusdynmat : 0.00s CPU phqscf : 36.74s CPU solve_linter : 36.67s CPU ( 2 calls, 18.333 s avg) solve_linter : 36.67s CPU ( 2 calls, 18.333 s avg) dvqpsi_us : 0.84s CPU ( 240 calls, 0.003 s avg) ortho : 0.26s CPU ( 900 calls, 0.000 s avg) cgsolve : 43.82s CPU ( 900 calls, 0.049 s avg) incdrhoscf : 2.94s CPU ( 900 calls, 0.003 s avg) addusddens : 0.55s CPU ( 12 calls, 0.046 s avg) vpsifft : 1.48s CPU ( 480 calls, 0.003 s avg) dv_of_drho : 0.32s CPU ( 45 calls, 0.007 s avg) mix_pot : 0.30s CPU ( 14 calls, 0.022 s avg) psymdvscf : 0.58s CPU ( 10 calls, 0.058 s avg) newdq : 0.77s CPU ( 14 calls, 0.055 s avg) adddvscf : 0.07s CPU ( 660 calls, 0.000 s avg) drhodvus : 0.02s CPU ( 2 calls, 0.009 s avg) dvqpsi_us : 0.84s CPU ( 240 calls, 0.003 s avg) dvqpsi_us_on : 0.12s CPU ( 240 calls, 0.001 s avg) cgsolve : 43.82s CPU ( 900 calls, 0.049 s avg) ch_psi : 43.12s CPU ( 12338 calls, 0.003 s avg) ch_psi : 43.12s CPU ( 12338 calls, 0.003 s avg) h_psiq : 39.50s CPU ( 12338 calls, 0.003 s avg) last : 3.46s CPU ( 12338 calls, 0.000 s avg) h_psiq : 39.50s CPU ( 12338 calls, 0.003 s avg) firstfft : 17.49s CPU ( 86902 calls, 0.000 s avg) secondfft : 16.05s CPU ( 86902 calls, 0.000 s avg) add_vuspsi : 0.96s CPU ( 12338 calls, 0.000 s avg) incdrhoscf : 2.94s CPU ( 900 calls, 0.003 s avg) drhodvus : 0.02s CPU ( 2 calls, 0.009 s avg) General routines calbec : 2.20s CPU ( 30276 calls, 0.000 s avg) cft3s : 32.57s CPU ( 408980 calls, 0.000 s avg) cinterpolate : 0.53s CPU ( 372 calls, 0.001 s avg) davcio : 0.03s CPU ( 4442 calls, 0.000 s avg) write_rec : 0.07s CPU ( 16 calls, 0.005 s avg) PHonon/examples/example10/reference/c.scf.out0000644000700200004540000005554012053145632020365 0ustar marsamoscm Program PWSCF v.4.1a starts ... Today is 10Jul2009 at 17:10:20 Parallel version (MPI) Number of processors in use: 1 For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW Current dimensions of program pwscf are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Waiting for input... file C.pz-rrkjus.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: Too few procs for parallel algorithm we need at least 4 procs per pool a serial algorithm will be used warning: symmetry operation # 5 not allowed. fractional translation: 0.2500000 0.2500000 0.2500000 in crystal coordinates warning: symmetry operation # 6 not allowed. fractional translation: 0.2500000 0.2500000 0.2500000 in crystal coordinates warning: symmetry operation # 7 not allowed. fractional translation: 0.2500000 0.2500000 0.2500000 in crystal coordinates warning: symmetry operation # 8 not allowed. fractional translation: 0.2500000 0.2500000 0.2500000 in crystal coordinates warning: symmetry operation # 9 not allowed. fractional translation: 0.2500000 0.2500000 0.2500000 in crystal coordinates warning: symmetry operation # 10 not allowed. fractional translation: 0.2500000 0.2500000 0.2500000 in crystal coordinates warning: symmetry operation # 11 not allowed. fractional translation: 0.2500000 0.2500000 0.2500000 in crystal coordinates warning: symmetry operation # 12 not allowed. fractional translation: 0.2500000 0.2500000 0.2500000 in crystal coordinates warning: symmetry operation # 13 not allowed. fractional translation: 0.2500000 0.2500000 0.2500000 in crystal coordinates warning: symmetry operation # 14 not allowed. fractional translation: 0.2500000 0.2500000 0.2500000 in crystal coordinates warning: symmetry operation # 15 not allowed. fractional translation: 0.2500000 0.2500000 0.2500000 in crystal coordinates warning: symmetry operation # 16 not allowed. fractional translation: 0.2500000 0.2500000 0.2500000 in crystal coordinates warning: symmetry operation # 25 not allowed. fractional translation: 0.2500000 0.2500000 0.2500000 in crystal coordinates warning: symmetry operation # 26 not allowed. fractional translation: 0.2500000 0.2500000 0.2500000 in crystal coordinates warning: symmetry operation # 27 not allowed. fractional translation: 0.2500000 0.2500000 0.2500000 in crystal coordinates warning: symmetry operation # 28 not allowed. fractional translation: 0.2500000 0.2500000 0.2500000 in crystal coordinates warning: symmetry operation # 41 not allowed. fractional translation: 0.2500000 0.2500000 0.2500000 in crystal coordinates warning: symmetry operation # 42 not allowed. fractional translation: 0.2500000 0.2500000 0.2500000 in crystal coordinates warning: symmetry operation # 43 not allowed. fractional translation: 0.2500000 0.2500000 0.2500000 in crystal coordinates warning: symmetry operation # 44 not allowed. fractional translation: 0.2500000 0.2500000 0.2500000 in crystal coordinates warning: symmetry operation # 45 not allowed. fractional translation: 0.2500000 0.2500000 0.2500000 in crystal coordinates warning: symmetry operation # 46 not allowed. fractional translation: 0.2500000 0.2500000 0.2500000 in crystal coordinates warning: symmetry operation # 47 not allowed. fractional translation: 0.2500000 0.2500000 0.2500000 in crystal coordinates warning: symmetry operation # 48 not allowed. fractional translation: 0.2500000 0.2500000 0.2500000 in crystal coordinates Planes per process (thick) : nr3 = 27 npp = 27 ncplane = 729 Planes per process (smooth): nr3s= 15 npps= 15 ncplanes= 225 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 27 475 6735 15 163 1459 61 331 Generating pointlists ... new r_m : 0.1786 bravais-lattice index = 2 lattice parameter (a_0) = 6.7400 a.u. unit-cell volume = 76.5455 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 8.00 number of Kohn-Sham states= 8 kinetic-energy cutoff = 27.0000 Ry charge density cutoff = 300.0000 Ry convergence threshold = 1.0E-09 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC (1100) Noncollinear calculation without spin-orbit celldm(1)= 6.740000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for C read from file C.pz-rrkjus.UPF Pseudo is Ultrasoft, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1425 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential C 4.00 12.01070 C ( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 20 cart. coord. in units 2pi/a_0 k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0156250 k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0468750 k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0468750 k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0468750 k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0468750 k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0937500 k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0937500 k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0468750 k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0156250 k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0468750 k( 11) = ( 0.1250000 -0.1250000 -0.1250000), wk = 0.0156250 k( 12) = ( 0.3750000 -0.3750000 0.1250000), wk = 0.0468750 k( 13) = ( -0.3750000 0.3750000 -0.6250000), wk = 0.0468750 k( 14) = ( -0.1250000 0.1250000 -0.3750000), wk = 0.0468750 k( 15) = ( 0.1250000 -0.6250000 -0.1250000), wk = 0.0468750 k( 16) = ( -0.6250000 0.1250000 -0.8750000), wk = 0.0937500 k( 17) = ( -0.3750000 -0.1250000 -0.6250000), wk = 0.0937500 k( 18) = ( 0.1250000 0.8750000 -0.1250000), wk = 0.0468750 k( 19) = ( 0.3750000 -0.3750000 -0.3750000), wk = 0.0156250 k( 20) = ( -0.3750000 0.3750000 -1.1250000), wk = 0.0468750 G cutoff = 345.2084 ( 6735 G-vectors) FFT grid: ( 27, 27, 27) G cutoff = 124.2750 ( 1459 G-vectors) smooth grid: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 372, 8) NL pseudopotentials 0.05 Mb ( 186, 16) Each V/rho on FFT grid 0.30 Mb ( 19683) Each G-vector array 0.05 Mb ( 6735) G-vector shells 0.00 Mb ( 118) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.18 Mb ( 372, 32) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.00 Mb ( 16, 2, 8) Arrays for rho mixing 2.40 Mb ( 19683, 8) Initial potential from superposition of free atoms starting charge 7.99992, renormalised to 8.00000 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 1.870572 magnetization : 0.000000 0.000000 0.000000 magnetization/charge: 0.000000 0.000000 0.000000 polar coord.: r, theta, phi [deg] : 0.000000 360.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.2500 0.2500 0.2500 charge : 1.872300 magnetization : 0.000000 0.000000 0.000000 magnetization/charge: 0.000000 0.000000 0.000000 polar coord.: r, theta, phi [deg] : 0.000000 360.000000 360.000000 ============================================================================== Starting wfc are 16 atomic wfcs total cpu time spent up to now is 0.85 secs per-process dynamical memory: 12.5 Mb Self-consistent Calculation iteration # 1 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 2.016941 magnetization : 0.000000 0.000000 0.000000 magnetization/charge: 0.000000 0.000000 0.000000 polar coord.: r, theta, phi [deg] : 0.000000 360.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.2500 0.2500 0.2500 charge : 2.019183 magnetization : 0.000000 0.000000 0.000000 magnetization/charge: 0.000000 0.000000 0.000000 polar coord.: r, theta, phi [deg] : 0.000000 360.000000 360.000000 ============================================================================== total cpu time spent up to now is 1.27 secs total energy = -22.83950851 Ry Harris-Foulkes estimate = -22.90639018 Ry estimated scf accuracy < 0.12529335 Ry total magnetization = 0.00 0.00 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 2 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 2.0 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 2.022282 magnetization : 0.000000 0.000000 0.000000 magnetization/charge: 0.000000 0.000000 0.000000 polar coord.: r, theta, phi [deg] : 0.000000 360.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.2500 0.2500 0.2500 charge : 2.024655 magnetization : 0.000000 0.000000 0.000000 magnetization/charge: 0.000000 0.000000 0.000000 polar coord.: r, theta, phi [deg] : 0.000000 360.000000 360.000000 ============================================================================== total cpu time spent up to now is 1.65 secs total energy = -22.85150091 Ry Harris-Foulkes estimate = -22.85225544 Ry estimated scf accuracy < 0.00234137 Ry total magnetization = 0.00 0.00 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 3 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-05, avg # of iterations = 3.0 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 2.014967 magnetization : 0.000000 0.000000 0.000000 magnetization/charge: 0.000000 0.000000 0.000000 polar coord.: r, theta, phi [deg] : 0.000000 360.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.2500 0.2500 0.2500 charge : 2.017342 magnetization : 0.000000 0.000000 0.000000 magnetization/charge: 0.000000 0.000000 0.000000 polar coord.: r, theta, phi [deg] : 0.000000 360.000000 360.000000 ============================================================================== total cpu time spent up to now is 2.13 secs total energy = -22.85265307 Ry Harris-Foulkes estimate = -22.85267278 Ry estimated scf accuracy < 0.00006706 Ry total magnetization = 0.00 0.00 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 4 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.38E-07, avg # of iterations = 3.0 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 2.015512 magnetization : 0.000000 0.000000 0.000000 magnetization/charge: 0.000000 0.000000 0.000000 polar coord.: r, theta, phi [deg] : 0.000000 360.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.2500 0.2500 0.2500 charge : 2.017893 magnetization : 0.000000 0.000000 0.000000 magnetization/charge: 0.000000 0.000000 0.000000 polar coord.: r, theta, phi [deg] : 0.000000 360.000000 360.000000 ============================================================================== total cpu time spent up to now is 2.60 secs total energy = -22.85267877 Ry Harris-Foulkes estimate = -22.85268061 Ry estimated scf accuracy < 0.00000444 Ry total magnetization = 0.00 0.00 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 5 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.55E-08, avg # of iterations = 2.5 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 2.015351 magnetization : 0.000000 0.000000 0.000000 magnetization/charge: 0.000000 0.000000 0.000000 polar coord.: r, theta, phi [deg] : 0.000000 360.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.2500 0.2500 0.2500 charge : 2.017731 magnetization : 0.000000 0.000000 0.000000 magnetization/charge: 0.000000 0.000000 0.000000 polar coord.: r, theta, phi [deg] : 0.000000 360.000000 360.000000 ============================================================================== total cpu time spent up to now is 3.05 secs total energy = -22.85267986 Ry Harris-Foulkes estimate = -22.85267991 Ry estimated scf accuracy < 0.00000009 Ry total magnetization = 0.00 0.00 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 6 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-09, avg # of iterations = 3.5 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 2.015367 magnetization : 0.000000 0.000000 0.000000 magnetization/charge: 0.000000 0.000000 0.000000 polar coord.: r, theta, phi [deg] : 0.000000 360.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.2500 0.2500 0.2500 charge : 2.017748 magnetization : 0.000000 0.000000 0.000000 magnetization/charge: 0.000000 0.000000 0.000000 polar coord.: r, theta, phi [deg] : 0.000000 360.000000 360.000000 ============================================================================== total cpu time spent up to now is 3.54 secs End of self-consistent calculation k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev): -7.7828 -7.7828 10.6911 10.6911 12.4235 12.4235 12.4235 12.4235 k =-0.3750 0.3750-0.1250 ( 181 PWs) bands (ev): -5.5206 -5.5206 5.3914 5.3914 8.7412 8.7412 11.2472 11.2472 k = 0.3750-0.3750 0.6250 ( 180 PWs) bands (ev): -2.4639 -2.4639 0.5847 0.5847 8.9663 8.9663 9.5632 9.5632 k = 0.1250-0.1250 0.3750 ( 177 PWs) bands (ev): -6.6422 -6.6422 8.0491 8.0491 10.2075 10.2075 11.0838 11.0838 k =-0.1250 0.6250 0.1250 ( 184 PWs) bands (ev): -4.4059 -4.4059 5.6715 5.6715 7.8968 7.8968 8.2340 8.2340 k = 0.6250-0.1250 0.8750 ( 186 PWs) bands (ev): -0.4376 -0.4376 2.0553 2.0553 4.6831 4.6831 6.7283 6.7283 k = 0.3750 0.1250 0.6250 ( 183 PWs) bands (ev): -3.3481 -3.3481 3.3282 3.3282 6.8465 6.8465 9.0099 9.0099 k =-0.1250-0.8750 0.1250 ( 186 PWs) bands (ev): -1.2049 -1.2049 2.5836 2.5836 5.7347 5.7347 7.1640 7.1640 k =-0.3750 0.3750 0.3750 ( 177 PWs) bands (ev): -4.4320 -4.4320 2.4870 2.4870 10.5597 10.5597 10.5597 10.5597 k = 0.3750-0.3750 1.1250 ( 181 PWs) bands (ev): -1.4667 -1.4667 1.5720 1.5720 5.3844 5.3844 8.8836 8.8836 k = 0.1250-0.1250-0.1250 ( 172 PWs) bands (ev): -7.7828 -7.7828 10.6911 10.6911 12.4235 12.4235 12.4235 12.4235 k = 0.3750-0.3750 0.1250 ( 181 PWs) bands (ev): -5.5206 -5.5206 5.3914 5.3914 8.7412 8.7412 11.2472 11.2472 k =-0.3750 0.3750-0.6250 ( 180 PWs) bands (ev): -2.4639 -2.4639 0.5847 0.5847 8.9663 8.9663 9.5632 9.5632 k =-0.1250 0.1250-0.3750 ( 177 PWs) bands (ev): -6.6422 -6.6422 8.0491 8.0491 10.2075 10.2075 11.0838 11.0838 k = 0.1250-0.6250-0.1250 ( 184 PWs) bands (ev): -4.4059 -4.4059 5.6715 5.6715 7.8968 7.8968 8.2340 8.2340 k =-0.6250 0.1250-0.8750 ( 186 PWs) bands (ev): -0.4376 -0.4376 2.0553 2.0553 4.6831 4.6831 6.7283 6.7283 k =-0.3750-0.1250-0.6250 ( 183 PWs) bands (ev): -3.3481 -3.3481 3.3282 3.3282 6.8465 6.8465 9.0099 9.0099 k = 0.1250 0.8750-0.1250 ( 186 PWs) bands (ev): -1.2049 -1.2049 2.5836 2.5836 5.7347 5.7347 7.1640 7.1640 k = 0.3750-0.3750-0.3750 ( 177 PWs) bands (ev): -4.4320 -4.4320 2.4870 2.4870 10.5597 10.5597 10.5597 10.5597 k =-0.3750 0.3750-1.1250 ( 181 PWs) bands (ev): -1.4667 -1.4667 1.5720 1.5720 5.3844 5.3844 8.8836 8.8836 ! total energy = -22.85267993 Ry Harris-Foulkes estimate = -22.85267993 Ry estimated scf accuracy < 4.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 7.88010899 Ry hartree contribution = 1.91301378 Ry xc contribution = -7.07050041 Ry ewald contribution = -25.57530229 Ry total magnetization = 0.00 0.00 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 6 iterations Writing output data file C.save PWSCF : 3.67s CPU time, 3.89s wall time init_run : 0.79s CPU electrons : 2.69s CPU Called by init_run: wfcinit : 0.15s CPU potinit : 0.03s CPU Called by electrons: c_bands : 1.74s CPU ( 6 calls, 0.291 s avg) sum_band : 0.58s CPU ( 6 calls, 0.096 s avg) v_of_rho : 0.08s CPU ( 7 calls, 0.012 s avg) newd : 0.14s CPU ( 7 calls, 0.020 s avg) mix_rho : 0.05s CPU ( 6 calls, 0.009 s avg) Called by c_bands: init_us_2 : 0.03s CPU ( 260 calls, 0.000 s avg) cegterg : 1.68s CPU ( 120 calls, 0.014 s avg) Called by *egterg: h_psi : 1.47s CPU ( 460 calls, 0.003 s avg) s_psi : 0.03s CPU ( 460 calls, 0.000 s avg) g_psi : 0.05s CPU ( 320 calls, 0.000 s avg) cdiaghg : 0.11s CPU ( 440 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.04s CPU ( 460 calls, 0.000 s avg) General routines calbec : 0.05s CPU ( 580 calls, 0.000 s avg) cft3s : 1.42s CPU ( 15484 calls, 0.000 s avg) interpolate : 0.08s CPU ( 52 calls, 0.002 s avg) davcio : 0.00s CPU ( 380 calls, 0.000 s avg) Parallel routines PHonon/examples/example10/run_example0000755000700200004540000001477512053145632017154 0ustar marsamoscm#!/bin/sh # run from directory where this script is cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname EXAMPLE_DIR=`pwd` # check whether echo has the -e option if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi $ECHO $ECHO "$EXAMPLE_DIR : starting" $ECHO $ECHO "This example tests the Born effective charges and dielectric constant" $ECHO "together with the noncollinear or the spin-orbit part of the code" $ECHO "The collinear version for insulators with fixed total " $ECHO "magnetization is also tested." # set the needed environment variables . ../../../environment_variables # required executables and pseudopotentials BIN_LIST="pw.x ph.x " PSEUDO_LIST="Si.rel-pbe-rrkj.UPF C.pz-rrkjus.UPF O.pbe-rrkjus.UPF" $ECHO $ECHO " executables directory: $BIN_DIR" $ECHO " pseudo directory: $PSEUDO_DIR" $ECHO " temporary directory: $TMP_DIR" $ECHO $ECHO " checking that needed directories and files exist...\c" # check for directories for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do if test ! -d $DIR ; then $ECHO $ECHO "ERROR: $DIR not existent or not a directory" $ECHO "Aborting" exit 1 fi done for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do if test ! -d $DIR ; then mkdir $DIR fi done cd $EXAMPLE_DIR/results # check for executables for FILE in $BIN_LIST ; do if test ! -x $BIN_DIR/$FILE ; then $ECHO $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable" $ECHO "Aborting" exit 1 fi done # check for pseudopotentials for FILE in $PSEUDO_LIST ; do if test ! -r $PSEUDO_DIR/$FILE ; then $ECHO $ECHO "Downloading $FILE to $PSEUDO_DIR...\c" $WGET $PSEUDO_DIR/$FILE $NETWORK_PSEUDO/$FILE 2> /dev/null fi if test $? != 0; then $ECHO $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable" $ECHO "Aborting" exit 1 fi done $ECHO " done" # how to run executables PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX" PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX" $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO " running ph.x as: $PH_COMMAND" $ECHO # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/* $ECHO " done" # # self-consistent calculation. This example demonstrates the use of spin-orbit # together with gga-pbe. Dielectric constant and effective charges # cat > si.scf.in << EOF &control calculation='scf', restart_mode='from_scratch', prefix='Si_pbe', pseudo_dir = '$PSEUDO_DIR', outdir='$TMP_DIR' / &system ibrav = 2, celldm(1) =10.35, nat= 2, ntyp= 1, ecutwfc = 20.0 noncolin=.true., lspinorb=.true., / &electrons mixing_beta = 0.7 conv_thr = 1.0d-10 / ATOMIC_SPECIES Si 28.0855 Si.rel-pbe-rrkj.UPF ATOMIC_POSITIONS Si 0.00 0.00 0.00 Si 0.25 0.25 0.25 K_POINTS AUTOMATIC 2 2 2 1 1 1 EOF $ECHO " running pw.x for Si with gga-pbe and spin-orbit coupling...\c" $PW_COMMAND < si.scf.in > si.scf.out check_failure $? $ECHO " done" cat > si.phG.in << EOF phonons of Si at Gamma &inputph tr2_ph=1.0d-16, epsil=.true., prefix='Si_pbe', fildyn='Sig.dyn', amass(1)=28.0855, outdir='$TMP_DIR/' / 0.0 0.0 0.0 EOF $ECHO " running ph.x at Gamma for Si with gga-pbe and spin-orbit coupling...\c" $PH_COMMAND < si.phG.in > si.phG.out check_failure $? $ECHO " done" # self-consistent calculation. This example demonstrates the use of # the noncollinear dielectric constants and effective charges. # For diamond these quantities are calculated in example02. The same # calculation is repeated here after setting noncolin=.true. # cat > c.scf.in << EOF &control calculation='scf', restart_mode='from_scratch', prefix='C', pseudo_dir = '$PSEUDO_DIR', outdir='$TMP_DIR' / &system ibrav = 2, celldm(1) =6.74, nat= 2, ntyp= 1, noncolin=.true., ecutwfc = 27.0 ecutrho = 300.0 / &electrons mixing_beta = 0.7 conv_thr = 1.0d-9 / ATOMIC_SPECIES C 12.0107 C.pz-rrkjus.UPF ATOMIC_POSITIONS C 0.00 0.00 0.00 C 0.25 0.25 0.25 K_POINTS AUTOMATIC 4 4 4 1 1 1 EOF $ECHO " running pw.x for C with noncolin=.true....\c" $PW_COMMAND < c.scf.in > c.scf.out check_failure $? $ECHO " done" cat > c.phG.in << EOF phonons of C at Gamma &inputph tr2_ph=1.0d-14, epsil=.true., prefix='C', outdir='$TMP_DIR' / 0.0 0.0 0.0 EOF $ECHO " running ph.x at Gamma for C with noncolin=.true....\c" $PH_COMMAND < c.phG.in > c.phG.out check_failure $? $ECHO " done" cat > o2.scf.in << EOF o2 o2 molecule in a cubic box &control calculation = 'relax', prefix='o2_mol', tprnfor = .true., pseudo_dir='$PSEUDO_DIR', outdir='$TMP_DIR' / &system ibrav= 1, celldm(1) =10.0, nat=2, ntyp= 1, ecutwfc =45, ecutrho =500, nspin=2 starting_magnetization=0.5, tot_magnetization=2.0 / &electrons mixing_beta = 0.5, conv_thr = 1.0d-10 / &ions / ATOMIC_SPECIES O 0.0 O.pbe-rrkjus.UPF ATOMIC_POSITIONS BOHR O -1.156 0.000000000 0.000000000 O 1.156 0.000000000 0.000000000 K_POINTS AUTOMATIC 1 1 1 0 0 0 EOF $ECHO " running pw.x at Gamma for O2 with LSDA and constrained magnetization...\c" $PW_COMMAND < o2.scf.in > o2.scf.out check_failure $? $ECHO " done" cat > o2.phG.in << EOF phonons of O2 at Gamma &inputph tr2_ph=1.0d-15, epsil=.true., zue=.true., prefix='o2_mol', outdir='$TMP_DIR' / 0.0 0.0 0.0 EOF $ECHO " running ph.x at Gamma for O2 with LSDA and constrained magnetization...\c" $PH_COMMAND < o2.phG.in > o2.phG.out check_failure $? $ECHO " done" cat > o2_nc.scf.in << EOF o2 o2 molecule in a cubic box &control calculation = 'relax', prefix='o2_nc_mol', tprnfor = .true., pseudo_dir='$PSEUDO_DIR', outdir='$TMP_DIR' / &system ibrav= 1, celldm(1) =10.0, nat=2, ntyp= 1, ecutwfc =45, ecutrho =500, nspin=4 starting_magnetization=0.5, / &electrons mixing_beta = 0.5, conv_thr = 1.0d-10 / &ions / ATOMIC_SPECIES O 0.0 O.pbe-rrkjus.UPF ATOMIC_POSITIONS BOHR O 0.0 0.0 -1.156 O 0.0 0.0 1.156 K_POINTS AUTOMATIC 1 1 1 0 0 0 EOF $ECHO " running pw.x at Gamma for O2 with noncolin=.true....\c" $PW_COMMAND < o2_nc.scf.in > o2_nc.scf.out check_failure $? $ECHO " done" cat > o2_nc.phG.in << EOF phonons of O2 at Gamma &inputph tr2_ph=1.0d-15, epsil=.true., zue=.true., prefix='o2_nc_mol', outdir='$TMP_DIR' / 0.0 0.0 0.0 EOF $ECHO " running ph.x at Gamma for O2 with noncolin=.true....\c" $PH_COMMAND < o2_nc.phG.in > o2_nc.phG.out check_failure $? $ECHO " done" $ECHO $ECHO "$EXAMPLE_DIR: done" PHonon/examples/example10/run_xml_example0000755000700200004540000001535612053145632020030 0ustar marsamoscm#!/bin/sh # run from directory where this script is cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname EXAMPLE_DIR=`pwd` # check whether echo has the -e option if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi $ECHO $ECHO "$EXAMPLE_DIR : starting" $ECHO $ECHO "This example tests effective charges and dielectric constant" $ECHO "together with the noncollinear or the spin-orbit part of the code" # set the needed environment variables . ../../../environment_variables # required executables and pseudopotentials BIN_LIST="pw.x ph.x " PSEUDO_LIST="Si.rel-pbe-rrkj.UPF C.pz-rrkjus.UPF" $ECHO $ECHO " executables directory: $BIN_DIR" $ECHO " pseudo directory: $PSEUDO_DIR" $ECHO " temporary directory: $TMP_DIR" $ECHO $ECHO " checking that needed directories and files exist...\c" # check for directories for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do if test ! -d $DIR ; then $ECHO $ECHO "ERROR: $DIR not existent or not a directory" $ECHO "Aborting" exit 1 fi done for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do if test ! -d $DIR ; then mkdir $DIR fi done cd $EXAMPLE_DIR/results # check for executables for FILE in $BIN_LIST ; do if test ! -x $BIN_DIR/$FILE ; then $ECHO $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable" $ECHO "Aborting" exit 1 fi done # check for pseudopotentials for FILE in $PSEUDO_LIST ; do if test ! -r $PSEUDO_DIR/$FILE ; then $ECHO $ECHO "Downloading $FILE to $PSEUDO_DIR...\c" $WGET $PSEUDO_DIR/$FILE \ http://www.quantum-espresso.org/pseudo/1.3/UPF/$FILE 2> /dev/null fi if test $? != 0; then $ECHO $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable" $ECHO "Aborting" exit 1 fi done $ECHO " done" # how to run executables PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX" PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX" $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO " running ph.x as: $PH_COMMAND" $ECHO # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/* $ECHO " done" # # self-consistent calculation. This example demonstrates the use of spin-orbit # together with gga-pbe. Dielectric constant and effective charges # cat > si.scf.xml << EOF 0.0 0.0 0.0 0.0 0.0 28.0855 Si.rel-pbe-rrkj.UPF 0.00 0.00 0.00 0.25 0.25 0.25 from_scratch $PSEUDO_DIR/ $TMP_DIR 20.0 0.7 1.0d-10 true true 2 2 2 1 1 1 EOF $ECHO " running pw.x for Si with gga-pbe and spin-orbit coupling...\c" $PW_COMMAND < si.scf.xml > si.scf.out check_failure $? $ECHO " done" cat > si.phG.in << EOF phonons of Si at Gamma &inputph tr2_ph=1.0d-16, epsil=.true., prefix='Si_pbe', fildyn='Sig.dyn', amass(1)=28.0855, outdir='$TMP_DIR/' / 0.0 0.0 0.0 EOF $ECHO " running ph.x at Gamma for Si with gga-pbe and spin-orbit coupling...\c" $PH_COMMAND < si.phG.in > si.phG.out check_failure $? $ECHO " done" # self-consistent calculation. This example demonstrates the use of # the noncollinear dielectric constants and effective charges. # For diamond these quantities are calculated in example02. The same # calculation is repeated here after setting noncolin=.true. # cat > c.scf.xml << EOF 0.0 0.0 0.0 0.0 0.0 12.0107 C.pz-rrkjus.UPF 0.00 0.00 0.00 0.25 0.25 0.25 from_scratch $PSEUDO_DIR/ $TMP_DIR/ 27.0 300.0 1.0d-9 0.7 true 4 4 4 1 1 1 EOF $ECHO " running pw.x for C with noncolin=.true....\c" $PW_COMMAND < c.scf.xml > c.scf.out check_failure $? $ECHO " done" cat > c.phG.in << EOF phonons of C at Gamma &inputph tr2_ph=1.0d-14, epsil=.true., prefix='C', outdir='$TMP_DIR' / 0.0 0.0 0.0 EOF $ECHO " running ph.x at Gamma for C with noncolin=.true....\c" $PH_COMMAND < c.phG.in > c.phG.out check_failure $? $ECHO " done" $ECHO $ECHO "$EXAMPLE_DIR: done" PHonon/examples/example10/README0000644000700200004540000000246312053145632015556 0ustar marsamoscmThis example tests pw.x and ph.x for the effective charges and dielectric constants with the noncollinear or the spin-orbit part of the code. The collinear version for insulators with fixed total magnetization is also tested. The calculation proceeds as follows: 1) make a self-consistent calculation for Si (input=si.scf.in, output=si.scf.out). 2) make a phonon calculation at the Gamma point (input=si.phG.in, output=si.phG.out). 3) make a self-consistent calculation for C (input=c.scf.in, output=c.scf.out). 4) make a phonon calculation at the Gamma point (input=c.phG.in, output=c.phG.out). 5) make a self-consistent calculation for O2 molecule treated as an insulator with LSDA and the total magnetization per cell constrained to 2. (input=o2.scf.in, output=o2.scf.out) 6) make a phonon calculation at the Gamma point and calculate the dielectric constant, Born effective charges in two ways and the vibrational modes (input=o2.phG.in, output=o2.phG.out). 7) make a self-consistent calculation for the O2 molecule treated as an insulator with noncollinear magnetization. (input=o2_nc.scf.in, output=o2_nc.scf.out) 8) make a self-consistent calculation for the O2 molecule treated as an insulator with noncollinear magnetization. (input=o2_nc.phG.in, output=o2_nc.phG.out) PHonon/examples/GRID_example/0000755000700200004540000000000012053440301015324 5ustar marsamoscmPHonon/examples/GRID_example/reference/0000755000700200004540000000000012053440303017264 5ustar marsamoscmPHonon/examples/GRID_example/reference/output.6.20000644000700200004540000004675412053145633021103 0ustar marsamoscm Program PHONON v.4.2CVS starts on 13Nov2009 at 16:36:57 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 6 to 6: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.5000000 0.0000000 0.5000000 RECOVER from restart file failed: file not found Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 537 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 40 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 2) = ( 0.7500000 0.2500000 0.7500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 4) = ( 0.7500000 0.2500000 1.2500000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0000000 k( 7) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 8) = ( 0.7500000 -0.2500000 0.2500000), wk = 0.0000000 k( 9) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0625000 k( 10) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 11) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 12) = ( 0.7500000 0.2500000 0.2500000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 14) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0000000 k( 15) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 16) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0000000 k( 17) = ( 0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 18) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 19) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0625000 k( 20) = ( 0.7500000 0.7500000 0.7500000), wk = 0.0000000 k( 21) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0625000 k( 22) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0000000 k( 23) = ( 0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 24) = ( 0.7500000 -0.7500000 0.2500000), wk = 0.0000000 k( 25) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 26) = ( 1.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 27) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 28) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 29) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 30) = ( 0.7500000 0.2500000 -0.2500000), wk = 0.0000000 k( 31) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 32) = ( 0.7500000 -0.2500000 1.2500000), wk = 0.0000000 k( 33) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 34) = ( 0.2500000 0.2500000 1.2500000), wk = 0.0000000 k( 35) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 36) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0000000 k( 37) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0625000 k( 38) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 39) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0625000 k( 40) = ( 0.7500000 -0.7500000 0.7500000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/6.2/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.08 secs per-process dynamical memory: 4.0 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 10.3 total cpu time spent up to now is 1.51 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500 0.2500 1.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500-0.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500 0.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500-0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500 0.7500 0.7500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.2500 0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.2500-0.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500 0.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.2500 1.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500 1.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.7500 0.7500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 Writing output data file alas.save Modes are read from file bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.5000000 0.0000000 0.5000000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A' Done Representation 2 1 modes -A'' To be done Representation 3 1 modes -A'' Not done in this run Representation 4 1 modes -A' Not done in this run Representation 5 1 modes -A' Not done in this run Representation 6 1 modes -A' Not done in this run Compute atoms: 1, Alpha used in Ewald sum = 0.7000 PHONON : 2.11s CPU time, 2.21s wall time Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 2.5 secs av.it.: 5.6 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.252E-04 iter # 2 total cpu time : 3.0 secs av.it.: 8.7 thresh= 0.502E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.913E-04 iter # 3 total cpu time : 3.5 secs av.it.: 7.5 thresh= 0.956E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.156E-06 iter # 4 total cpu time : 4.0 secs av.it.: 8.6 thresh= 0.395E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.228E-08 iter # 5 total cpu time : 4.5 secs av.it.: 8.6 thresh= 0.477E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.156E-09 iter # 6 total cpu time : 5.1 secs av.it.: 8.6 thresh= 0.125E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.221E-10 iter # 7 total cpu time : 5.6 secs av.it.: 8.6 thresh= 0.471E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.162E-11 iter # 8 total cpu time : 6.1 secs av.it.: 8.3 thresh= 0.127E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.277E-11 iter # 9 total cpu time : 6.5 secs av.it.: 7.5 thresh= 0.166E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.101E-12 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 3 is not done init_run : 0.08s CPU electrons : 1.44s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.00s CPU Called by electrons: c_bands : 1.43s CPU v_of_rho : 0.00s CPU ( 2 calls, 0.002 s avg) Called by c_bands: init_us_2 : 0.05s CPU ( 280 calls, 0.000 s avg) cegterg : 1.10s CPU ( 40 calls, 0.027 s avg) Called by *egterg: h_psi : 1.25s CPU ( 492 calls, 0.003 s avg) g_psi : 0.02s CPU ( 412 calls, 0.000 s avg) cdiaghg : 0.05s CPU ( 452 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.05s CPU ( 2157 calls, 0.000 s avg) General routines calbec : 0.11s CPU ( 4102 calls, 0.000 s avg) cft3s : 4.85s CPU ( 19184 calls, 0.000 s avg) davcio : 0.00s CPU ( 1074 calls, 0.000 s avg) Parallel routines PHONON : 6.57s CPU time, 6.74s wall time INITIALIZATION: phq_setup : 0.01s CPU phq_init : 0.05s CPU phq_init : 0.05s CPU init_vloc : 0.00s CPU ( 2 calls, 0.001 s avg) init_us_1 : 0.06s CPU ( 2 calls, 0.029 s avg) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU phqscf : 4.46s CPU dynmatrix : 0.00s CPU phqscf : 4.46s CPU solve_linter : 4.44s CPU drhodv : 0.01s CPU dynmat0 : 0.01s CPU dynmat_us : 0.01s CPU d2ionq : 0.00s CPU dynmat_us : 0.01s CPU phqscf : 4.46s CPU solve_linter : 4.44s CPU solve_linter : 4.44s CPU dvqpsi_us : 0.06s CPU ( 20 calls, 0.003 s avg) ortho : 0.01s CPU ( 180 calls, 0.000 s avg) cgsolve : 3.49s CPU ( 180 calls, 0.019 s avg) incdrhoscf : 0.41s CPU ( 180 calls, 0.002 s avg) vpsifft : 0.35s CPU ( 160 calls, 0.002 s avg) dv_of_drho : 0.01s CPU ( 9 calls, 0.001 s avg) mix_pot : 0.01s CPU ( 9 calls, 0.001 s avg) psymdvscf : 0.01s CPU ( 9 calls, 0.001 s avg) dvqpsi_us : 0.06s CPU ( 20 calls, 0.003 s avg) dvqpsi_us_on : 0.00s CPU ( 20 calls, 0.000 s avg) cgsolve : 3.49s CPU ( 180 calls, 0.019 s avg) ch_psi : 3.46s CPU ( 1665 calls, 0.002 s avg) ch_psi : 3.46s CPU ( 1665 calls, 0.002 s avg) h_psiq : 3.31s CPU ( 1665 calls, 0.002 s avg) last : 0.13s CPU ( 1665 calls, 0.000 s avg) h_psiq : 3.31s CPU ( 1665 calls, 0.002 s avg) firstfft : 1.63s CPU ( 5994 calls, 0.000 s avg) secondfft : 1.46s CPU ( 5994 calls, 0.000 s avg) add_vuspsi : 0.05s CPU ( 2157 calls, 0.000 s avg) incdrhoscf : 0.41s CPU ( 180 calls, 0.002 s avg) General routines calbec : 0.11s CPU ( 4102 calls, 0.000 s avg) cft3s : 4.85s CPU ( 19184 calls, 0.000 s avg) davcio : 0.00s CPU ( 1074 calls, 0.000 s avg) write_rec : 0.06s CPU ( 10 calls, 0.006 s avg) PHonon/examples/GRID_example/reference/output.1.50000644000700200004540000000372612053145633021071 0ustar marsamoscm Program PHONON v.4.2CVS starts on 13Nov2009 at 16:35:29 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 1 to 1: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Exiting... start_irr, 5 > number of representations, 2 Called by init_run: Called by electrons: v_of_rho : 0.00s CPU Called by c_bands: Called by *egterg: Called by h_psi: General routines cft3s : 0.00s CPU ( 3 calls, 0.000 s avg) Parallel routines PHONON : 0.37s CPU time, 0.37s wall time INITIALIZATION: init_vloc : 0.00s CPU init_us_1 : 0.03s CPU DYNAMICAL MATRIX: General routines cft3s : 0.00s CPU ( 3 calls, 0.000 s avg) PHonon/examples/GRID_example/reference/output.5.50000644000700200004540000004626412053145633021101 0ustar marsamoscm Program PHONON v.4.2CVS starts on 13Nov2009 at 16:36:38 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 5 to 5: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.7500000 -0.2500000 0.7500000 RECOVER from restart file failed: file not found Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 97 645 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 40 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 2) = ( 1.0000000 0.0000000 1.0000000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 4) = ( 1.0000000 0.0000000 1.5000000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0000000 k( 7) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 8) = ( 1.0000000 -0.5000000 0.5000000), wk = 0.0000000 k( 9) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0625000 k( 10) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0000000 k( 11) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 12) = ( 1.0000000 0.0000000 0.5000000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 14) = ( 1.0000000 -0.5000000 1.0000000), wk = 0.0000000 k( 15) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 16) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0000000 k( 17) = ( 0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 18) = ( 1.0000000 -0.5000000 0.0000000), wk = 0.0000000 k( 19) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0625000 k( 20) = ( 1.0000000 0.5000000 1.0000000), wk = 0.0000000 k( 21) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0625000 k( 22) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0000000 k( 23) = ( 0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 24) = ( 1.0000000 -1.0000000 0.5000000), wk = 0.0000000 k( 25) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 26) = ( 1.5000000 -0.5000000 0.5000000), wk = 0.0000000 k( 27) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 28) = ( 0.5000000 -0.5000000 0.0000000), wk = 0.0000000 k( 29) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 30) = ( 1.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 31) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 32) = ( 1.0000000 -0.5000000 1.5000000), wk = 0.0000000 k( 33) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 34) = ( 0.5000000 0.0000000 1.5000000), wk = 0.0000000 k( 35) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 36) = ( 0.5000000 0.5000000 1.0000000), wk = 0.0000000 k( 37) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0625000 k( 38) = ( 0.5000000 -1.0000000 0.5000000), wk = 0.0000000 k( 39) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0625000 k( 40) = ( 1.0000000 -1.0000000 1.0000000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 331, 4) NL pseudopotentials 0.04 Mb ( 331, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 331, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/5.5/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.07 secs per-process dynamical memory: 4.0 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 9.9 total cpu time spent up to now is 1.56 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 1.0000 0.0000 1.0000 band energies (ev): -4.8214 -0.4470 2.9275 2.9275 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000 0.0000 1.5000 band energies (ev): -4.7849 -0.0517 1.7950 2.1911 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.5000 0.0000 0.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 1.0000-0.5000 0.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.5000-0.5000 0.5000 band energies (ev): -5.4216 -0.6402 4.3485 4.3485 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 1.0000 0.0000 0.5000 band energies (ev): -4.7849 -0.0517 1.7950 2.1911 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 1.0000-0.5000 1.0000 band energies (ev): -6.1428 1.9398 3.7849 3.7849 k =-0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000 0.0000 0.0000 band energies (ev): -6.1428 1.9398 3.7849 3.7849 k = 0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000-0.5000 0.0000 band energies (ev): -4.7849 -0.0517 1.7950 2.1911 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000 0.5000 1.0000 band energies (ev): -6.1428 1.9398 3.7849 3.7849 k =-0.2500 0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000 0.5000 0.5000 band energies (ev): -5.4216 -0.6402 4.3485 4.3485 k = 0.2500-0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000-1.0000 0.5000 band energies (ev): -6.1428 1.9398 3.7849 3.7849 k = 0.7500-0.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.5000-0.5000 0.5000 band energies (ev): -5.4216 -0.6402 4.3485 4.3485 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000-0.5000 0.0000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k = 0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000 0.0000 0.0000 band energies (ev): -4.8214 -0.4470 2.9275 2.9275 k = 0.2500-0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000-0.5000 1.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k =-0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000 0.0000 1.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k =-0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000 0.5000 1.0000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k =-0.2500-0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000-1.0000 0.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000-1.0000 1.0000 band energies (ev): -6.9795 5.1763 5.1763 5.1763 Writing output data file alas.save Modes are read from file bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.7500000 -0.2500000 0.7500000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A'' Done Representation 2 1 modes -A'' Done Representation 3 1 modes -A' Done Representation 4 1 modes -A' Done Representation 5 1 modes -A' To be done Representation 6 1 modes -A' Not done in this run Compute atoms: 2, Alpha used in Ewald sum = 0.7000 PHONON : 2.15s CPU time, 2.19s wall time Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 2.6 secs av.it.: 6.3 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.154E-03 iter # 2 total cpu time : 3.2 secs av.it.: 8.8 thresh= 0.124E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.333E-03 iter # 3 total cpu time : 3.7 secs av.it.: 7.8 thresh= 0.182E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.112E-05 iter # 4 total cpu time : 4.3 secs av.it.: 8.4 thresh= 0.106E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.640E-08 iter # 5 total cpu time : 4.8 secs av.it.: 8.7 thresh= 0.800E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.559E-09 iter # 6 total cpu time : 5.4 secs av.it.: 8.6 thresh= 0.237E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.126E-10 iter # 7 total cpu time : 5.9 secs av.it.: 8.4 thresh= 0.355E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.288E-12 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 6 is not done init_run : 0.07s CPU electrons : 1.49s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.00s CPU Called by electrons: c_bands : 1.49s CPU v_of_rho : 0.00s CPU ( 2 calls, 0.002 s avg) Called by c_bands: init_us_2 : 0.03s CPU ( 240 calls, 0.000 s avg) cegterg : 1.13s CPU ( 40 calls, 0.028 s avg) Called by *egterg: h_psi : 1.33s CPU ( 477 calls, 0.003 s avg) g_psi : 0.03s CPU ( 397 calls, 0.000 s avg) cdiaghg : 0.04s CPU ( 437 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.04s CPU ( 1793 calls, 0.000 s avg) General routines calbec : 0.11s CPU ( 3389 calls, 0.000 s avg) cft3s : 4.41s CPU ( 16032 calls, 0.000 s avg) davcio : 0.00s CPU ( 850 calls, 0.000 s avg) Parallel routines PHONON : 5.95s CPU time, 6.06s wall time INITIALIZATION: phq_setup : 0.01s CPU phq_init : 0.05s CPU phq_init : 0.05s CPU init_vloc : 0.00s CPU ( 2 calls, 0.001 s avg) init_us_1 : 0.06s CPU ( 2 calls, 0.029 s avg) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU phqscf : 3.80s CPU dynmatrix : 0.00s CPU phqscf : 3.80s CPU solve_linter : 3.78s CPU drhodv : 0.01s CPU dynmat0 : 0.01s CPU dynmat_us : 0.01s CPU d2ionq : 0.00s CPU dynmat_us : 0.01s CPU phqscf : 3.80s CPU solve_linter : 3.78s CPU solve_linter : 3.78s CPU dvqpsi_us : 0.06s CPU ( 20 calls, 0.003 s avg) ortho : 0.00s CPU ( 140 calls, 0.000 s avg) cgsolve : 2.97s CPU ( 140 calls, 0.021 s avg) incdrhoscf : 0.36s CPU ( 140 calls, 0.003 s avg) vpsifft : 0.30s CPU ( 120 calls, 0.002 s avg) dv_of_drho : 0.01s CPU ( 7 calls, 0.001 s avg) mix_pot : 0.00s CPU ( 7 calls, 0.001 s avg) psymdvscf : 0.01s CPU ( 7 calls, 0.001 s avg) dvqpsi_us : 0.06s CPU ( 20 calls, 0.003 s avg) dvqpsi_us_on : 0.00s CPU ( 20 calls, 0.000 s avg) cgsolve : 2.97s CPU ( 140 calls, 0.021 s avg) ch_psi : 2.94s CPU ( 1316 calls, 0.002 s avg) ch_psi : 2.94s CPU ( 1316 calls, 0.002 s avg) h_psiq : 2.80s CPU ( 1316 calls, 0.002 s avg) last : 0.13s CPU ( 1316 calls, 0.000 s avg) h_psiq : 2.80s CPU ( 1316 calls, 0.002 s avg) firstfft : 1.41s CPU ( 4764 calls, 0.000 s avg) secondfft : 1.18s CPU ( 4764 calls, 0.000 s avg) add_vuspsi : 0.04s CPU ( 1793 calls, 0.000 s avg) incdrhoscf : 0.36s CPU ( 140 calls, 0.003 s avg) General routines calbec : 0.11s CPU ( 3389 calls, 0.000 s avg) cft3s : 4.41s CPU ( 16032 calls, 0.000 s avg) davcio : 0.00s CPU ( 850 calls, 0.000 s avg) write_rec : 0.05s CPU ( 8 calls, 0.006 s avg) PHonon/examples/GRID_example/reference/output.6.40000644000700200004540000004567412053145633021105 0ustar marsamoscm Program PHONON v.4.2CVS starts on 13Nov2009 at 16:37: 9 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 6 to 6: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.5000000 0.0000000 0.5000000 RECOVER from restart file failed: file not found Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 537 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 40 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 2) = ( 0.7500000 0.2500000 0.7500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 4) = ( 0.7500000 0.2500000 1.2500000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0000000 k( 7) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 8) = ( 0.7500000 -0.2500000 0.2500000), wk = 0.0000000 k( 9) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0625000 k( 10) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 11) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 12) = ( 0.7500000 0.2500000 0.2500000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 14) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0000000 k( 15) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 16) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0000000 k( 17) = ( 0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 18) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 19) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0625000 k( 20) = ( 0.7500000 0.7500000 0.7500000), wk = 0.0000000 k( 21) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0625000 k( 22) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0000000 k( 23) = ( 0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 24) = ( 0.7500000 -0.7500000 0.2500000), wk = 0.0000000 k( 25) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 26) = ( 1.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 27) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 28) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 29) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 30) = ( 0.7500000 0.2500000 -0.2500000), wk = 0.0000000 k( 31) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 32) = ( 0.7500000 -0.2500000 1.2500000), wk = 0.0000000 k( 33) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 34) = ( 0.2500000 0.2500000 1.2500000), wk = 0.0000000 k( 35) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 36) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0000000 k( 37) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0625000 k( 38) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 39) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0625000 k( 40) = ( 0.7500000 -0.7500000 0.7500000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/6.4/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.08 secs per-process dynamical memory: 4.0 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 10.3 total cpu time spent up to now is 1.48 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500 0.2500 1.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500-0.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500 0.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500-0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500 0.7500 0.7500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.2500 0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.2500-0.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500 0.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.2500 1.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500 1.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.7500 0.7500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 Writing output data file alas.save Modes are read from file bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.5000000 0.0000000 0.5000000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A'' Done Representation 2 1 modes -A'' Done Representation 3 1 modes -A' Done Representation 4 1 modes -A' To be done Representation 5 1 modes -A' Not done in this run Representation 6 1 modes -A' Not done in this run Compute atoms: 2, Alpha used in Ewald sum = 0.7000 PHONON : 2.08s CPU time, 2.12s wall time Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 2.5 secs av.it.: 5.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.650E-05 iter # 2 total cpu time : 3.0 secs av.it.: 8.5 thresh= 0.255E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.618E-06 iter # 3 total cpu time : 3.5 secs av.it.: 8.1 thresh= 0.786E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.367E-09 iter # 4 total cpu time : 4.0 secs av.it.: 7.9 thresh= 0.192E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.117E-10 iter # 5 total cpu time : 4.5 secs av.it.: 7.9 thresh= 0.342E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.688E-13 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 5 is not done init_run : 0.08s CPU electrons : 1.40s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.00s CPU Called by electrons: c_bands : 1.40s CPU v_of_rho : 0.00s CPU ( 2 calls, 0.002 s avg) Called by c_bands: init_us_2 : 0.04s CPU ( 200 calls, 0.000 s avg) cegterg : 1.07s CPU ( 40 calls, 0.027 s avg) Called by *egterg: h_psi : 1.21s CPU ( 492 calls, 0.002 s avg) g_psi : 0.03s CPU ( 412 calls, 0.000 s avg) cdiaghg : 0.06s CPU ( 452 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.03s CPU ( 1421 calls, 0.000 s avg) General routines calbec : 0.07s CPU ( 2630 calls, 0.000 s avg) cft3s : 3.10s CPU ( 12308 calls, 0.000 s avg) davcio : 0.00s CPU ( 626 calls, 0.000 s avg) Parallel routines PHONON : 4.48s CPU time, 4.57s wall time INITIALIZATION: phq_setup : 0.01s CPU phq_init : 0.05s CPU phq_init : 0.05s CPU init_vloc : 0.00s CPU ( 2 calls, 0.001 s avg) init_us_1 : 0.06s CPU ( 2 calls, 0.029 s avg) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU phqscf : 2.40s CPU dynmatrix : 0.00s CPU phqscf : 2.40s CPU solve_linter : 2.38s CPU drhodv : 0.01s CPU dynmat0 : 0.01s CPU dynmat_us : 0.01s CPU d2ionq : 0.00s CPU dynmat_us : 0.01s CPU phqscf : 2.40s CPU solve_linter : 2.38s CPU solve_linter : 2.38s CPU dvqpsi_us : 0.06s CPU ( 20 calls, 0.003 s avg) ortho : 0.00s CPU ( 100 calls, 0.000 s avg) cgsolve : 1.84s CPU ( 100 calls, 0.018 s avg) incdrhoscf : 0.23s CPU ( 100 calls, 0.002 s avg) vpsifft : 0.18s CPU ( 80 calls, 0.002 s avg) dv_of_drho : 0.01s CPU ( 5 calls, 0.001 s avg) mix_pot : 0.00s CPU ( 5 calls, 0.001 s avg) psymdvscf : 0.00s CPU ( 5 calls, 0.001 s avg) dvqpsi_us : 0.06s CPU ( 20 calls, 0.003 s avg) dvqpsi_us_on : 0.00s CPU ( 20 calls, 0.000 s avg) cgsolve : 1.84s CPU ( 100 calls, 0.018 s avg) ch_psi : 1.81s CPU ( 929 calls, 0.002 s avg) ch_psi : 1.81s CPU ( 929 calls, 0.002 s avg) h_psiq : 1.74s CPU ( 929 calls, 0.002 s avg) last : 0.07s CPU ( 929 calls, 0.000 s avg) h_psiq : 1.74s CPU ( 929 calls, 0.002 s avg) firstfft : 0.86s CPU ( 3202 calls, 0.000 s avg) secondfft : 0.77s CPU ( 3202 calls, 0.000 s avg) add_vuspsi : 0.03s CPU ( 1421 calls, 0.000 s avg) incdrhoscf : 0.23s CPU ( 100 calls, 0.002 s avg) General routines calbec : 0.07s CPU ( 2630 calls, 0.000 s avg) cft3s : 3.10s CPU ( 12308 calls, 0.000 s avg) davcio : 0.00s CPU ( 626 calls, 0.000 s avg) write_rec : 0.04s CPU ( 6 calls, 0.006 s avg) PHonon/examples/GRID_example/reference/output.2.60000644000700200004540000000372612053145633021073 0ustar marsamoscm Program PHONON v.4.2CVS starts on 13Nov2009 at 16:35:46 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 2 to 2: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Exiting... start_irr, 6 > number of representations, 4 Called by init_run: Called by electrons: v_of_rho : 0.00s CPU Called by c_bands: Called by *egterg: Called by h_psi: General routines cft3s : 0.00s CPU ( 3 calls, 0.001 s avg) Parallel routines PHONON : 0.37s CPU time, 0.37s wall time INITIALIZATION: init_vloc : 0.00s CPU init_us_1 : 0.03s CPU DYNAMICAL MATRIX: General routines cft3s : 0.00s CPU ( 3 calls, 0.001 s avg) PHonon/examples/GRID_example/reference/output.5.30000644000700200004540000004571412053145633021076 0ustar marsamoscm Program PHONON v.4.2CVS starts on 13Nov2009 at 16:36:28 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 5 to 5: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.7500000 -0.2500000 0.7500000 RECOVER from restart file failed: file not found Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 97 645 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 40 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 2) = ( 1.0000000 0.0000000 1.0000000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 4) = ( 1.0000000 0.0000000 1.5000000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0000000 k( 7) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 8) = ( 1.0000000 -0.5000000 0.5000000), wk = 0.0000000 k( 9) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0625000 k( 10) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0000000 k( 11) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 12) = ( 1.0000000 0.0000000 0.5000000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 14) = ( 1.0000000 -0.5000000 1.0000000), wk = 0.0000000 k( 15) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 16) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0000000 k( 17) = ( 0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 18) = ( 1.0000000 -0.5000000 0.0000000), wk = 0.0000000 k( 19) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0625000 k( 20) = ( 1.0000000 0.5000000 1.0000000), wk = 0.0000000 k( 21) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0625000 k( 22) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0000000 k( 23) = ( 0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 24) = ( 1.0000000 -1.0000000 0.5000000), wk = 0.0000000 k( 25) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 26) = ( 1.5000000 -0.5000000 0.5000000), wk = 0.0000000 k( 27) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 28) = ( 0.5000000 -0.5000000 0.0000000), wk = 0.0000000 k( 29) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 30) = ( 1.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 31) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 32) = ( 1.0000000 -0.5000000 1.5000000), wk = 0.0000000 k( 33) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 34) = ( 0.5000000 0.0000000 1.5000000), wk = 0.0000000 k( 35) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 36) = ( 0.5000000 0.5000000 1.0000000), wk = 0.0000000 k( 37) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0625000 k( 38) = ( 0.5000000 -1.0000000 0.5000000), wk = 0.0000000 k( 39) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0625000 k( 40) = ( 1.0000000 -1.0000000 1.0000000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 331, 4) NL pseudopotentials 0.04 Mb ( 331, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 331, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/5.3/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.08 secs per-process dynamical memory: 4.0 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 9.9 total cpu time spent up to now is 1.60 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 1.0000 0.0000 1.0000 band energies (ev): -4.8214 -0.4470 2.9275 2.9275 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000 0.0000 1.5000 band energies (ev): -4.7849 -0.0517 1.7950 2.1911 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.5000 0.0000 0.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 1.0000-0.5000 0.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.5000-0.5000 0.5000 band energies (ev): -5.4216 -0.6402 4.3485 4.3485 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 1.0000 0.0000 0.5000 band energies (ev): -4.7849 -0.0517 1.7950 2.1911 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 1.0000-0.5000 1.0000 band energies (ev): -6.1428 1.9398 3.7849 3.7849 k =-0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000 0.0000 0.0000 band energies (ev): -6.1428 1.9398 3.7849 3.7849 k = 0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000-0.5000 0.0000 band energies (ev): -4.7849 -0.0517 1.7950 2.1911 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000 0.5000 1.0000 band energies (ev): -6.1428 1.9398 3.7849 3.7849 k =-0.2500 0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000 0.5000 0.5000 band energies (ev): -5.4216 -0.6402 4.3485 4.3485 k = 0.2500-0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000-1.0000 0.5000 band energies (ev): -6.1428 1.9398 3.7849 3.7849 k = 0.7500-0.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.5000-0.5000 0.5000 band energies (ev): -5.4216 -0.6402 4.3485 4.3485 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000-0.5000 0.0000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k = 0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000 0.0000 0.0000 band energies (ev): -4.8214 -0.4470 2.9275 2.9275 k = 0.2500-0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000-0.5000 1.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k =-0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000 0.0000 1.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k =-0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000 0.5000 1.0000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k =-0.2500-0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000-1.0000 0.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000-1.0000 1.0000 band energies (ev): -6.9795 5.1763 5.1763 5.1763 Writing output data file alas.save Modes are read from file bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.7500000 -0.2500000 0.7500000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A'' Done Representation 2 1 modes -A'' Done Representation 3 1 modes -A' To be done Representation 4 1 modes -A' Not done in this run Representation 5 1 modes -A' Not done in this run Representation 6 1 modes -A' Not done in this run Compute atoms: 1, Alpha used in Ewald sum = 0.7000 PHONON : 2.19s CPU time, 2.22s wall time Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 2.6 secs av.it.: 4.7 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.137E-05 iter # 2 total cpu time : 3.1 secs av.it.: 8.3 thresh= 0.117E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.198E-06 iter # 3 total cpu time : 3.6 secs av.it.: 8.2 thresh= 0.445E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.675E-09 iter # 4 total cpu time : 4.2 secs av.it.: 7.8 thresh= 0.260E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.181E-10 iter # 5 total cpu time : 4.7 secs av.it.: 7.5 thresh= 0.425E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.652E-14 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 4 is not done init_run : 0.08s CPU electrons : 1.53s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.00s CPU Called by electrons: c_bands : 1.53s CPU v_of_rho : 0.00s CPU ( 2 calls, 0.002 s avg) Called by c_bands: init_us_2 : 0.03s CPU ( 200 calls, 0.000 s avg) cegterg : 1.18s CPU ( 40 calls, 0.029 s avg) Called by *egterg: h_psi : 1.37s CPU ( 477 calls, 0.003 s avg) g_psi : 0.01s CPU ( 397 calls, 0.000 s avg) cdiaghg : 0.06s CPU ( 437 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.02s CPU ( 1381 calls, 0.000 s avg) General routines calbec : 0.09s CPU ( 2565 calls, 0.000 s avg) cft3s : 3.38s CPU ( 12014 calls, 0.000 s avg) davcio : 0.00s CPU ( 626 calls, 0.000 s avg) Parallel routines PHONON : 4.71s CPU time, 4.85s wall time INITIALIZATION: phq_setup : 0.01s CPU phq_init : 0.05s CPU phq_init : 0.05s CPU init_vloc : 0.00s CPU ( 2 calls, 0.001 s avg) init_us_1 : 0.06s CPU ( 2 calls, 0.030 s avg) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU phqscf : 2.51s CPU dynmatrix : 0.00s CPU phqscf : 2.51s CPU solve_linter : 2.50s CPU drhodv : 0.01s CPU dynmat0 : 0.01s CPU dynmat_us : 0.01s CPU d2ionq : 0.00s CPU dynmat_us : 0.01s CPU phqscf : 2.51s CPU solve_linter : 2.50s CPU solve_linter : 2.50s CPU dvqpsi_us : 0.06s CPU ( 20 calls, 0.003 s avg) ortho : 0.00s CPU ( 100 calls, 0.000 s avg) cgsolve : 1.94s CPU ( 100 calls, 0.019 s avg) incdrhoscf : 0.24s CPU ( 100 calls, 0.002 s avg) vpsifft : 0.19s CPU ( 80 calls, 0.002 s avg) dv_of_drho : 0.01s CPU ( 5 calls, 0.001 s avg) mix_pot : 0.00s CPU ( 5 calls, 0.001 s avg) psymdvscf : 0.00s CPU ( 5 calls, 0.001 s avg) dvqpsi_us : 0.06s CPU ( 20 calls, 0.003 s avg) dvqpsi_us_on : 0.00s CPU ( 20 calls, 0.000 s avg) cgsolve : 1.94s CPU ( 100 calls, 0.019 s avg) ch_psi : 1.91s CPU ( 904 calls, 0.002 s avg) ch_psi : 1.91s CPU ( 904 calls, 0.002 s avg) h_psiq : 1.85s CPU ( 904 calls, 0.002 s avg) last : 0.06s CPU ( 904 calls, 0.000 s avg) h_psiq : 1.85s CPU ( 904 calls, 0.002 s avg) firstfft : 0.85s CPU ( 3078 calls, 0.000 s avg) secondfft : 0.90s CPU ( 3078 calls, 0.000 s avg) add_vuspsi : 0.02s CPU ( 1381 calls, 0.000 s avg) incdrhoscf : 0.24s CPU ( 100 calls, 0.002 s avg) General routines calbec : 0.09s CPU ( 2565 calls, 0.000 s avg) cft3s : 3.38s CPU ( 12014 calls, 0.000 s avg) davcio : 0.00s CPU ( 626 calls, 0.000 s avg) write_rec : 0.04s CPU ( 6 calls, 0.006 s avg) PHonon/examples/GRID_example/reference/output.1.10000644000700200004540000001704712053145633021066 0ustar marsamoscm Program PHONON v.4.2CVS starts on 13Nov2009 at 16:35:25 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 1 to 1: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.0000000 0.0000000 0.0000000 Restart after Electric Field calculation bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 25 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 2 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Electric field: Dielectric constant Born effective charges in two ways Atomic displacements: There are 2 irreducible representations Representation 1 3 modes -T_2 G_15 P_4 To be done Representation 2 3 modes -T_2 G_15 P_4 Not done in this run Compute atoms: 2, PHONON : 0.41s CPU time, 0.42s wall time Representation # 1 modes # 1 2 3 Self-consistent Calculation iter # 1 total cpu time : 0.6 secs av.it.: 5.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.466E-06 iter # 2 total cpu time : 0.8 secs av.it.: 9.8 thresh= 0.683E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.228E-07 iter # 3 total cpu time : 1.0 secs av.it.: 9.7 thresh= 0.151E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.378E-10 iter # 4 total cpu time : 1.2 secs av.it.: 9.5 thresh= 0.615E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.725E-12 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 2 is not done Called by init_run: Called by electrons: v_of_rho : 0.00s CPU Called by c_bands: init_us_2 : 0.00s CPU ( 14 calls, 0.000 s avg) Called by *egterg: Called by h_psi: add_vuspsi : 0.01s CPU ( 366 calls, 0.000 s avg) General routines calbec : 0.02s CPU ( 770 calls, 0.000 s avg) cft3s : 0.81s CPU ( 3071 calls, 0.000 s avg) davcio : 0.00s CPU ( 124 calls, 0.000 s avg) Parallel routines PHONON : 1.49s CPU time, 1.53s wall time INITIALIZATION: phq_setup : 0.01s CPU phq_init : 0.03s CPU phq_init : 0.03s CPU init_vloc : 0.00s CPU init_us_1 : 0.03s CPU DIELECTRIC CONSTANT AND EFFECTIVE CHARGES: DYNAMICAL MATRIX: phqscf : 1.08s CPU dynmatrix : 0.00s CPU phqscf : 1.08s CPU solve_linter : 0.80s CPU drhodv : 0.01s CPU add_zstar_ue : 0.27s CPU phqscf : 1.08s CPU solve_linter : 0.80s CPU solve_linter : 0.80s CPU dvqpsi_us : 0.02s CPU ( 6 calls, 0.003 s avg) ortho : 0.00s CPU ( 30 calls, 0.000 s avg) cgsolve : 0.81s CPU ( 30 calls, 0.027 s avg) incdrhoscf : 0.06s CPU ( 24 calls, 0.002 s avg) vpsifft : 0.04s CPU ( 18 calls, 0.002 s avg) dv_of_drho : 0.02s CPU ( 12 calls, 0.001 s avg) mix_pot : 0.01s CPU ( 4 calls, 0.002 s avg) psymdvscf : 0.09s CPU ( 4 calls, 0.022 s avg) dvqpsi_us : 0.02s CPU ( 6 calls, 0.003 s avg) dvqpsi_us_on : 0.00s CPU ( 6 calls, 0.000 s avg) cgsolve : 0.81s CPU ( 30 calls, 0.027 s avg) ch_psi : 0.80s CPU ( 366 calls, 0.002 s avg) ch_psi : 0.80s CPU ( 366 calls, 0.002 s avg) h_psiq : 0.77s CPU ( 366 calls, 0.002 s avg) last : 0.02s CPU ( 366 calls, 0.000 s avg) h_psiq : 0.77s CPU ( 366 calls, 0.002 s avg) firstfft : 0.38s CPU ( 1318 calls, 0.000 s avg) secondfft : 0.34s CPU ( 1318 calls, 0.000 s avg) add_vuspsi : 0.01s CPU ( 366 calls, 0.000 s avg) incdrhoscf : 0.06s CPU ( 24 calls, 0.002 s avg) General routines calbec : 0.02s CPU ( 770 calls, 0.000 s avg) cft3s : 0.81s CPU ( 3071 calls, 0.000 s avg) davcio : 0.00s CPU ( 124 calls, 0.000 s avg) write_rec : 0.03s CPU ( 5 calls, 0.006 s avg) PHonon/examples/GRID_example/reference/output.3.50000644000700200004540000000372612053145633021073 0ustar marsamoscm Program PHONON v.4.2CVS starts on 13Nov2009 at 16:35:55 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 3 to 3: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Exiting... start_irr, 5 > number of representations, 4 Called by init_run: Called by electrons: v_of_rho : 0.00s CPU Called by c_bands: Called by *egterg: Called by h_psi: General routines cft3s : 0.00s CPU ( 3 calls, 0.000 s avg) Parallel routines PHONON : 0.37s CPU time, 0.38s wall time INITIALIZATION: init_vloc : 0.00s CPU init_us_1 : 0.03s CPU DYNAMICAL MATRIX: General routines cft3s : 0.00s CPU ( 3 calls, 0.000 s avg) PHonon/examples/GRID_example/reference/output.8.50000644000700200004540000003551612053145633021102 0ustar marsamoscm Program PHONON v.4.2CVS starts on 13Nov2009 at 16:37:42 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 8 to 8: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = -0.5000000 -1.0000000 0.0000000 RECOVER from restart file failed: file not found Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 91 609 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 16 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.2500000 k( 2) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.2500000 k( 4) = ( -0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.2500000 k( 6) = ( -0.7500000 -1.2500000 -0.2500000), wk = 0.0000000 k( 7) = ( 0.2500000 0.7500000 0.2500000), wk = 0.2500000 k( 8) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 9) = ( 0.7500000 0.2500000 0.2500000), wk = 0.2500000 k( 10) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 11) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.2500000 k( 12) = ( -0.7500000 -1.2500000 -0.7500000), wk = 0.0000000 k( 13) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.2500000 k( 14) = ( -0.2500000 -0.7500000 -0.7500000), wk = 0.0000000 k( 15) = ( 0.7500000 -0.2500000 0.2500000), wk = 0.2500000 k( 16) = ( 0.2500000 -1.2500000 0.2500000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/8.5/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.07 secs per-process dynamical memory: 4.0 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 10.2 total cpu time spent up to now is 0.64 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.2500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.7500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.7500-1.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500 0.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.7500-1.2500-0.7500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.7500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-1.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 Writing output data file alas.save Modes are read from file bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( -0.5000000 -1.0000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 16 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -E W_4 Done Representation 2 1 modes -E* W_2 Done Representation 3 1 modes -B W_3 Done Representation 4 1 modes -B W_3 Done Representation 5 1 modes -B W_3 To be done Representation 6 1 modes -B W_3 Not done in this run Compute atoms: 2, Alpha used in Ewald sum = 0.7000 PHONON : 1.18s CPU time, 1.23s wall time Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 1.4 secs av.it.: 6.2 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.501E-04 iter # 2 total cpu time : 1.6 secs av.it.: 9.0 thresh= 0.708E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.310E-04 iter # 3 total cpu time : 1.8 secs av.it.: 8.2 thresh= 0.557E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.521E-09 iter # 4 total cpu time : 2.0 secs av.it.: 8.5 thresh= 0.228E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.490E-10 iter # 5 total cpu time : 2.2 secs av.it.: 8.2 thresh= 0.700E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.951E-13 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 6 is not done init_run : 0.07s CPU electrons : 0.57s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.00s CPU Called by electrons: c_bands : 0.57s CPU v_of_rho : 0.00s CPU ( 2 calls, 0.001 s avg) Called by c_bands: init_us_2 : 0.01s CPU ( 80 calls, 0.000 s avg) cegterg : 0.43s CPU ( 16 calls, 0.027 s avg) Called by *egterg: h_psi : 0.49s CPU ( 196 calls, 0.003 s avg) g_psi : 0.01s CPU ( 164 calls, 0.000 s avg) cdiaghg : 0.02s CPU ( 180 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.01s CPU ( 564 calls, 0.000 s avg) General routines calbec : 0.03s CPU ( 1044 calls, 0.000 s avg) cft3s : 1.31s CPU ( 5096 calls, 0.000 s avg) davcio : 0.00s CPU ( 266 calls, 0.000 s avg) Parallel routines PHONON : 2.23s CPU time, 2.30s wall time INITIALIZATION: phq_setup : 0.01s CPU phq_init : 0.04s CPU phq_init : 0.04s CPU init_vloc : 0.00s CPU ( 2 calls, 0.001 s avg) init_us_1 : 0.06s CPU ( 2 calls, 0.029 s avg) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU phqscf : 1.04s CPU dynmatrix : 0.00s CPU phqscf : 1.04s CPU solve_linter : 1.03s CPU drhodv : 0.00s CPU dynmat0 : 0.01s CPU dynmat_us : 0.00s CPU d2ionq : 0.00s CPU dynmat_us : 0.00s CPU phqscf : 1.04s CPU solve_linter : 1.03s CPU solve_linter : 1.03s CPU dvqpsi_us : 0.02s CPU ( 8 calls, 0.003 s avg) ortho : 0.00s CPU ( 40 calls, 0.000 s avg) cgsolve : 0.79s CPU ( 40 calls, 0.020 s avg) incdrhoscf : 0.09s CPU ( 40 calls, 0.002 s avg) vpsifft : 0.07s CPU ( 32 calls, 0.002 s avg) dv_of_drho : 0.01s CPU ( 5 calls, 0.001 s avg) mix_pot : 0.00s CPU ( 5 calls, 0.001 s avg) psymdvscf : 0.01s CPU ( 5 calls, 0.002 s avg) dvqpsi_us : 0.02s CPU ( 8 calls, 0.003 s avg) dvqpsi_us_on : 0.00s CPU ( 8 calls, 0.000 s avg) cgsolve : 0.79s CPU ( 40 calls, 0.020 s avg) ch_psi : 0.78s CPU ( 368 calls, 0.002 s avg) ch_psi : 0.78s CPU ( 368 calls, 0.002 s avg) h_psiq : 0.76s CPU ( 368 calls, 0.002 s avg) last : 0.02s CPU ( 368 calls, 0.000 s avg) h_psiq : 0.76s CPU ( 368 calls, 0.002 s avg) firstfft : 0.35s CPU ( 1362 calls, 0.000 s avg) secondfft : 0.35s CPU ( 1362 calls, 0.000 s avg) add_vuspsi : 0.01s CPU ( 564 calls, 0.000 s avg) incdrhoscf : 0.09s CPU ( 40 calls, 0.002 s avg) General routines calbec : 0.03s CPU ( 1044 calls, 0.000 s avg) cft3s : 1.31s CPU ( 5096 calls, 0.000 s avg) davcio : 0.00s CPU ( 266 calls, 0.000 s avg) write_rec : 0.04s CPU ( 6 calls, 0.006 s avg) PHonon/examples/GRID_example/reference/output.6.10000644000700200004540000004657012053145633021076 0ustar marsamoscm Program PHONON v.4.2CVS starts on 13Nov2009 at 16:36:51 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 6 to 6: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.5000000 0.0000000 0.5000000 RECOVER from restart file failed: file not found Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 537 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 40 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 2) = ( 0.7500000 0.2500000 0.7500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 4) = ( 0.7500000 0.2500000 1.2500000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0000000 k( 7) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 8) = ( 0.7500000 -0.2500000 0.2500000), wk = 0.0000000 k( 9) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0625000 k( 10) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 11) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 12) = ( 0.7500000 0.2500000 0.2500000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 14) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0000000 k( 15) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 16) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0000000 k( 17) = ( 0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 18) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 19) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0625000 k( 20) = ( 0.7500000 0.7500000 0.7500000), wk = 0.0000000 k( 21) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0625000 k( 22) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0000000 k( 23) = ( 0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 24) = ( 0.7500000 -0.7500000 0.2500000), wk = 0.0000000 k( 25) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 26) = ( 1.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 27) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 28) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 29) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 30) = ( 0.7500000 0.2500000 -0.2500000), wk = 0.0000000 k( 31) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 32) = ( 0.7500000 -0.2500000 1.2500000), wk = 0.0000000 k( 33) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 34) = ( 0.2500000 0.2500000 1.2500000), wk = 0.0000000 k( 35) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 36) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0000000 k( 37) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0625000 k( 38) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 39) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0625000 k( 40) = ( 0.7500000 -0.7500000 0.7500000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/6.1/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.07 secs per-process dynamical memory: 4.0 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 10.3 total cpu time spent up to now is 1.49 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500 0.2500 1.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500-0.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500 0.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500-0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500 0.7500 0.7500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.2500 0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.2500-0.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500 0.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.2500 1.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500 1.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.7500 0.7500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 Writing output data file alas.save Modes are read from file bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.5000000 0.0000000 0.5000000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A' To be done Representation 2 1 modes -A'' Not done in this run Representation 3 1 modes -A'' Not done in this run Representation 4 1 modes -A' Not done in this run Representation 5 1 modes -A' Not done in this run Representation 6 1 modes -A' Not done in this run Compute atoms: 2, Alpha used in Ewald sum = 0.7000 PHONON : 2.09s CPU time, 2.11s wall time Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 2.5 secs av.it.: 6.2 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.207E-03 iter # 2 total cpu time : 3.0 secs av.it.: 8.7 thresh= 0.144E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.732E-03 iter # 3 total cpu time : 3.5 secs av.it.: 7.7 thresh= 0.271E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.163E-05 iter # 4 total cpu time : 4.0 secs av.it.: 8.3 thresh= 0.128E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.532E-08 iter # 5 total cpu time : 4.5 secs av.it.: 8.4 thresh= 0.730E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.401E-09 iter # 6 total cpu time : 5.0 secs av.it.: 8.6 thresh= 0.200E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.121E-10 iter # 7 total cpu time : 5.5 secs av.it.: 8.3 thresh= 0.348E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.104E-11 iter # 8 total cpu time : 6.0 secs av.it.: 8.2 thresh= 0.102E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.926E-13 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 2 is not done init_run : 0.07s CPU electrons : 1.42s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.00s CPU Called by electrons: c_bands : 1.42s CPU v_of_rho : 0.00s CPU ( 2 calls, 0.002 s avg) Called by c_bands: init_us_2 : 0.03s CPU ( 260 calls, 0.000 s avg) cegterg : 1.08s CPU ( 40 calls, 0.027 s avg) Called by *egterg: h_psi : 1.23s CPU ( 492 calls, 0.002 s avg) g_psi : 0.03s CPU ( 412 calls, 0.000 s avg) cdiaghg : 0.05s CPU ( 452 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.04s CPU ( 1970 calls, 0.000 s avg) General routines calbec : 0.10s CPU ( 3728 calls, 0.000 s avg) cft3s : 4.43s CPU ( 17639 calls, 0.000 s avg) davcio : 0.01s CPU ( 962 calls, 0.000 s avg) Parallel routines PHONON : 6.06s CPU time, 6.16s wall time INITIALIZATION: phq_setup : 0.01s CPU phq_init : 0.05s CPU phq_init : 0.05s CPU init_vloc : 0.00s CPU ( 2 calls, 0.000 s avg) init_us_1 : 0.06s CPU ( 2 calls, 0.029 s avg) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU phqscf : 3.97s CPU dynmatrix : 0.00s CPU phqscf : 3.97s CPU solve_linter : 3.95s CPU drhodv : 0.01s CPU dynmat0 : 0.01s CPU dynmat_us : 0.01s CPU d2ionq : 0.00s CPU dynmat_us : 0.01s CPU phqscf : 3.97s CPU solve_linter : 3.95s CPU solve_linter : 3.95s CPU dvqpsi_us : 0.06s CPU ( 20 calls, 0.003 s avg) ortho : 0.00s CPU ( 160 calls, 0.000 s avg) cgsolve : 3.12s CPU ( 160 calls, 0.019 s avg) incdrhoscf : 0.36s CPU ( 160 calls, 0.002 s avg) vpsifft : 0.32s CPU ( 140 calls, 0.002 s avg) dv_of_drho : 0.01s CPU ( 8 calls, 0.001 s avg) mix_pot : 0.00s CPU ( 8 calls, 0.001 s avg) psymdvscf : 0.01s CPU ( 8 calls, 0.001 s avg) dvqpsi_us : 0.06s CPU ( 20 calls, 0.003 s avg) dvqpsi_us_on : 0.00s CPU ( 20 calls, 0.000 s avg) cgsolve : 3.12s CPU ( 160 calls, 0.019 s avg) ch_psi : 3.08s CPU ( 1478 calls, 0.002 s avg) ch_psi : 3.08s CPU ( 1478 calls, 0.002 s avg) h_psiq : 2.96s CPU ( 1478 calls, 0.002 s avg) last : 0.11s CPU ( 1478 calls, 0.000 s avg) h_psiq : 2.96s CPU ( 1478 calls, 0.002 s avg) firstfft : 1.45s CPU ( 5383 calls, 0.000 s avg) secondfft : 1.31s CPU ( 5383 calls, 0.000 s avg) add_vuspsi : 0.04s CPU ( 1970 calls, 0.000 s avg) incdrhoscf : 0.36s CPU ( 160 calls, 0.002 s avg) General routines calbec : 0.10s CPU ( 3728 calls, 0.000 s avg) cft3s : 4.43s CPU ( 17639 calls, 0.000 s avg) davcio : 0.01s CPU ( 962 calls, 0.000 s avg) write_rec : 0.06s CPU ( 9 calls, 0.006 s avg) PHonon/examples/GRID_example/reference/output.5.60000644000700200004540000005073612053145633021101 0ustar marsamoscm Program PHONON v.4.2CVS starts on 13Nov2009 at 16:36:45 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 5 to 5: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.7500000 -0.2500000 0.7500000 RECOVER from restart file failed: file not found Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 97 645 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 40 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 2) = ( 1.0000000 0.0000000 1.0000000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 4) = ( 1.0000000 0.0000000 1.5000000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0000000 k( 7) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 8) = ( 1.0000000 -0.5000000 0.5000000), wk = 0.0000000 k( 9) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0625000 k( 10) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0000000 k( 11) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 12) = ( 1.0000000 0.0000000 0.5000000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 14) = ( 1.0000000 -0.5000000 1.0000000), wk = 0.0000000 k( 15) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 16) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0000000 k( 17) = ( 0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 18) = ( 1.0000000 -0.5000000 0.0000000), wk = 0.0000000 k( 19) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0625000 k( 20) = ( 1.0000000 0.5000000 1.0000000), wk = 0.0000000 k( 21) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0625000 k( 22) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0000000 k( 23) = ( 0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 24) = ( 1.0000000 -1.0000000 0.5000000), wk = 0.0000000 k( 25) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 26) = ( 1.5000000 -0.5000000 0.5000000), wk = 0.0000000 k( 27) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 28) = ( 0.5000000 -0.5000000 0.0000000), wk = 0.0000000 k( 29) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 30) = ( 1.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 31) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 32) = ( 1.0000000 -0.5000000 1.5000000), wk = 0.0000000 k( 33) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 34) = ( 0.5000000 0.0000000 1.5000000), wk = 0.0000000 k( 35) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 36) = ( 0.5000000 0.5000000 1.0000000), wk = 0.0000000 k( 37) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0625000 k( 38) = ( 0.5000000 -1.0000000 0.5000000), wk = 0.0000000 k( 39) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0625000 k( 40) = ( 1.0000000 -1.0000000 1.0000000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 331, 4) NL pseudopotentials 0.04 Mb ( 331, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 331, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/5.6/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.07 secs per-process dynamical memory: 4.0 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 9.9 total cpu time spent up to now is 1.56 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 1.0000 0.0000 1.0000 band energies (ev): -4.8214 -0.4470 2.9275 2.9275 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000 0.0000 1.5000 band energies (ev): -4.7849 -0.0517 1.7950 2.1911 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.5000 0.0000 0.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 1.0000-0.5000 0.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.5000-0.5000 0.5000 band energies (ev): -5.4216 -0.6402 4.3485 4.3485 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 1.0000 0.0000 0.5000 band energies (ev): -4.7849 -0.0517 1.7950 2.1911 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 1.0000-0.5000 1.0000 band energies (ev): -6.1428 1.9398 3.7849 3.7849 k =-0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000 0.0000 0.0000 band energies (ev): -6.1428 1.9398 3.7849 3.7849 k = 0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000-0.5000 0.0000 band energies (ev): -4.7849 -0.0517 1.7950 2.1911 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000 0.5000 1.0000 band energies (ev): -6.1428 1.9398 3.7849 3.7849 k =-0.2500 0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000 0.5000 0.5000 band energies (ev): -5.4216 -0.6402 4.3485 4.3485 k = 0.2500-0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000-1.0000 0.5000 band energies (ev): -6.1428 1.9398 3.7849 3.7849 k = 0.7500-0.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.5000-0.5000 0.5000 band energies (ev): -5.4216 -0.6402 4.3485 4.3485 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000-0.5000 0.0000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k = 0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000 0.0000 0.0000 band energies (ev): -4.8214 -0.4470 2.9275 2.9275 k = 0.2500-0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000-0.5000 1.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k =-0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000 0.0000 1.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k =-0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000 0.5000 1.0000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k =-0.2500-0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000-1.0000 0.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000-1.0000 1.0000 band energies (ev): -6.9795 5.1763 5.1763 5.1763 Writing output data file alas.save Modes are read from file bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.7500000 -0.2500000 0.7500000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A'' Done Representation 2 1 modes -A'' Done Representation 3 1 modes -A' Done Representation 4 1 modes -A' Done Representation 5 1 modes -A' Done Representation 6 1 modes -A' To be done Compute atoms: 1, Alpha used in Ewald sum = 0.7000 PHONON : 2.15s CPU time, 2.19s wall time Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 2.6 secs av.it.: 5.4 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.954E-05 iter # 2 total cpu time : 3.2 secs av.it.: 8.9 thresh= 0.309E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.111E-04 iter # 3 total cpu time : 3.7 secs av.it.: 8.2 thresh= 0.333E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.392E-06 iter # 4 total cpu time : 4.3 secs av.it.: 8.1 thresh= 0.626E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.298E-08 iter # 5 total cpu time : 4.9 secs av.it.: 8.6 thresh= 0.546E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.210E-09 iter # 6 total cpu time : 5.5 secs av.it.: 8.7 thresh= 0.145E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.107E-10 iter # 7 total cpu time : 6.0 secs av.it.: 8.7 thresh= 0.328E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.235E-12 End of self-consistent calculation Convergence has been achieved Number of q in the star = 12 List of q in the star: 1 0.750000000 -0.250000000 0.750000000 2 -0.750000000 -0.250000000 -0.750000000 3 0.750000000 0.250000000 -0.750000000 4 -0.250000000 0.750000000 0.750000000 5 0.250000000 0.750000000 -0.750000000 6 -0.250000000 -0.750000000 -0.750000000 7 0.250000000 -0.750000000 0.750000000 8 0.750000000 0.750000000 -0.250000000 9 0.750000000 -0.750000000 0.250000000 10 -0.750000000 -0.750000000 -0.250000000 11 -0.750000000 0.750000000 0.250000000 12 -0.750000000 0.250000000 0.750000000 In addition there is the -q list: 1 -0.750000000 0.250000000 -0.750000000 2 0.750000000 0.250000000 0.750000000 3 -0.750000000 -0.250000000 0.750000000 4 0.250000000 -0.750000000 -0.750000000 5 -0.250000000 -0.750000000 0.750000000 6 0.250000000 0.750000000 0.750000000 7 -0.250000000 0.750000000 -0.750000000 8 -0.750000000 -0.750000000 0.250000000 9 -0.750000000 0.750000000 -0.250000000 10 0.750000000 0.750000000 0.250000000 11 0.750000000 -0.750000000 -0.250000000 12 0.750000000 -0.250000000 -0.750000000 init_run : 0.07s CPU electrons : 1.49s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.00s CPU Called by electrons: c_bands : 1.49s CPU v_of_rho : 0.00s CPU ( 2 calls, 0.001 s avg) Called by c_bands: init_us_2 : 0.03s CPU ( 240 calls, 0.000 s avg) cegterg : 1.13s CPU ( 40 calls, 0.028 s avg) Called by *egterg: h_psi : 1.30s CPU ( 477 calls, 0.003 s avg) g_psi : 0.04s CPU ( 397 calls, 0.000 s avg) cdiaghg : 0.05s CPU ( 437 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.05s CPU ( 1787 calls, 0.000 s avg) General routines calbec : 0.12s CPU ( 3377 calls, 0.000 s avg) cft3s : 4.48s CPU ( 15924 calls, 0.000 s avg) davcio : 0.00s CPU ( 850 calls, 0.000 s avg) Parallel routines PHONON : 6.06s CPU time, 6.36s wall time INITIALIZATION: phq_setup : 0.01s CPU phq_init : 0.05s CPU phq_init : 0.05s CPU init_vloc : 0.00s CPU ( 2 calls, 0.001 s avg) init_us_1 : 0.06s CPU ( 2 calls, 0.029 s avg) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU phqscf : 3.91s CPU dynmatrix : 0.00s CPU phqscf : 3.91s CPU solve_linter : 3.89s CPU drhodv : 0.01s CPU dynmat0 : 0.01s CPU dynmat_us : 0.01s CPU d2ionq : 0.00s CPU dynmat_us : 0.01s CPU phqscf : 3.91s CPU solve_linter : 3.89s CPU solve_linter : 3.89s CPU dvqpsi_us : 0.06s CPU ( 20 calls, 0.003 s avg) ortho : 0.01s CPU ( 140 calls, 0.000 s avg) cgsolve : 3.09s CPU ( 140 calls, 0.022 s avg) incdrhoscf : 0.36s CPU ( 140 calls, 0.003 s avg) vpsifft : 0.29s CPU ( 120 calls, 0.002 s avg) dv_of_drho : 0.01s CPU ( 7 calls, 0.001 s avg) mix_pot : 0.00s CPU ( 7 calls, 0.001 s avg) psymdvscf : 0.01s CPU ( 7 calls, 0.001 s avg) dvqpsi_us : 0.06s CPU ( 20 calls, 0.003 s avg) dvqpsi_us_on : 0.00s CPU ( 20 calls, 0.000 s avg) cgsolve : 3.09s CPU ( 140 calls, 0.022 s avg) ch_psi : 3.06s CPU ( 1310 calls, 0.002 s avg) ch_psi : 3.06s CPU ( 1310 calls, 0.002 s avg) h_psiq : 2.94s CPU ( 1310 calls, 0.002 s avg) last : 0.11s CPU ( 1310 calls, 0.000 s avg) h_psiq : 2.94s CPU ( 1310 calls, 0.002 s avg) firstfft : 1.43s CPU ( 4710 calls, 0.000 s avg) secondfft : 1.32s CPU ( 4710 calls, 0.000 s avg) add_vuspsi : 0.05s CPU ( 1787 calls, 0.000 s avg) incdrhoscf : 0.36s CPU ( 140 calls, 0.003 s avg) General routines calbec : 0.12s CPU ( 3377 calls, 0.000 s avg) cft3s : 4.48s CPU ( 15924 calls, 0.000 s avg) davcio : 0.00s CPU ( 850 calls, 0.000 s avg) write_rec : 0.05s CPU ( 8 calls, 0.006 s avg) PHonon/examples/GRID_example/reference/output.8.60000644000700200004540000003620412053145633021076 0ustar marsamoscm Program PHONON v.4.2CVS starts on 13Nov2009 at 16:37:45 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 8 to 8: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = -0.5000000 -1.0000000 0.0000000 RECOVER from restart file failed: file not found Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 91 609 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 16 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.2500000 k( 2) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.2500000 k( 4) = ( -0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.2500000 k( 6) = ( -0.7500000 -1.2500000 -0.2500000), wk = 0.0000000 k( 7) = ( 0.2500000 0.7500000 0.2500000), wk = 0.2500000 k( 8) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 9) = ( 0.7500000 0.2500000 0.2500000), wk = 0.2500000 k( 10) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 11) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.2500000 k( 12) = ( -0.7500000 -1.2500000 -0.7500000), wk = 0.0000000 k( 13) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.2500000 k( 14) = ( -0.2500000 -0.7500000 -0.7500000), wk = 0.0000000 k( 15) = ( 0.7500000 -0.2500000 0.2500000), wk = 0.2500000 k( 16) = ( 0.2500000 -1.2500000 0.2500000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/8.6/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.07 secs per-process dynamical memory: 4.0 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 10.2 total cpu time spent up to now is 0.64 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.2500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.7500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.7500-1.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500 0.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.7500-1.2500-0.7500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.7500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-1.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 Writing output data file alas.save Modes are read from file bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( -0.5000000 -1.0000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 16 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -E W_4 Done Representation 2 1 modes -E* W_2 Done Representation 3 1 modes -B W_3 Done Representation 4 1 modes -B W_3 Done Representation 5 1 modes -B W_3 Done Representation 6 1 modes -B W_3 To be done Compute atoms: 1, Alpha used in Ewald sum = 0.7000 PHONON : 1.19s CPU time, 1.21s wall time Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 1.3 secs av.it.: 5.5 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.589E-05 iter # 2 total cpu time : 1.6 secs av.it.: 9.0 thresh= 0.243E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.365E-05 iter # 3 total cpu time : 1.8 secs av.it.: 8.2 thresh= 0.191E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.851E-09 iter # 4 total cpu time : 2.0 secs av.it.: 8.0 thresh= 0.292E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.563E-10 iter # 5 total cpu time : 2.2 secs av.it.: 8.0 thresh= 0.750E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.964E-14 End of self-consistent calculation Convergence has been achieved Number of q in the star = 6 List of q in the star: 1 -0.500000000 -1.000000000 0.000000000 2 -1.000000000 0.000000000 -0.500000000 3 1.000000000 0.000000000 0.500000000 4 0.000000000 -0.500000000 -1.000000000 5 0.000000000 0.500000000 1.000000000 6 -0.500000000 0.000000000 1.000000000 init_run : 0.07s CPU electrons : 0.57s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.00s CPU Called by electrons: c_bands : 0.57s CPU v_of_rho : 0.00s CPU ( 2 calls, 0.002 s avg) Called by c_bands: init_us_2 : 0.01s CPU ( 80 calls, 0.000 s avg) cegterg : 0.43s CPU ( 16 calls, 0.027 s avg) Called by *egterg: h_psi : 0.49s CPU ( 196 calls, 0.002 s avg) g_psi : 0.01s CPU ( 164 calls, 0.000 s avg) cdiaghg : 0.02s CPU ( 180 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.01s CPU ( 552 calls, 0.000 s avg) General routines calbec : 0.02s CPU ( 1020 calls, 0.000 s avg) cft3s : 1.28s CPU ( 4962 calls, 0.000 s avg) davcio : 0.00s CPU ( 266 calls, 0.000 s avg) Parallel routines PHONON : 2.22s CPU time, 2.27s wall time INITIALIZATION: phq_setup : 0.01s CPU phq_init : 0.04s CPU phq_init : 0.04s CPU init_vloc : 0.00s CPU ( 2 calls, 0.001 s avg) init_us_1 : 0.06s CPU ( 2 calls, 0.030 s avg) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU phqscf : 1.03s CPU dynmatrix : 0.00s CPU phqscf : 1.03s CPU solve_linter : 1.02s CPU drhodv : 0.00s CPU dynmat0 : 0.01s CPU dynmat_us : 0.01s CPU d2ionq : 0.00s CPU dynmat_us : 0.01s CPU phqscf : 1.03s CPU solve_linter : 1.02s CPU solve_linter : 1.02s CPU dvqpsi_us : 0.02s CPU ( 8 calls, 0.003 s avg) ortho : 0.00s CPU ( 40 calls, 0.000 s avg) cgsolve : 0.76s CPU ( 40 calls, 0.019 s avg) incdrhoscf : 0.10s CPU ( 40 calls, 0.003 s avg) vpsifft : 0.07s CPU ( 32 calls, 0.002 s avg) dv_of_drho : 0.01s CPU ( 5 calls, 0.001 s avg) mix_pot : 0.00s CPU ( 5 calls, 0.000 s avg) psymdvscf : 0.01s CPU ( 5 calls, 0.002 s avg) dvqpsi_us : 0.02s CPU ( 8 calls, 0.003 s avg) dvqpsi_us_on : 0.00s CPU ( 8 calls, 0.000 s avg) cgsolve : 0.76s CPU ( 40 calls, 0.019 s avg) ch_psi : 0.75s CPU ( 356 calls, 0.002 s avg) ch_psi : 0.75s CPU ( 356 calls, 0.002 s avg) h_psiq : 0.72s CPU ( 356 calls, 0.002 s avg) last : 0.03s CPU ( 356 calls, 0.000 s avg) h_psiq : 0.72s CPU ( 356 calls, 0.002 s avg) firstfft : 0.35s CPU ( 1295 calls, 0.000 s avg) secondfft : 0.32s CPU ( 1295 calls, 0.000 s avg) add_vuspsi : 0.01s CPU ( 552 calls, 0.000 s avg) incdrhoscf : 0.10s CPU ( 40 calls, 0.003 s avg) General routines calbec : 0.02s CPU ( 1020 calls, 0.000 s avg) cft3s : 1.28s CPU ( 4962 calls, 0.000 s avg) davcio : 0.00s CPU ( 266 calls, 0.000 s avg) write_rec : 0.04s CPU ( 6 calls, 0.006 s avg) PHonon/examples/GRID_example/reference/alas.phdos0000644000700200004540000002420712053145633021260 0ustar marsamoscm -0.7128E-05 0.0000E+00 0.1000E+01 0.6776E-06 0.2000E+01 0.2711E-05 0.3000E+01 0.6099E-05 0.4000E+01 0.1084E-04 0.5000E+01 0.1694E-04 0.6000E+01 0.2439E-04 0.7000E+01 0.3320E-04 0.8000E+01 0.4337E-04 0.9000E+01 0.5489E-04 0.1000E+02 0.6776E-04 0.1100E+02 0.8199E-04 0.1200E+02 0.9758E-04 0.1300E+02 0.1145E-03 0.1400E+02 0.1328E-03 0.1500E+02 0.1525E-03 0.1600E+02 0.1735E-03 0.1700E+02 0.1958E-03 0.1800E+02 0.2196E-03 0.1900E+02 0.2446E-03 0.2000E+02 0.2711E-03 0.2100E+02 0.2988E-03 0.2200E+02 0.3280E-03 0.2300E+02 0.3585E-03 0.2400E+02 0.3903E-03 0.2500E+02 0.4235E-03 0.2600E+02 0.4581E-03 0.2700E+02 0.4940E-03 0.2800E+02 0.5313E-03 0.2900E+02 0.5699E-03 0.3000E+02 0.6099E-03 0.3100E+02 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0.1361E-02 0.2140E+03 0.8767E-03 0.2150E+03 0.5069E-03 0.2160E+03 0.2514E-03 0.2170E+03 0.1051E-03 0.2180E+03 0.2461E-04 0.2190E+03 0.0000E+00 0.2200E+03 0.0000E+00 0.2210E+03 0.0000E+00 0.2220E+03 0.0000E+00 0.2230E+03 0.0000E+00 0.2240E+03 0.0000E+00 0.2250E+03 0.0000E+00 0.2260E+03 0.0000E+00 0.2270E+03 0.0000E+00 0.2280E+03 0.0000E+00 0.2290E+03 0.0000E+00 0.2300E+03 0.0000E+00 0.2310E+03 0.0000E+00 0.2320E+03 0.0000E+00 0.2330E+03 0.0000E+00 0.2340E+03 0.0000E+00 0.2350E+03 0.0000E+00 0.2360E+03 0.0000E+00 0.2370E+03 0.0000E+00 0.2380E+03 0.0000E+00 0.2390E+03 0.0000E+00 0.2400E+03 0.0000E+00 0.2410E+03 0.0000E+00 0.2420E+03 0.0000E+00 0.2430E+03 0.0000E+00 0.2440E+03 0.0000E+00 0.2450E+03 0.0000E+00 0.2460E+03 0.0000E+00 0.2470E+03 0.0000E+00 0.2480E+03 0.0000E+00 0.2490E+03 0.0000E+00 0.2500E+03 0.0000E+00 0.2510E+03 0.0000E+00 0.2520E+03 0.0000E+00 0.2530E+03 0.0000E+00 0.2540E+03 0.0000E+00 0.2550E+03 0.0000E+00 0.2560E+03 0.0000E+00 0.2570E+03 0.0000E+00 0.2580E+03 0.0000E+00 0.2590E+03 0.0000E+00 0.2600E+03 0.0000E+00 0.2610E+03 0.0000E+00 0.2620E+03 0.0000E+00 0.2630E+03 0.0000E+00 0.2640E+03 0.0000E+00 0.2650E+03 0.0000E+00 0.2660E+03 0.0000E+00 0.2670E+03 0.0000E+00 0.2680E+03 0.0000E+00 0.2690E+03 0.0000E+00 0.2700E+03 0.0000E+00 0.2710E+03 0.0000E+00 0.2720E+03 0.0000E+00 0.2730E+03 0.0000E+00 0.2740E+03 0.0000E+00 0.2750E+03 0.0000E+00 0.2760E+03 0.0000E+00 0.2770E+03 0.0000E+00 0.2780E+03 0.0000E+00 0.2790E+03 0.0000E+00 0.2800E+03 0.0000E+00 0.2810E+03 0.0000E+00 0.2820E+03 0.0000E+00 0.2830E+03 0.0000E+00 0.2840E+03 0.0000E+00 0.2850E+03 0.0000E+00 0.2860E+03 0.0000E+00 0.2870E+03 0.0000E+00 0.2880E+03 0.0000E+00 0.2890E+03 0.0000E+00 0.2900E+03 0.0000E+00 0.2910E+03 0.0000E+00 0.2920E+03 0.0000E+00 0.2930E+03 0.0000E+00 0.2940E+03 0.0000E+00 0.2950E+03 0.0000E+00 0.2960E+03 0.0000E+00 0.2970E+03 0.0000E+00 0.2980E+03 0.0000E+00 0.2990E+03 0.0000E+00 0.3000E+03 0.0000E+00 0.3010E+03 0.0000E+00 0.3020E+03 0.0000E+00 0.3030E+03 0.0000E+00 0.3040E+03 0.0000E+00 0.3050E+03 0.0000E+00 0.3060E+03 0.0000E+00 0.3070E+03 0.0000E+00 0.3080E+03 0.0000E+00 0.3090E+03 0.0000E+00 0.3100E+03 0.0000E+00 0.3110E+03 0.0000E+00 0.3120E+03 0.0000E+00 0.3130E+03 0.0000E+00 0.3140E+03 0.0000E+00 0.3150E+03 0.0000E+00 0.3160E+03 0.0000E+00 0.3170E+03 0.0000E+00 0.3180E+03 0.0000E+00 0.3190E+03 0.0000E+00 0.3200E+03 0.0000E+00 0.3210E+03 0.0000E+00 0.3220E+03 0.0000E+00 0.3230E+03 0.0000E+00 0.3240E+03 0.0000E+00 0.3250E+03 0.0000E+00 0.3260E+03 0.0000E+00 0.3270E+03 0.0000E+00 0.3280E+03 0.0000E+00 0.3290E+03 0.0000E+00 0.3300E+03 0.0000E+00 0.3310E+03 0.0000E+00 0.3320E+03 0.0000E+00 0.3330E+03 0.0000E+00 0.3340E+03 0.0000E+00 0.3350E+03 0.0000E+00 0.3360E+03 0.0000E+00 0.3370E+03 0.0000E+00 0.3380E+03 0.0000E+00 0.3390E+03 0.0000E+00 0.3400E+03 0.0000E+00 0.3410E+03 0.0000E+00 0.3420E+03 0.0000E+00 0.3430E+03 0.0000E+00 0.3440E+03 0.0000E+00 0.3450E+03 0.3779E-02 0.3460E+03 0.1581E-01 0.3470E+03 0.3611E-01 0.3480E+03 0.1244E+00 0.3490E+03 0.1022E+00 0.3500E+03 0.8503E-01 0.3510E+03 0.7823E-01 0.3520E+03 0.8079E-01 0.3530E+03 0.8315E-01 0.3540E+03 0.8549E-01 0.3550E+03 0.8782E-01 0.3560E+03 0.9013E-01 0.3570E+03 0.9243E-01 0.3580E+03 0.1048E+00 0.3590E+03 0.1114E+00 0.3600E+03 0.1054E+00 0.3610E+03 0.2297E+00 0.3620E+03 0.1195E+00 0.3630E+03 0.9736E-01 0.3640E+03 0.7439E-01 0.3650E+03 0.5426E-01 0.3660E+03 0.4736E-01 0.3670E+03 0.4223E-01 0.3680E+03 0.3757E-01 0.3690E+03 0.3305E-01 0.3700E+03 0.2847E-01 0.3710E+03 0.2439E-01 0.3720E+03 0.2392E-01 0.3730E+03 0.2432E-01 0.3740E+03 0.2558E-01 0.3750E+03 0.2770E-01 0.3760E+03 0.3081E-01 0.3770E+03 0.3640E-01 0.3780E+03 0.5939E-01 0.3790E+03 0.4311E-01 0.3800E+03 0.3911E-01 0.3810E+03 0.3655E-01 0.3820E+03 0.3475E-01 0.3830E+03 0.3300E-01 0.3840E+03 0.3145E-01 0.3850E+03 0.3008E-01 0.3860E+03 0.2887E-01 0.3870E+03 0.2773E-01 0.3880E+03 0.2667E-01 0.3890E+03 0.2567E-01 0.3900E+03 0.2475E-01 0.3910E+03 0.2389E-01 0.3920E+03 0.2311E-01 0.3930E+03 0.2239E-01 0.3940E+03 0.2148E-01 0.3950E+03 0.2050E-01 0.3960E+03 0.2027E-01 0.3970E+03 0.2182E-01 0.3980E+03 0.2237E-01 0.3990E+03 0.2091E-01 0.4000E+03 0.1778E-01 0.4010E+03 0.1631E-01 0.4020E+03 0.1490E-01 0.4030E+03 0.1356E-01 0.4040E+03 0.1228E-01 0.4050E+03 0.1108E-01 0.4060E+03 0.9937E-02 0.4070E+03 0.8864E-02 0.4080E+03 0.7868E-02 0.4090E+03 0.6975E-02 0.4100E+03 0.7606E-02 0.4110E+03 0.5712E-02 0.4120E+03 0.3076E-02 0.4130E+03 0.1559E-03 0.4140E+03 0.0000E+00 PHonon/examples/GRID_example/reference/output.4.30000644000700200004540000004041412053145633021065 0ustar marsamoscm Program PHONON v.4.2CVS starts on 13Nov2009 at 16:36: 3 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 4 to 4: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.0000000 0.5000000 0.0000000 RECOVER from restart file failed: file not found Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 531 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 24 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 2) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.2500000 k( 4) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 6) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 8) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0000000 k( 9) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 10) = ( 0.2500000 0.7500000 -0.2500000), wk = 0.0000000 k( 11) = ( 0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 12) = ( 0.2500000 1.2500000 0.2500000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 14) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 15) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.2500000 k( 16) = ( 0.7500000 0.2500000 -0.2500000), wk = 0.0000000 k( 17) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.2500000 k( 18) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.0000000 k( 19) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.2500000 k( 20) = ( 0.2500000 0.7500000 -0.7500000), wk = 0.0000000 k( 21) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 22) = ( -0.2500000 1.2500000 0.2500000), wk = 0.0000000 k( 23) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 24) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/4.3/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.07 secs per-process dynamical memory: 4.0 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 10.3 total cpu time spent up to now is 0.92 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 1.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500-0.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500 0.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 1.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 Writing output data file alas.save Modes are read from file bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.5000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 24 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -B_2 D_4 S_4 Done Representation 2 1 modes -A_1 D_1 S_1 Done Representation 3 1 modes -B_1 D_3 S_3 To be done Representation 4 1 modes -B_2 D_4 S_4 Not done in this run Representation 5 1 modes -B_2 D_4 S_4 Not done in this run Representation 6 1 modes -B_1 D_3 S_3 Not done in this run Compute atoms: 1, Alpha used in Ewald sum = 0.7000 PHONON : 1.46s CPU time, 1.49s wall time Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 1.7 secs av.it.: 4.9 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.109E-05 iter # 2 total cpu time : 2.0 secs av.it.: 8.4 thresh= 0.105E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.126E-06 iter # 3 total cpu time : 2.3 secs av.it.: 8.2 thresh= 0.355E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.660E-09 iter # 4 total cpu time : 2.6 secs av.it.: 8.0 thresh= 0.257E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.211E-10 iter # 5 total cpu time : 2.9 secs av.it.: 7.8 thresh= 0.460E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.376E-14 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 4 is not done init_run : 0.07s CPU electrons : 0.85s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.00s CPU Called by electrons: c_bands : 0.85s CPU v_of_rho : 0.00s CPU ( 2 calls, 0.002 s avg) Called by c_bands: init_us_2 : 0.02s CPU ( 120 calls, 0.000 s avg) cegterg : 0.65s CPU ( 24 calls, 0.027 s avg) Called by *egterg: h_psi : 0.73s CPU ( 296 calls, 0.002 s avg) g_psi : 0.02s CPU ( 248 calls, 0.000 s avg) cdiaghg : 0.03s CPU ( 272 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.02s CPU ( 833 calls, 0.000 s avg) General routines calbec : 0.04s CPU ( 1538 calls, 0.000 s avg) cft3s : 1.83s CPU ( 7280 calls, 0.000 s avg) davcio : 0.00s CPU ( 386 calls, 0.000 s avg) Parallel routines PHONON : 2.90s CPU time, 2.95s wall time INITIALIZATION: phq_setup : 0.01s CPU phq_init : 0.04s CPU phq_init : 0.04s CPU init_vloc : 0.00s CPU ( 2 calls, 0.001 s avg) init_us_1 : 0.06s CPU ( 2 calls, 0.029 s avg) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU phqscf : 1.43s CPU dynmatrix : 0.00s CPU phqscf : 1.43s CPU solve_linter : 1.42s CPU drhodv : 0.01s CPU dynmat0 : 0.01s CPU dynmat_us : 0.01s CPU d2ionq : 0.00s CPU dynmat_us : 0.01s CPU phqscf : 1.43s CPU solve_linter : 1.42s CPU solve_linter : 1.42s CPU dvqpsi_us : 0.03s CPU ( 12 calls, 0.003 s avg) ortho : 0.00s CPU ( 60 calls, 0.000 s avg) cgsolve : 1.07s CPU ( 60 calls, 0.018 s avg) incdrhoscf : 0.14s CPU ( 60 calls, 0.002 s avg) vpsifft : 0.11s CPU ( 48 calls, 0.002 s avg) dv_of_drho : 0.01s CPU ( 5 calls, 0.001 s avg) mix_pot : 0.01s CPU ( 5 calls, 0.001 s avg) psymdvscf : 0.01s CPU ( 5 calls, 0.001 s avg) dvqpsi_us : 0.03s CPU ( 12 calls, 0.003 s avg) dvqpsi_us_on : 0.00s CPU ( 12 calls, 0.000 s avg) cgsolve : 1.07s CPU ( 60 calls, 0.018 s avg) ch_psi : 1.06s CPU ( 537 calls, 0.002 s avg) ch_psi : 1.06s CPU ( 537 calls, 0.002 s avg) h_psiq : 1.02s CPU ( 537 calls, 0.002 s avg) last : 0.03s CPU ( 537 calls, 0.000 s avg) h_psiq : 1.02s CPU ( 537 calls, 0.002 s avg) firstfft : 0.48s CPU ( 1860 calls, 0.000 s avg) secondfft : 0.46s CPU ( 1860 calls, 0.000 s avg) add_vuspsi : 0.02s CPU ( 833 calls, 0.000 s avg) incdrhoscf : 0.14s CPU ( 60 calls, 0.002 s avg) General routines calbec : 0.04s CPU ( 1538 calls, 0.000 s avg) cft3s : 1.83s CPU ( 7280 calls, 0.000 s avg) davcio : 0.00s CPU ( 386 calls, 0.000 s avg) write_rec : 0.04s CPU ( 6 calls, 0.006 s avg) PHonon/examples/GRID_example/reference/output.2.20000644000700200004540000003747212053145633021074 0ustar marsamoscm Program PHONON v.4.2CVS starts on 13Nov2009 at 16:35:34 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 2 to 2: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = -0.2500000 0.2500000 -0.2500000 RECOVER from restart file failed: file not found Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 531 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 20 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1875000 k( 2) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.3750000 k( 4) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1875000 k( 8) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0000000 k( 9) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 10) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 11) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.1875000 k( 12) = ( -0.5000000 0.5000000 -1.0000000), wk = 0.0000000 k( 13) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.1875000 k( 14) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 15) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.3750000 k( 16) = ( -0.5000000 0.0000000 -1.0000000), wk = 0.0000000 k( 17) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1875000 k( 18) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0000000 k( 19) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1875000 k( 20) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 331, 4) NL pseudopotentials 0.04 Mb ( 331, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 331, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/2.2/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.08 secs per-process dynamical memory: 4.0 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 10.0 total cpu time spent up to now is 0.84 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.0000 0.5000 0.0000 band energies (ev): -6.1428 1.9398 3.7849 3.7849 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.0000 0.5000 0.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.5000 0.5000-0.5000 band energies (ev): -5.4216 -0.6402 4.3485 4.3485 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.5000 0.0000-0.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.0000 0.0000 0.0000 band energies (ev): -6.9795 5.1763 5.1763 5.1763 k =-0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.5000 0.5000-1.0000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k =-0.7500-0.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-1.0000 0.0000 0.0000 band energies (ev): -4.8214 -0.4470 2.9275 2.9275 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.5000 0.0000-1.0000 band energies (ev): -4.7849 -0.0517 1.7950 2.1911 k = 0.2500-0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.0000 0.0000 0.5000 band energies (ev): -6.1428 1.9398 3.7849 3.7849 k =-0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.5000 0.5000 0.5000 band energies (ev): -5.4216 -0.6402 4.3485 4.3485 Writing output data file alas.save Modes are read from file bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( -0.2500000 0.2500000 -0.2500000 ) 6 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 20 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 2 modes -E L_3 Done Representation 2 1 modes -E L_3 To be done Representation 3 2 modes -E L_3 Not done in this run Representation 4 1 modes -A_1 L_1 Not done in this run Compute atoms: 2, Alpha used in Ewald sum = 0.7000 PHONON : 1.35s CPU time, 1.39s wall time Representation # 2 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 1.6 secs av.it.: 6.2 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.308E-02 iter # 2 total cpu time : 1.8 secs av.it.: 7.6 thresh= 0.555E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.296E-01 iter # 3 total cpu time : 2.0 secs av.it.: 6.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.634E-05 iter # 4 total cpu time : 2.3 secs av.it.: 7.2 thresh= 0.252E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.140E-06 iter # 5 total cpu time : 2.5 secs av.it.: 7.6 thresh= 0.374E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.530E-08 iter # 6 total cpu time : 2.7 secs av.it.: 6.9 thresh= 0.728E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.480E-09 iter # 7 total cpu time : 3.0 secs av.it.: 7.3 thresh= 0.219E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.359E-10 iter # 8 total cpu time : 3.2 secs av.it.: 7.2 thresh= 0.599E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.172E-12 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 3 is not done init_run : 0.07s CPU electrons : 0.76s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.00s CPU Called by electrons: c_bands : 0.76s CPU v_of_rho : 0.00s CPU ( 2 calls, 0.002 s avg) Called by c_bands: init_us_2 : 0.02s CPU ( 130 calls, 0.000 s avg) cegterg : 0.60s CPU ( 20 calls, 0.030 s avg) Called by *egterg: h_psi : 0.68s CPU ( 240 calls, 0.003 s avg) g_psi : 0.01s CPU ( 200 calls, 0.000 s avg) cdiaghg : 0.02s CPU ( 220 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.02s CPU ( 919 calls, 0.000 s avg) General routines calbec : 0.05s CPU ( 1738 calls, 0.000 s avg) cft3s : 2.15s CPU ( 8233 calls, 0.000 s avg) davcio : 0.00s CPU ( 512 calls, 0.000 s avg) Parallel routines PHONON : 3.23s CPU time, 3.33s wall time INITIALIZATION: phq_setup : 0.01s CPU phq_init : 0.04s CPU phq_init : 0.04s CPU init_vloc : 0.00s CPU ( 2 calls, 0.001 s avg) init_us_1 : 0.06s CPU ( 2 calls, 0.029 s avg) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU phqscf : 1.87s CPU dynmatrix : 0.00s CPU phqscf : 1.87s CPU solve_linter : 1.86s CPU drhodv : 0.01s CPU dynmat0 : 0.01s CPU dynmat_us : 0.01s CPU d2ionq : 0.00s CPU dynmat_us : 0.01s CPU phqscf : 1.87s CPU solve_linter : 1.86s CPU solve_linter : 1.86s CPU dvqpsi_us : 0.03s CPU ( 10 calls, 0.003 s avg) ortho : 0.01s CPU ( 80 calls, 0.000 s avg) cgsolve : 1.39s CPU ( 80 calls, 0.017 s avg) incdrhoscf : 0.18s CPU ( 80 calls, 0.002 s avg) vpsifft : 0.16s CPU ( 70 calls, 0.002 s avg) dv_of_drho : 0.01s CPU ( 8 calls, 0.001 s avg) mix_pot : 0.01s CPU ( 8 calls, 0.001 s avg) psymdvscf : 0.02s CPU ( 8 calls, 0.003 s avg) dvqpsi_us : 0.03s CPU ( 10 calls, 0.003 s avg) dvqpsi_us_on : 0.00s CPU ( 10 calls, 0.000 s avg) cgsolve : 1.39s CPU ( 80 calls, 0.017 s avg) ch_psi : 1.37s CPU ( 679 calls, 0.002 s avg) ch_psi : 1.37s CPU ( 679 calls, 0.002 s avg) h_psiq : 1.31s CPU ( 679 calls, 0.002 s avg) last : 0.05s CPU ( 679 calls, 0.000 s avg) h_psiq : 1.31s CPU ( 679 calls, 0.002 s avg) firstfft : 0.64s CPU ( 2393 calls, 0.000 s avg) secondfft : 0.59s CPU ( 2393 calls, 0.000 s avg) add_vuspsi : 0.02s CPU ( 919 calls, 0.000 s avg) incdrhoscf : 0.18s CPU ( 80 calls, 0.002 s avg) General routines calbec : 0.05s CPU ( 1738 calls, 0.000 s avg) cft3s : 2.15s CPU ( 8233 calls, 0.000 s avg) davcio : 0.00s CPU ( 512 calls, 0.000 s avg) write_rec : 0.05s CPU ( 9 calls, 0.005 s avg) PHonon/examples/GRID_example/reference/output.3.30000644000700200004540000003330412053145633021064 0ustar marsamoscm Program PHONON v.4.2CVS starts on 13Nov2009 at 16:35:50 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 3 to 3: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.5000000 -0.5000000 0.5000000 RECOVER from restart file failed: file not found Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 537 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 10 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.3750000 k( 2) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.7500000 k( 4) = ( 0.7500000 -0.2500000 1.2500000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 6) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 7) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.3750000 k( 8) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 9) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.3750000 k( 10) = ( -0.2500000 -0.7500000 0.7500000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/3.3/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.07 secs per-process dynamical memory: 4.0 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 10.4 total cpu time spent up to now is 0.45 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500-0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.2500 1.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.7500-0.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.7500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 Writing output data file alas.save Modes are read from file bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.5000000 -0.5000000 0.5000000 ) 7 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 10 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 2 modes -E L_3 Done Representation 2 1 modes -E L_3 Done Representation 3 2 modes -E L_3 To be done Representation 4 1 modes -A_1 L_1 Not done in this run Compute atoms: 1, Alpha used in Ewald sum = 0.7000 PHONON : 0.96s CPU time, 1.00s wall time Representation # 3 modes # 4 5 Self-consistent Calculation iter # 1 total cpu time : 1.2 secs av.it.: 4.9 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.148E-06 iter # 2 total cpu time : 1.5 secs av.it.: 9.1 thresh= 0.385E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.889E-08 iter # 3 total cpu time : 1.7 secs av.it.: 8.9 thresh= 0.943E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.146E-09 iter # 4 total cpu time : 2.0 secs av.it.: 8.9 thresh= 0.121E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.752E-11 iter # 5 total cpu time : 2.3 secs av.it.: 8.2 thresh= 0.274E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.260E-14 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 4 is not done init_run : 0.07s CPU electrons : 0.38s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.00s CPU Called by electrons: c_bands : 0.38s CPU v_of_rho : 0.00s CPU ( 2 calls, 0.002 s avg) Called by c_bands: init_us_2 : 0.00s CPU ( 50 calls, 0.000 s avg) cegterg : 0.29s CPU ( 10 calls, 0.029 s avg) Called by *egterg: h_psi : 0.33s CPU ( 124 calls, 0.003 s avg) g_psi : 0.01s CPU ( 104 calls, 0.000 s avg) cdiaghg : 0.01s CPU ( 114 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.02s CPU ( 598 calls, 0.000 s avg) General routines calbec : 0.04s CPU ( 1162 calls, 0.000 s avg) cft3s : 1.42s CPU ( 5289 calls, 0.000 s avg) davcio : 0.00s CPU ( 251 calls, 0.000 s avg) Parallel routines PHONON : 2.33s CPU time, 2.40s wall time INITIALIZATION: phq_setup : 0.01s CPU phq_init : 0.04s CPU phq_init : 0.04s CPU init_vloc : 0.00s CPU ( 2 calls, 0.001 s avg) init_us_1 : 0.06s CPU ( 2 calls, 0.029 s avg) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU phqscf : 1.36s CPU dynmatrix : 0.00s CPU phqscf : 1.36s CPU solve_linter : 1.35s CPU drhodv : 0.01s CPU dynmat0 : 0.01s CPU dynmat_us : 0.00s CPU d2ionq : 0.00s CPU dynmat_us : 0.00s CPU phqscf : 1.36s CPU solve_linter : 1.35s CPU solve_linter : 1.35s CPU dvqpsi_us : 0.03s CPU ( 10 calls, 0.003 s avg) ortho : 0.00s CPU ( 50 calls, 0.000 s avg) cgsolve : 1.02s CPU ( 50 calls, 0.020 s avg) incdrhoscf : 0.13s CPU ( 50 calls, 0.003 s avg) vpsifft : 0.09s CPU ( 40 calls, 0.002 s avg) dv_of_drho : 0.01s CPU ( 10 calls, 0.001 s avg) mix_pot : 0.01s CPU ( 5 calls, 0.001 s avg) psymdvscf : 0.02s CPU ( 5 calls, 0.005 s avg) dvqpsi_us : 0.03s CPU ( 10 calls, 0.003 s avg) dvqpsi_us_on : 0.00s CPU ( 10 calls, 0.000 s avg) cgsolve : 1.02s CPU ( 50 calls, 0.020 s avg) ch_psi : 1.02s CPU ( 474 calls, 0.002 s avg) ch_psi : 1.02s CPU ( 474 calls, 0.002 s avg) h_psiq : 0.98s CPU ( 474 calls, 0.002 s avg) last : 0.03s CPU ( 474 calls, 0.000 s avg) h_psiq : 0.98s CPU ( 474 calls, 0.002 s avg) firstfft : 0.47s CPU ( 1682 calls, 0.000 s avg) secondfft : 0.44s CPU ( 1682 calls, 0.000 s avg) add_vuspsi : 0.02s CPU ( 598 calls, 0.000 s avg) incdrhoscf : 0.13s CPU ( 50 calls, 0.003 s avg) General routines calbec : 0.04s CPU ( 1162 calls, 0.000 s avg) cft3s : 1.42s CPU ( 5289 calls, 0.000 s avg) davcio : 0.00s CPU ( 251 calls, 0.000 s avg) write_rec : 0.03s CPU ( 6 calls, 0.005 s avg) PHonon/examples/GRID_example/reference/output.6.30000644000700200004540000004571412053145633021077 0ustar marsamoscm Program PHONON v.4.2CVS starts on 13Nov2009 at 16:37: 4 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 6 to 6: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.5000000 0.0000000 0.5000000 RECOVER from restart file failed: file not found Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 537 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 40 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 2) = ( 0.7500000 0.2500000 0.7500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 4) = ( 0.7500000 0.2500000 1.2500000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0000000 k( 7) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 8) = ( 0.7500000 -0.2500000 0.2500000), wk = 0.0000000 k( 9) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0625000 k( 10) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 11) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 12) = ( 0.7500000 0.2500000 0.2500000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 14) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0000000 k( 15) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 16) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0000000 k( 17) = ( 0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 18) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 19) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0625000 k( 20) = ( 0.7500000 0.7500000 0.7500000), wk = 0.0000000 k( 21) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0625000 k( 22) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0000000 k( 23) = ( 0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 24) = ( 0.7500000 -0.7500000 0.2500000), wk = 0.0000000 k( 25) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 26) = ( 1.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 27) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 28) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 29) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 30) = ( 0.7500000 0.2500000 -0.2500000), wk = 0.0000000 k( 31) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 32) = ( 0.7500000 -0.2500000 1.2500000), wk = 0.0000000 k( 33) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 34) = ( 0.2500000 0.2500000 1.2500000), wk = 0.0000000 k( 35) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 36) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0000000 k( 37) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0625000 k( 38) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 39) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0625000 k( 40) = ( 0.7500000 -0.7500000 0.7500000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/6.3/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.08 secs per-process dynamical memory: 4.0 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 10.3 total cpu time spent up to now is 1.49 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500 0.2500 1.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500-0.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500 0.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500-0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500 0.7500 0.7500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.2500 0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.2500-0.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500 0.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.2500 1.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500 1.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.7500 0.7500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 Writing output data file alas.save Modes are read from file bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.5000000 0.0000000 0.5000000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A'' Done Representation 2 1 modes -A'' Done Representation 3 1 modes -A' To be done Representation 4 1 modes -A' Not done in this run Representation 5 1 modes -A' Not done in this run Representation 6 1 modes -A' Not done in this run Compute atoms: 1, Alpha used in Ewald sum = 0.7000 PHONON : 2.08s CPU time, 2.12s wall time Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 2.4 secs av.it.: 4.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.675E-06 iter # 2 total cpu time : 2.9 secs av.it.: 8.5 thresh= 0.822E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.495E-07 iter # 3 total cpu time : 3.5 secs av.it.: 8.2 thresh= 0.223E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.583E-09 iter # 4 total cpu time : 3.9 secs av.it.: 7.7 thresh= 0.242E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.252E-10 iter # 5 total cpu time : 4.4 secs av.it.: 7.5 thresh= 0.502E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.420E-14 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 4 is not done init_run : 0.08s CPU electrons : 1.41s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.00s CPU Called by electrons: c_bands : 1.41s CPU v_of_rho : 0.00s CPU ( 2 calls, 0.002 s avg) Called by c_bands: init_us_2 : 0.03s CPU ( 200 calls, 0.000 s avg) cegterg : 1.08s CPU ( 40 calls, 0.027 s avg) Called by *egterg: h_psi : 1.22s CPU ( 492 calls, 0.002 s avg) g_psi : 0.03s CPU ( 412 calls, 0.000 s avg) cdiaghg : 0.06s CPU ( 452 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.03s CPU ( 1394 calls, 0.000 s avg) General routines calbec : 0.07s CPU ( 2576 calls, 0.000 s avg) cft3s : 3.08s CPU ( 12048 calls, 0.000 s avg) davcio : 0.00s CPU ( 626 calls, 0.000 s avg) Parallel routines PHONON : 4.44s CPU time, 4.52s wall time INITIALIZATION: phq_setup : 0.01s CPU phq_init : 0.05s CPU phq_init : 0.05s CPU init_vloc : 0.00s CPU ( 2 calls, 0.001 s avg) init_us_1 : 0.06s CPU ( 2 calls, 0.029 s avg) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU phqscf : 2.35s CPU dynmatrix : 0.00s CPU phqscf : 2.35s CPU solve_linter : 2.34s CPU drhodv : 0.01s CPU dynmat0 : 0.01s CPU dynmat_us : 0.01s CPU d2ionq : 0.00s CPU dynmat_us : 0.01s CPU phqscf : 2.35s CPU solve_linter : 2.34s CPU solve_linter : 2.34s CPU dvqpsi_us : 0.06s CPU ( 20 calls, 0.003 s avg) ortho : 0.00s CPU ( 100 calls, 0.000 s avg) cgsolve : 1.80s CPU ( 100 calls, 0.018 s avg) incdrhoscf : 0.23s CPU ( 100 calls, 0.002 s avg) vpsifft : 0.17s CPU ( 80 calls, 0.002 s avg) dv_of_drho : 0.01s CPU ( 5 calls, 0.001 s avg) mix_pot : 0.00s CPU ( 5 calls, 0.000 s avg) psymdvscf : 0.00s CPU ( 5 calls, 0.001 s avg) dvqpsi_us : 0.06s CPU ( 20 calls, 0.003 s avg) dvqpsi_us_on : 0.00s CPU ( 20 calls, 0.000 s avg) cgsolve : 1.80s CPU ( 100 calls, 0.018 s avg) ch_psi : 1.79s CPU ( 902 calls, 0.002 s avg) ch_psi : 1.79s CPU ( 902 calls, 0.002 s avg) h_psiq : 1.72s CPU ( 902 calls, 0.002 s avg) last : 0.06s CPU ( 902 calls, 0.000 s avg) h_psiq : 1.72s CPU ( 902 calls, 0.002 s avg) firstfft : 0.84s CPU ( 3072 calls, 0.000 s avg) secondfft : 0.76s CPU ( 3072 calls, 0.000 s avg) add_vuspsi : 0.03s CPU ( 1394 calls, 0.000 s avg) incdrhoscf : 0.23s CPU ( 100 calls, 0.002 s avg) General routines calbec : 0.07s CPU ( 2576 calls, 0.000 s avg) cft3s : 3.08s CPU ( 12048 calls, 0.000 s avg) davcio : 0.00s CPU ( 626 calls, 0.000 s avg) write_rec : 0.03s CPU ( 6 calls, 0.006 s avg) PHonon/examples/GRID_example/reference/alas.ph.out0000644000700200004540000022116712053145633021364 0ustar marsamoscm Program PHONON v.4.2CVS starts on 13Nov2009 at 16:37:47 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 8 / 8 q-points for this run, from 1 to 8: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.0000000 0.0000000 0.0000000 Restart after Electric Field calculation bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 25 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 2 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Electric field: Dielectric constant Born effective charges in two ways Atomic displacements: There are 2 irreducible representations Representation 1 3 modes -T_2 G_15 P_4 Done Representation 2 3 modes -T_2 G_15 P_4 Done PHONON : 0.42s CPU time, 0.43s wall time Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Dielectric constant in cartesian axis ( 13.742907370 0.000000000 0.000000000 ) ( 0.000000000 13.742907370 0.000000000 ) ( 0.000000000 0.000000000 13.742907370 ) Effective charges (d Force / dE) in cartesian axis atom 1 Al Ex ( 1.88286 0.00000 0.00000 ) Ey ( 0.00000 1.88286 0.00000 ) Ez ( 0.00000 0.00000 1.88286 ) atom 2 As Ex ( -3.23368 0.00000 0.00000 ) Ey ( 0.00000 -3.23368 0.00000 ) Ez ( 0.00000 0.00000 -3.23368 ) Effective charges (d P / du) in cartesian axis atom 1 Al Px ( 1.88300 0.00000 0.00000 ) Py ( 0.00000 1.88300 0.00000 ) Pz ( 0.00000 0.00000 1.88300 ) atom 2 As Px ( -3.23817 0.00000 0.00000 ) Py ( 0.00000 -3.23817 0.00000 ) Pz ( 0.00000 0.00000 -3.23817 ) Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** omega( 1) = 0.188428 [THz] = 6.285310 [cm-1] omega( 2) = 0.188428 [THz] = 6.285310 [cm-1] omega( 3) = 0.188428 [THz] = 6.285310 [cm-1] omega( 4) = 11.258389 [THz] = 375.541936 [cm-1] omega( 5) = 11.258389 [THz] = 375.541936 [cm-1] omega( 6) = 11.258389 [THz] = 375.541936 [cm-1] ************************************************************************** Mode symmetry, T_d (-43m) point group: omega( 1 - 3) = 6.3 [cm-1] --> T_2 G_15 P_4 I+R omega( 4 - 6) = 375.5 [cm-1] --> T_2 G_15 P_4 I+R ************************************************************************** Calculation of q = -0.2500000 0.2500000 -0.2500000 RECOVER from restart file failed: file not found Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 531 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 20 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1875000 k( 2) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.3750000 k( 4) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1875000 k( 8) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0000000 k( 9) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 10) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 11) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.1875000 k( 12) = ( -0.5000000 0.5000000 -1.0000000), wk = 0.0000000 k( 13) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.1875000 k( 14) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 15) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.3750000 k( 16) = ( -0.5000000 0.0000000 -1.0000000), wk = 0.0000000 k( 17) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1875000 k( 18) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0000000 k( 19) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1875000 k( 20) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 331, 4) NL pseudopotentials 0.04 Mb ( 331, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 331, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs Modes are read from file bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( -0.2500000 0.2500000 -0.2500000 ) 6 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 20 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 2 modes -E L_3 Done Representation 2 1 modes -E L_3 Done Representation 3 2 modes -E L_3 Done Representation 4 1 modes -A_1 L_1 Done PHONON : 0.51s CPU time, 0.53s wall time Number of q in the star = 4 List of q in the star: 1 -0.250000000 0.250000000 -0.250000000 2 0.250000000 0.250000000 0.250000000 3 0.250000000 -0.250000000 -0.250000000 4 -0.250000000 -0.250000000 0.250000000 In addition there is the -q list: 1 0.250000000 -0.250000000 0.250000000 2 -0.250000000 -0.250000000 -0.250000000 3 -0.250000000 0.250000000 0.250000000 4 0.250000000 0.250000000 -0.250000000 Diagonalizing the dynamical matrix q = ( -0.250000000 0.250000000 -0.250000000 ) ************************************************************************** omega( 1) = 1.765417 [THz] = 58.888358 [cm-1] omega( 2) = 1.765417 [THz] = 58.888358 [cm-1] omega( 3) = 4.536353 [THz] = 151.317471 [cm-1] omega( 4) = 11.004569 [THz] = 367.075334 [cm-1] omega( 5) = 11.004569 [THz] = 367.075334 [cm-1] omega( 6) = 12.136161 [THz] = 404.821443 [cm-1] ************************************************************************** Mode symmetry, C_3v (3m) point group: omega( 1 - 2) = 58.9 [cm-1] --> E L_3 omega( 3 - 3) = 151.3 [cm-1] --> A_1 L_1 omega( 4 - 5) = 367.1 [cm-1] --> E L_3 omega( 6 - 6) = 404.8 [cm-1] --> A_1 L_1 ************************************************************************** Calculation of q = 0.5000000 -0.5000000 0.5000000 RECOVER from restart file failed: file not found Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 537 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 10 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.3750000 k( 2) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.7500000 k( 4) = ( 0.7500000 -0.2500000 1.2500000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 6) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 7) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.3750000 k( 8) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 9) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.3750000 k( 10) = ( -0.2500000 -0.7500000 0.7500000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs Modes are read from file bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.5000000 -0.5000000 0.5000000 ) 7 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 10 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 2 modes -E L_3 Done Representation 2 1 modes -E L_3 Done Representation 3 2 modes -E L_3 Done Representation 4 1 modes -A_1 L_1 Done PHONON : 0.61s CPU time, 0.63s wall time Number of q in the star = 4 List of q in the star: 1 0.500000000 -0.500000000 0.500000000 2 -0.500000000 -0.500000000 -0.500000000 3 -0.500000000 0.500000000 0.500000000 4 0.500000000 0.500000000 -0.500000000 Diagonalizing the dynamical matrix q = ( 0.500000000 -0.500000000 0.500000000 ) ************************************************************************** omega( 1) = 2.019958 [THz] = 67.378980 [cm-1] omega( 2) = 2.019958 [THz] = 67.378980 [cm-1] omega( 3) = 6.496296 [THz] = 216.694540 [cm-1] omega( 4) = 10.940517 [THz] = 364.938780 [cm-1] omega( 5) = 10.940517 [THz] = 364.938780 [cm-1] omega( 6) = 11.550802 [THz] = 385.295856 [cm-1] ************************************************************************** Mode symmetry, C_3v (3m) point group: omega( 1 - 2) = 67.4 [cm-1] --> E L_3 omega( 3 - 3) = 216.7 [cm-1] --> A_1 L_1 omega( 4 - 5) = 364.9 [cm-1] --> E L_3 omega( 6 - 6) = 385.3 [cm-1] --> A_1 L_1 ************************************************************************** Calculation of q = 0.0000000 0.5000000 0.0000000 RECOVER from restart file failed: file not found Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 531 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 24 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 2) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.2500000 k( 4) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.1250000 k( 6) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 8) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0000000 k( 9) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 10) = ( 0.2500000 0.7500000 -0.2500000), wk = 0.0000000 k( 11) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.1250000 k( 12) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 13) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.2500000 k( 14) = ( -0.2500000 0.2500000 0.7500000), wk = 0.0000000 k( 15) = ( 0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 16) = ( 0.2500000 1.2500000 0.2500000), wk = 0.0000000 k( 17) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.2500000 k( 18) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.0000000 k( 19) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.2500000 k( 20) = ( 0.2500000 0.7500000 -0.7500000), wk = 0.0000000 k( 21) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 22) = ( -0.2500000 1.2500000 0.2500000), wk = 0.0000000 k( 23) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 24) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs Modes are read from file bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.5000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 24 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -B_2 D_4 S_4 Done Representation 2 1 modes -A_1 D_1 S_1 Done Representation 3 1 modes -B_2 D_4 S_4 Done Representation 4 1 modes -B_1 D_3 S_3 Done Representation 5 1 modes -B_2 D_4 S_4 Done Representation 6 1 modes -B_1 D_3 S_3 Done PHONON : 0.72s CPU time, 0.74s wall time Number of q in the star = 6 List of q in the star: 1 0.000000000 0.500000000 0.000000000 2 -0.500000000 0.000000000 0.000000000 3 0.000000000 0.000000000 -0.500000000 4 0.500000000 0.000000000 0.000000000 5 0.000000000 -0.500000000 0.000000000 6 0.000000000 0.000000000 0.500000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.500000000 0.000000000 ) ************************************************************************** omega( 1) = 2.424111 [THz] = 80.860185 [cm-1] omega( 2) = 2.424111 [THz] = 80.860185 [cm-1] omega( 3) = 4.608393 [THz] = 153.720461 [cm-1] omega( 4) = 10.666428 [THz] = 355.796098 [cm-1] omega( 5) = 10.666428 [THz] = 355.796098 [cm-1] omega( 6) = 12.370796 [THz] = 412.648065 [cm-1] ************************************************************************** Mode symmetry, C_2v (mm2) point group: omega( 1 - 2) = 80.9 [cm-1] --> B_1 D_3 S_3 omega( 1 - 2) = 80.9 [cm-1] --> B_2 D_4 S_4 omega( 3 - 3) = 153.7 [cm-1] --> A_1 D_1 S_1 omega( 4 - 5) = 355.8 [cm-1] --> B_1 D_3 S_3 omega( 4 - 5) = 355.8 [cm-1] --> B_2 D_4 S_4 omega( 6 - 6) = 412.6 [cm-1] --> A_1 D_1 S_1 ************************************************************************** Calculation of q = 0.7500000 -0.2500000 0.7500000 RECOVER from restart file failed: file not found Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 97 645 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 40 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 2) = ( 1.0000000 0.0000000 1.0000000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 4) = ( 1.0000000 0.0000000 1.5000000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.5000000 -0.5000000 1.0000000), wk = 0.0000000 k( 9) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0625000 k( 10) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0000000 k( 11) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 12) = ( 1.0000000 0.0000000 0.5000000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 14) = ( 1.0000000 -0.5000000 1.0000000), wk = 0.0000000 k( 15) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 16) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0000000 k( 17) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.1250000 k( 18) = ( 0.5000000 -1.0000000 1.0000000), wk = 0.0000000 k( 19) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 20) = ( 0.5000000 -0.5000000 1.5000000), wk = 0.0000000 k( 21) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.1250000 k( 22) = ( 0.0000000 -0.5000000 1.0000000), wk = 0.0000000 k( 23) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0625000 k( 24) = ( 1.0000000 0.5000000 1.0000000), wk = 0.0000000 k( 25) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0625000 k( 26) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0000000 k( 27) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 28) = ( 0.5000000 -0.5000000 0.0000000), wk = 0.0000000 k( 29) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 30) = ( 1.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 31) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 32) = ( 1.0000000 -0.5000000 1.5000000), wk = 0.0000000 k( 33) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 34) = ( 0.5000000 0.0000000 1.5000000), wk = 0.0000000 k( 35) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 36) = ( 0.5000000 0.5000000 1.0000000), wk = 0.0000000 k( 37) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0625000 k( 38) = ( 0.5000000 -1.0000000 0.5000000), wk = 0.0000000 k( 39) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0625000 k( 40) = ( 1.0000000 -1.0000000 1.0000000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 331, 4) NL pseudopotentials 0.04 Mb ( 331, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 331, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs Modes are read from file bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.7500000 -0.2500000 0.7500000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A'' Done Representation 2 1 modes -A'' Done Representation 3 1 modes -A' Done Representation 4 1 modes -A' Done Representation 5 1 modes -A' Done Representation 6 1 modes -A' Done PHONON : 0.82s CPU time, 0.84s wall time Number of q in the star = 12 List of q in the star: 1 0.750000000 -0.250000000 0.750000000 2 -0.750000000 -0.250000000 -0.750000000 3 0.250000000 -0.750000000 0.750000000 4 0.750000000 -0.750000000 0.250000000 5 -0.250000000 -0.750000000 -0.750000000 6 -0.750000000 0.250000000 0.750000000 7 0.750000000 0.750000000 -0.250000000 8 -0.750000000 -0.750000000 -0.250000000 9 -0.750000000 0.750000000 0.250000000 10 0.750000000 0.250000000 -0.750000000 11 -0.250000000 0.750000000 0.750000000 12 0.250000000 0.750000000 -0.750000000 In addition there is the -q list: 1 -0.750000000 0.250000000 -0.750000000 2 0.750000000 0.250000000 0.750000000 3 -0.250000000 0.750000000 -0.750000000 4 -0.750000000 0.750000000 -0.250000000 5 0.250000000 0.750000000 0.750000000 6 0.750000000 -0.250000000 -0.750000000 7 -0.750000000 -0.750000000 0.250000000 8 0.750000000 0.750000000 0.250000000 9 0.750000000 -0.750000000 -0.250000000 10 -0.750000000 -0.250000000 0.750000000 11 0.250000000 -0.750000000 -0.750000000 12 -0.250000000 -0.750000000 0.750000000 Diagonalizing the dynamical matrix q = ( 0.750000000 -0.250000000 0.750000000 ) ************************************************************************** omega( 1) = 2.623814 [THz] = 87.521605 [cm-1] omega( 2) = 3.806660 [THz] = 126.977357 [cm-1] omega( 3) = 5.904902 [THz] = 196.967641 [cm-1] omega( 4) = 10.568699 [THz] = 352.536211 [cm-1] omega( 5) = 10.588192 [THz] = 353.186404 [cm-1] omega( 6) = 11.477358 [THz] = 382.846004 [cm-1] ************************************************************************** Mode symmetry, C_s (m) point group: omega( 1 - 1) = 87.5 [cm-1] --> A'' omega( 2 - 2) = 127.0 [cm-1] --> A' omega( 3 - 3) = 197.0 [cm-1] --> A' omega( 4 - 4) = 352.5 [cm-1] --> A'' omega( 5 - 5) = 353.2 [cm-1] --> A' omega( 6 - 6) = 382.8 [cm-1] --> A' ************************************************************************** Calculation of q = 0.5000000 0.0000000 0.5000000 RECOVER from restart file failed: file not found Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 537 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 40 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 2) = ( 0.7500000 0.2500000 0.7500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 4) = ( 0.7500000 0.2500000 1.2500000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.0000000 k( 9) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0625000 k( 10) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 11) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 12) = ( 0.7500000 0.2500000 0.2500000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 14) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0000000 k( 15) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 16) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0000000 k( 17) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.1250000 k( 18) = ( 0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 19) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 20) = ( 0.2500000 -0.2500000 1.2500000), wk = 0.0000000 k( 21) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.1250000 k( 22) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.0000000 k( 23) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0625000 k( 24) = ( 0.7500000 0.7500000 0.7500000), wk = 0.0000000 k( 25) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0625000 k( 26) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0000000 k( 27) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 28) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 29) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 30) = ( 0.7500000 0.2500000 -0.2500000), wk = 0.0000000 k( 31) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 32) = ( 0.7500000 -0.2500000 1.2500000), wk = 0.0000000 k( 33) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 34) = ( 0.2500000 0.2500000 1.2500000), wk = 0.0000000 k( 35) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 36) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0000000 k( 37) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0625000 k( 38) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 39) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0625000 k( 40) = ( 0.7500000 -0.7500000 0.7500000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs Modes are read from file bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.5000000 0.0000000 0.5000000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A'' Done Representation 2 1 modes -A'' Done Representation 3 1 modes -A' Done Representation 4 1 modes -A' Done Representation 5 1 modes -A' Done Representation 6 1 modes -A' Done PHONON : 0.93s CPU time, 0.95s wall time Number of q in the star = 12 List of q in the star: 1 0.500000000 0.000000000 0.500000000 2 -0.500000000 0.000000000 -0.500000000 3 0.000000000 -0.500000000 0.500000000 4 0.500000000 -0.500000000 0.000000000 5 0.000000000 -0.500000000 -0.500000000 6 -0.500000000 0.000000000 0.500000000 7 0.500000000 0.500000000 0.000000000 8 -0.500000000 -0.500000000 0.000000000 9 -0.500000000 0.500000000 0.000000000 10 0.500000000 0.000000000 -0.500000000 11 0.000000000 0.500000000 0.500000000 12 0.000000000 0.500000000 -0.500000000 Diagonalizing the dynamical matrix q = ( 0.500000000 0.000000000 0.500000000 ) ************************************************************************** omega( 1) = 2.518007 [THz] = 83.992229 [cm-1] omega( 2) = 3.827126 [THz] = 127.660034 [cm-1] omega( 3) = 5.427841 [THz] = 181.054503 [cm-1] omega( 4) = 10.717985 [THz] = 357.515883 [cm-1] omega( 5) = 10.737325 [THz] = 358.160988 [cm-1] omega( 6) = 11.301673 [THz] = 376.985736 [cm-1] ************************************************************************** Mode symmetry, C_s (m) point group: omega( 1 - 1) = 84.0 [cm-1] --> A'' omega( 2 - 2) = 127.7 [cm-1] --> A' omega( 3 - 3) = 181.1 [cm-1] --> A' omega( 4 - 4) = 357.5 [cm-1] --> A' omega( 5 - 5) = 358.2 [cm-1] --> A'' omega( 6 - 6) = 377.0 [cm-1] --> A' ************************************************************************** Calculation of q = 0.0000000 -1.0000000 0.0000000 RECOVER from restart file failed: file not found Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 91 609 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 6 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000 k( 2) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 1.0000000 k( 4) = ( 0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( 0.2500000 -0.7500000 -0.2500000), wk = 0.5000000 k( 6) = ( 0.2500000 -1.7500000 -0.2500000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs Modes are read from file bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 -1.0000000 0.0000000 ) 9 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 6 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -E X_5 W_3 Done Representation 2 1 modes -E X_5 W_3 Done Representation 3 2 modes -E X_5 W_3 Done Representation 4 2 modes -E X_5 W_3 Done PHONON : 1.02s CPU time, 1.05s wall time Number of q in the star = 3 List of q in the star: 1 0.000000000 -1.000000000 0.000000000 2 0.000000000 0.000000000 -1.000000000 3 -1.000000000 0.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 -1.000000000 0.000000000 ) ************************************************************************** omega( 1) = 2.847289 [THz] = 94.975979 [cm-1] omega( 2) = 2.847289 [THz] = 94.975979 [cm-1] omega( 3) = 6.566933 [THz] = 219.050747 [cm-1] omega( 4) = 10.442674 [THz] = 348.332430 [cm-1] omega( 5) = 10.442674 [THz] = 348.332430 [cm-1] omega( 6) = 12.209744 [THz] = 407.275919 [cm-1] ************************************************************************** Mode symmetry, D_2d (-42m) point group: omega( 1 - 2) = 95.0 [cm-1] --> E X_5 W_3 omega( 3 - 3) = 219.1 [cm-1] --> A_1 X_1 W_1 omega( 4 - 5) = 348.3 [cm-1] --> E X_5 W_3 omega( 6 - 6) = 407.3 [cm-1] --> B_2 X_3 W_2 ************************************************************************** Calculation of q = -0.5000000 -1.0000000 0.0000000 RECOVER from restart file failed: file not found Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 91 609 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 16 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.2500000 k( 2) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.2500000 k( 4) = ( -0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.2500000 k( 6) = ( -0.7500000 -1.2500000 -0.2500000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.2500000 k( 8) = ( -0.7500000 -1.2500000 0.7500000), wk = 0.0000000 k( 9) = ( 0.7500000 0.2500000 0.2500000), wk = 0.2500000 k( 10) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 11) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.2500000 k( 12) = ( -0.7500000 -1.2500000 -0.7500000), wk = 0.0000000 k( 13) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.2500000 k( 14) = ( -0.2500000 -0.7500000 -0.7500000), wk = 0.0000000 k( 15) = ( 0.7500000 -0.2500000 0.2500000), wk = 0.2500000 k( 16) = ( 0.2500000 -1.2500000 0.2500000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs Modes are read from file bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( -0.5000000 -1.0000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 16 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -E W_4 Done Representation 2 1 modes -E* W_2 Done Representation 3 1 modes -B W_3 Done Representation 4 1 modes -B W_3 Done Representation 5 1 modes -B W_3 Done Representation 6 1 modes -B W_3 Done PHONON : 1.13s CPU time, 1.17s wall time Number of q in the star = 6 List of q in the star: 1 -0.500000000 -1.000000000 0.000000000 2 0.500000000 1.000000000 0.000000000 3 0.000000000 -1.000000000 -0.500000000 4 0.000000000 1.000000000 0.500000000 5 0.000000000 -0.500000000 -1.000000000 6 0.000000000 0.500000000 1.000000000 Diagonalizing the dynamical matrix q = ( -0.500000000 -1.000000000 0.000000000 ) ************************************************************************** omega( 1) = 3.748772 [THz] = 125.046403 [cm-1] omega( 2) = 4.018842 [THz] = 134.055016 [cm-1] omega( 3) = 5.967925 [THz] = 199.069866 [cm-1] omega( 4) = 10.536946 [THz] = 351.477025 [cm-1] omega( 5) = 10.643734 [THz] = 355.039101 [cm-1] omega( 6) = 10.758518 [THz] = 358.867933 [cm-1] ************************************************************************** Mode symmetry, S_4 (-4) point group: omega( 1 - 1) = 125.0 [cm-1] --> B W_3 omega( 2 - 2) = 134.1 [cm-1] --> E W_4 omega( 3 - 3) = 199.1 [cm-1] --> A W_1 omega( 4 - 4) = 351.5 [cm-1] --> B W_3 omega( 5 - 5) = 355.0 [cm-1] --> E* W_2 omega( 6 - 6) = 358.9 [cm-1] --> E W_4 ************************************************************************** init_run : 0.51s CPU ( 7 calls, 0.072 s avg) Called by init_run: wfcinit : 0.00s CPU ( 7 calls, 0.000 s avg) potinit : 0.03s CPU ( 7 calls, 0.004 s avg) Called by electrons: v_of_rho : 0.01s CPU ( 8 calls, 0.002 s avg) Called by c_bands: Called by *egterg: Called by h_psi: General routines cft3s : 0.01s CPU ( 24 calls, 0.000 s avg) Parallel routines PHONON : 1.14s CPU time, 1.21s wall time INITIALIZATION: phq_setup : 0.08s CPU ( 8 calls, 0.010 s avg) init_vloc : 0.01s CPU ( 8 calls, 0.001 s avg) init_us_1 : 0.23s CPU ( 8 calls, 0.029 s avg) DYNAMICAL MATRIX: phqscf : 0.00s CPU ( 8 calls, 0.000 s avg) dynmatrix : 0.01s CPU ( 8 calls, 0.002 s avg) phqscf : 0.00s CPU ( 8 calls, 0.000 s avg) phqscf : 0.00s CPU ( 8 calls, 0.000 s avg) General routines cft3s : 0.01s CPU ( 24 calls, 0.000 s avg) PHonon/examples/GRID_example/reference/output.5.40000644000700200004540000004567412053145633021104 0ustar marsamoscm Program PHONON v.4.2CVS starts on 13Nov2009 at 16:36:33 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 5 to 5: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.7500000 -0.2500000 0.7500000 RECOVER from restart file failed: file not found Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 97 645 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 40 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 2) = ( 1.0000000 0.0000000 1.0000000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 4) = ( 1.0000000 0.0000000 1.5000000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0000000 k( 7) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 8) = ( 1.0000000 -0.5000000 0.5000000), wk = 0.0000000 k( 9) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0625000 k( 10) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0000000 k( 11) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 12) = ( 1.0000000 0.0000000 0.5000000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 14) = ( 1.0000000 -0.5000000 1.0000000), wk = 0.0000000 k( 15) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 16) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0000000 k( 17) = ( 0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 18) = ( 1.0000000 -0.5000000 0.0000000), wk = 0.0000000 k( 19) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0625000 k( 20) = ( 1.0000000 0.5000000 1.0000000), wk = 0.0000000 k( 21) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0625000 k( 22) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0000000 k( 23) = ( 0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 24) = ( 1.0000000 -1.0000000 0.5000000), wk = 0.0000000 k( 25) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 26) = ( 1.5000000 -0.5000000 0.5000000), wk = 0.0000000 k( 27) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 28) = ( 0.5000000 -0.5000000 0.0000000), wk = 0.0000000 k( 29) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 30) = ( 1.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 31) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 32) = ( 1.0000000 -0.5000000 1.5000000), wk = 0.0000000 k( 33) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 34) = ( 0.5000000 0.0000000 1.5000000), wk = 0.0000000 k( 35) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 36) = ( 0.5000000 0.5000000 1.0000000), wk = 0.0000000 k( 37) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0625000 k( 38) = ( 0.5000000 -1.0000000 0.5000000), wk = 0.0000000 k( 39) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0625000 k( 40) = ( 1.0000000 -1.0000000 1.0000000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 331, 4) NL pseudopotentials 0.04 Mb ( 331, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 331, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/5.4/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.08 secs per-process dynamical memory: 4.0 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 9.9 total cpu time spent up to now is 1.55 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 1.0000 0.0000 1.0000 band energies (ev): -4.8214 -0.4470 2.9275 2.9275 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000 0.0000 1.5000 band energies (ev): -4.7849 -0.0517 1.7950 2.1911 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.5000 0.0000 0.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 1.0000-0.5000 0.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.5000-0.5000 0.5000 band energies (ev): -5.4216 -0.6402 4.3485 4.3485 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 1.0000 0.0000 0.5000 band energies (ev): -4.7849 -0.0517 1.7950 2.1911 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 1.0000-0.5000 1.0000 band energies (ev): -6.1428 1.9398 3.7849 3.7849 k =-0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000 0.0000 0.0000 band energies (ev): -6.1428 1.9398 3.7849 3.7849 k = 0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000-0.5000 0.0000 band energies (ev): -4.7849 -0.0517 1.7950 2.1911 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000 0.5000 1.0000 band energies (ev): -6.1428 1.9398 3.7849 3.7849 k =-0.2500 0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000 0.5000 0.5000 band energies (ev): -5.4216 -0.6402 4.3485 4.3485 k = 0.2500-0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000-1.0000 0.5000 band energies (ev): -6.1428 1.9398 3.7849 3.7849 k = 0.7500-0.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.5000-0.5000 0.5000 band energies (ev): -5.4216 -0.6402 4.3485 4.3485 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000-0.5000 0.0000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k = 0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000 0.0000 0.0000 band energies (ev): -4.8214 -0.4470 2.9275 2.9275 k = 0.2500-0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000-0.5000 1.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k =-0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000 0.0000 1.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k =-0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000 0.5000 1.0000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k =-0.2500-0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000-1.0000 0.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000-1.0000 1.0000 band energies (ev): -6.9795 5.1763 5.1763 5.1763 Writing output data file alas.save Modes are read from file bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.7500000 -0.2500000 0.7500000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A'' Done Representation 2 1 modes -A'' Done Representation 3 1 modes -A' Done Representation 4 1 modes -A' To be done Representation 5 1 modes -A' Not done in this run Representation 6 1 modes -A' Not done in this run Compute atoms: 2, Alpha used in Ewald sum = 0.7000 PHONON : 2.14s CPU time, 2.17s wall time Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 2.6 secs av.it.: 5.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.102E-04 iter # 2 total cpu time : 3.1 secs av.it.: 8.4 thresh= 0.320E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.164E-05 iter # 3 total cpu time : 3.7 secs av.it.: 8.2 thresh= 0.128E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.397E-09 iter # 4 total cpu time : 4.3 secs av.it.: 8.1 thresh= 0.199E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.144E-10 iter # 5 total cpu time : 4.8 secs av.it.: 8.2 thresh= 0.379E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.569E-13 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 5 is not done init_run : 0.07s CPU electrons : 1.47s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.00s CPU Called by electrons: c_bands : 1.47s CPU v_of_rho : 0.00s CPU ( 2 calls, 0.002 s avg) Called by c_bands: init_us_2 : 0.03s CPU ( 200 calls, 0.000 s avg) cegterg : 1.12s CPU ( 40 calls, 0.028 s avg) Called by *egterg: h_psi : 1.29s CPU ( 477 calls, 0.003 s avg) g_psi : 0.03s CPU ( 397 calls, 0.000 s avg) cdiaghg : 0.05s CPU ( 437 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.03s CPU ( 1421 calls, 0.000 s avg) General routines calbec : 0.07s CPU ( 2645 calls, 0.000 s avg) cft3s : 3.46s CPU ( 12320 calls, 0.000 s avg) davcio : 0.00s CPU ( 626 calls, 0.000 s avg) Parallel routines PHONON : 4.83s CPU time, 4.90s wall time INITIALIZATION: phq_setup : 0.01s CPU phq_init : 0.05s CPU phq_init : 0.05s CPU init_vloc : 0.00s CPU ( 2 calls, 0.000 s avg) init_us_1 : 0.06s CPU ( 2 calls, 0.029 s avg) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU phqscf : 2.69s CPU dynmatrix : 0.00s CPU phqscf : 2.69s CPU solve_linter : 2.67s CPU drhodv : 0.01s CPU dynmat0 : 0.01s CPU dynmat_us : 0.01s CPU d2ionq : 0.00s CPU dynmat_us : 0.01s CPU phqscf : 2.69s CPU solve_linter : 2.67s CPU solve_linter : 2.67s CPU dvqpsi_us : 0.06s CPU ( 20 calls, 0.003 s avg) ortho : 0.01s CPU ( 100 calls, 0.000 s avg) cgsolve : 2.09s CPU ( 100 calls, 0.021 s avg) incdrhoscf : 0.26s CPU ( 100 calls, 0.003 s avg) vpsifft : 0.19s CPU ( 80 calls, 0.002 s avg) dv_of_drho : 0.00s CPU ( 5 calls, 0.001 s avg) mix_pot : 0.00s CPU ( 5 calls, 0.001 s avg) psymdvscf : 0.00s CPU ( 5 calls, 0.001 s avg) dvqpsi_us : 0.06s CPU ( 20 calls, 0.003 s avg) dvqpsi_us_on : 0.00s CPU ( 20 calls, 0.000 s avg) cgsolve : 2.09s CPU ( 100 calls, 0.021 s avg) ch_psi : 2.07s CPU ( 944 calls, 0.002 s avg) ch_psi : 2.07s CPU ( 944 calls, 0.002 s avg) h_psiq : 1.99s CPU ( 944 calls, 0.002 s avg) last : 0.06s CPU ( 944 calls, 0.000 s avg) h_psiq : 1.99s CPU ( 944 calls, 0.002 s avg) firstfft : 0.96s CPU ( 3231 calls, 0.000 s avg) secondfft : 0.92s CPU ( 3231 calls, 0.000 s avg) add_vuspsi : 0.03s CPU ( 1421 calls, 0.000 s avg) incdrhoscf : 0.26s CPU ( 100 calls, 0.003 s avg) General routines calbec : 0.07s CPU ( 2645 calls, 0.000 s avg) cft3s : 3.46s CPU ( 12320 calls, 0.000 s avg) davcio : 0.00s CPU ( 626 calls, 0.000 s avg) write_rec : 0.04s CPU ( 6 calls, 0.006 s avg) PHonon/examples/GRID_example/reference/output.4.50000644000700200004540000004035412053145633021072 0ustar marsamoscm Program PHONON v.4.2CVS starts on 13Nov2009 at 16:36:10 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 4 to 4: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.0000000 0.5000000 0.0000000 RECOVER from restart file failed: file not found Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 531 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 24 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 2) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.2500000 k( 4) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 6) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 8) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0000000 k( 9) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 10) = ( 0.2500000 0.7500000 -0.2500000), wk = 0.0000000 k( 11) = ( 0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 12) = ( 0.2500000 1.2500000 0.2500000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 14) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 15) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.2500000 k( 16) = ( 0.7500000 0.2500000 -0.2500000), wk = 0.0000000 k( 17) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.2500000 k( 18) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.0000000 k( 19) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.2500000 k( 20) = ( 0.2500000 0.7500000 -0.7500000), wk = 0.0000000 k( 21) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 22) = ( -0.2500000 1.2500000 0.2500000), wk = 0.0000000 k( 23) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 24) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/4.5/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.07 secs per-process dynamical memory: 4.0 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 10.3 total cpu time spent up to now is 0.91 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 1.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500-0.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500 0.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 1.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 Writing output data file alas.save Modes are read from file bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.5000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 24 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -B_2 D_4 S_4 Done Representation 2 1 modes -A_1 D_1 S_1 Done Representation 3 1 modes -B_1 D_3 S_3 Done Representation 4 1 modes -B_2 D_4 S_4 Done Representation 5 1 modes -B_2 D_4 S_4 To be done Representation 6 1 modes -B_1 D_3 S_3 Not done in this run Compute atoms: 2, Alpha used in Ewald sum = 0.7000 PHONON : 1.46s CPU time, 1.50s wall time Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 1.7 secs av.it.: 5.7 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.877E-05 iter # 2 total cpu time : 2.0 secs av.it.: 8.4 thresh= 0.296E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.118E-05 iter # 3 total cpu time : 2.3 secs av.it.: 8.1 thresh= 0.109E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.385E-09 iter # 4 total cpu time : 2.7 secs av.it.: 8.0 thresh= 0.196E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.153E-10 iter # 5 total cpu time : 3.0 secs av.it.: 8.2 thresh= 0.391E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.666E-13 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 6 is not done init_run : 0.07s CPU electrons : 0.84s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.00s CPU Called by electrons: c_bands : 0.84s CPU v_of_rho : 0.00s CPU ( 2 calls, 0.002 s avg) Called by c_bands: init_us_2 : 0.02s CPU ( 120 calls, 0.000 s avg) cegterg : 0.64s CPU ( 24 calls, 0.027 s avg) Called by *egterg: h_psi : 0.71s CPU ( 296 calls, 0.002 s avg) g_psi : 0.02s CPU ( 248 calls, 0.000 s avg) cdiaghg : 0.04s CPU ( 272 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.01s CPU ( 847 calls, 0.000 s avg) General routines calbec : 0.05s CPU ( 1566 calls, 0.000 s avg) cft3s : 1.91s CPU ( 7414 calls, 0.000 s avg) davcio : 0.00s CPU ( 386 calls, 0.000 s avg) Parallel routines PHONON : 2.99s CPU time, 3.07s wall time INITIALIZATION: phq_setup : 0.01s CPU phq_init : 0.04s CPU phq_init : 0.04s CPU init_vloc : 0.00s CPU ( 2 calls, 0.001 s avg) init_us_1 : 0.06s CPU ( 2 calls, 0.030 s avg) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU phqscf : 1.52s CPU dynmatrix : 0.00s CPU phqscf : 1.52s CPU solve_linter : 1.51s CPU drhodv : 0.01s CPU dynmat0 : 0.01s CPU dynmat_us : 0.01s CPU d2ionq : 0.00s CPU dynmat_us : 0.01s CPU phqscf : 1.52s CPU solve_linter : 1.51s CPU solve_linter : 1.51s CPU dvqpsi_us : 0.03s CPU ( 12 calls, 0.003 s avg) ortho : 0.00s CPU ( 60 calls, 0.000 s avg) cgsolve : 1.17s CPU ( 60 calls, 0.019 s avg) incdrhoscf : 0.14s CPU ( 60 calls, 0.002 s avg) vpsifft : 0.10s CPU ( 48 calls, 0.002 s avg) dv_of_drho : 0.01s CPU ( 5 calls, 0.002 s avg) mix_pot : 0.00s CPU ( 5 calls, 0.001 s avg) psymdvscf : 0.00s CPU ( 5 calls, 0.001 s avg) dvqpsi_us : 0.03s CPU ( 12 calls, 0.003 s avg) dvqpsi_us_on : 0.00s CPU ( 12 calls, 0.000 s avg) cgsolve : 1.17s CPU ( 60 calls, 0.019 s avg) ch_psi : 1.16s CPU ( 551 calls, 0.002 s avg) ch_psi : 1.16s CPU ( 551 calls, 0.002 s avg) h_psiq : 1.10s CPU ( 551 calls, 0.002 s avg) last : 0.05s CPU ( 551 calls, 0.000 s avg) h_psiq : 1.10s CPU ( 551 calls, 0.002 s avg) firstfft : 0.52s CPU ( 1927 calls, 0.000 s avg) secondfft : 0.50s CPU ( 1927 calls, 0.000 s avg) add_vuspsi : 0.01s CPU ( 847 calls, 0.000 s avg) incdrhoscf : 0.14s CPU ( 60 calls, 0.002 s avg) General routines calbec : 0.05s CPU ( 1566 calls, 0.000 s avg) cft3s : 1.91s CPU ( 7414 calls, 0.000 s avg) davcio : 0.00s CPU ( 386 calls, 0.000 s avg) write_rec : 0.04s CPU ( 6 calls, 0.006 s avg) PHonon/examples/GRID_example/reference/output.3.40000644000700200004540000003422212053145633021065 0ustar marsamoscm Program PHONON v.4.2CVS starts on 13Nov2009 at 16:35:53 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 3 to 3: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.5000000 -0.5000000 0.5000000 RECOVER from restart file failed: file not found Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 537 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 10 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.3750000 k( 2) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.7500000 k( 4) = ( 0.7500000 -0.2500000 1.2500000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 6) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 7) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.3750000 k( 8) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 9) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.3750000 k( 10) = ( -0.2500000 -0.7500000 0.7500000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/3.4/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.07 secs per-process dynamical memory: 4.0 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 10.4 total cpu time spent up to now is 0.43 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500-0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.2500 1.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.7500-0.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.7500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 Writing output data file alas.save Modes are read from file bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.5000000 -0.5000000 0.5000000 ) 7 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 10 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 2 modes -E L_3 Done Representation 2 1 modes -E L_3 Done Representation 3 2 modes -E L_3 Done Representation 4 1 modes -A_1 L_1 To be done Compute atoms: 1, Alpha used in Ewald sum = 0.7000 PHONON : 0.93s CPU time, 0.96s wall time Representation # 4 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 1.0 secs av.it.: 5.4 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.580E-04 iter # 2 total cpu time : 1.2 secs av.it.: 8.2 thresh= 0.762E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.145E-03 iter # 3 total cpu time : 1.3 secs av.it.: 7.4 thresh= 0.120E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.675E-06 iter # 4 total cpu time : 1.4 secs av.it.: 7.6 thresh= 0.822E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.399E-08 iter # 5 total cpu time : 1.6 secs av.it.: 7.8 thresh= 0.632E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.716E-10 iter # 6 total cpu time : 1.7 secs av.it.: 8.4 thresh= 0.846E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.124E-11 iter # 7 total cpu time : 1.8 secs av.it.: 8.0 thresh= 0.111E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.233E-13 End of self-consistent calculation Convergence has been achieved Number of q in the star = 4 List of q in the star: 1 0.500000000 -0.500000000 0.500000000 2 -0.500000000 -0.500000000 -0.500000000 3 -0.500000000 0.500000000 0.500000000 4 0.500000000 0.500000000 -0.500000000 init_run : 0.07s CPU electrons : 0.35s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.00s CPU Called by electrons: c_bands : 0.35s CPU v_of_rho : 0.00s CPU ( 2 calls, 0.002 s avg) Called by c_bands: init_us_2 : 0.01s CPU ( 60 calls, 0.000 s avg) cegterg : 0.27s CPU ( 10 calls, 0.027 s avg) Called by *egterg: h_psi : 0.31s CPU ( 124 calls, 0.002 s avg) g_psi : 0.01s CPU ( 104 calls, 0.000 s avg) cdiaghg : 0.02s CPU ( 114 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.01s CPU ( 429 calls, 0.000 s avg) General routines calbec : 0.02s CPU ( 804 calls, 0.000 s avg) cft3s : 0.98s CPU ( 3875 calls, 0.000 s avg) davcio : 0.00s CPU ( 250 calls, 0.000 s avg) Parallel routines PHONON : 1.84s CPU time, 1.89s wall time INITIALIZATION: phq_setup : 0.01s CPU phq_init : 0.04s CPU phq_init : 0.04s CPU init_vloc : 0.00s CPU ( 2 calls, 0.000 s avg) init_us_1 : 0.06s CPU ( 2 calls, 0.029 s avg) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU phqscf : 0.90s CPU dynmatrix : 0.00s CPU phqscf : 0.90s CPU solve_linter : 0.89s CPU drhodv : 0.00s CPU dynmat0 : 0.01s CPU dynmat_us : 0.00s CPU d2ionq : 0.00s CPU dynmat_us : 0.00s CPU phqscf : 0.90s CPU solve_linter : 0.89s CPU solve_linter : 0.89s CPU dvqpsi_us : 0.01s CPU ( 5 calls, 0.003 s avg) ortho : 0.00s CPU ( 35 calls, 0.000 s avg) cgsolve : 0.65s CPU ( 35 calls, 0.018 s avg) incdrhoscf : 0.09s CPU ( 35 calls, 0.002 s avg) vpsifft : 0.06s CPU ( 30 calls, 0.002 s avg) dv_of_drho : 0.01s CPU ( 7 calls, 0.001 s avg) mix_pot : 0.01s CPU ( 7 calls, 0.001 s avg) psymdvscf : 0.02s CPU ( 7 calls, 0.003 s avg) dvqpsi_us : 0.01s CPU ( 5 calls, 0.003 s avg) dvqpsi_us_on : 0.00s CPU ( 5 calls, 0.000 s avg) cgsolve : 0.65s CPU ( 35 calls, 0.018 s avg) ch_psi : 0.64s CPU ( 305 calls, 0.002 s avg) ch_psi : 0.64s CPU ( 305 calls, 0.002 s avg) h_psiq : 0.61s CPU ( 305 calls, 0.002 s avg) last : 0.03s CPU ( 305 calls, 0.000 s avg) h_psiq : 0.61s CPU ( 305 calls, 0.002 s avg) firstfft : 0.29s CPU ( 1102 calls, 0.000 s avg) secondfft : 0.27s CPU ( 1102 calls, 0.000 s avg) add_vuspsi : 0.01s CPU ( 429 calls, 0.000 s avg) incdrhoscf : 0.09s CPU ( 35 calls, 0.002 s avg) General routines calbec : 0.02s CPU ( 804 calls, 0.000 s avg) cft3s : 0.98s CPU ( 3875 calls, 0.000 s avg) davcio : 0.00s CPU ( 250 calls, 0.000 s avg) write_rec : 0.04s CPU ( 8 calls, 0.005 s avg) PHonon/examples/GRID_example/reference/output.8.10000644000700200004540000003561612053145633021077 0ustar marsamoscm Program PHONON v.4.2CVS starts on 13Nov2009 at 16:37:33 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 8 to 8: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = -0.5000000 -1.0000000 0.0000000 RECOVER from restart file failed: file not found Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 91 609 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 16 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.2500000 k( 2) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.2500000 k( 4) = ( -0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.2500000 k( 6) = ( -0.7500000 -1.2500000 -0.2500000), wk = 0.0000000 k( 7) = ( 0.2500000 0.7500000 0.2500000), wk = 0.2500000 k( 8) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 9) = ( 0.7500000 0.2500000 0.2500000), wk = 0.2500000 k( 10) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 11) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.2500000 k( 12) = ( -0.7500000 -1.2500000 -0.7500000), wk = 0.0000000 k( 13) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.2500000 k( 14) = ( -0.2500000 -0.7500000 -0.7500000), wk = 0.0000000 k( 15) = ( 0.7500000 -0.2500000 0.2500000), wk = 0.2500000 k( 16) = ( 0.2500000 -1.2500000 0.2500000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/8.1/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.07 secs per-process dynamical memory: 4.0 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 10.2 total cpu time spent up to now is 0.64 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.2500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.7500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.7500-1.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500 0.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.7500-1.2500-0.7500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.7500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-1.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 Writing output data file alas.save Modes are read from file bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( -0.5000000 -1.0000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 16 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -E W_4 To be done Representation 2 1 modes -E* W_2 Not done in this run Representation 3 1 modes -B W_3 Not done in this run Representation 4 1 modes -B W_3 Not done in this run Representation 5 1 modes -B W_3 Not done in this run Representation 6 1 modes -B W_3 Not done in this run Compute atoms: 1, Alpha used in Ewald sum = 0.7000 PHONON : 1.18s CPU time, 1.23s wall time Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 1.3 secs av.it.: 5.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.774E-05 iter # 2 total cpu time : 1.6 secs av.it.: 9.2 thresh= 0.278E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.340E-05 iter # 3 total cpu time : 1.8 secs av.it.: 8.2 thresh= 0.184E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.978E-09 iter # 4 total cpu time : 2.0 secs av.it.: 8.2 thresh= 0.313E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.159E-10 iter # 5 total cpu time : 2.2 secs av.it.: 8.2 thresh= 0.398E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.422E-13 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 2 is not done init_run : 0.07s CPU electrons : 0.57s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.00s CPU Called by electrons: c_bands : 0.57s CPU v_of_rho : 0.00s CPU ( 2 calls, 0.002 s avg) Called by c_bands: init_us_2 : 0.01s CPU ( 80 calls, 0.000 s avg) cegterg : 0.44s CPU ( 16 calls, 0.027 s avg) Called by *egterg: h_psi : 0.49s CPU ( 196 calls, 0.003 s avg) g_psi : 0.01s CPU ( 164 calls, 0.000 s avg) cdiaghg : 0.02s CPU ( 180 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.01s CPU ( 558 calls, 0.000 s avg) General routines calbec : 0.03s CPU ( 1032 calls, 0.000 s avg) cft3s : 1.30s CPU ( 5030 calls, 0.000 s avg) davcio : 0.00s CPU ( 266 calls, 0.000 s avg) Parallel routines PHONON : 2.23s CPU time, 2.30s wall time INITIALIZATION: phq_setup : 0.01s CPU phq_init : 0.04s CPU phq_init : 0.04s CPU init_vloc : 0.00s CPU ( 2 calls, 0.001 s avg) init_us_1 : 0.06s CPU ( 2 calls, 0.029 s avg) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU phqscf : 1.05s CPU dynmatrix : 0.00s CPU phqscf : 1.05s CPU solve_linter : 1.03s CPU drhodv : 0.01s CPU dynmat0 : 0.01s CPU dynmat_us : 0.00s CPU d2ionq : 0.00s CPU dynmat_us : 0.00s CPU phqscf : 1.05s CPU solve_linter : 1.03s CPU solve_linter : 1.03s CPU dvqpsi_us : 0.02s CPU ( 8 calls, 0.003 s avg) ortho : 0.00s CPU ( 40 calls, 0.000 s avg) cgsolve : 0.78s CPU ( 40 calls, 0.020 s avg) incdrhoscf : 0.09s CPU ( 40 calls, 0.002 s avg) vpsifft : 0.07s CPU ( 32 calls, 0.002 s avg) dv_of_drho : 0.01s CPU ( 5 calls, 0.002 s avg) mix_pot : 0.00s CPU ( 5 calls, 0.001 s avg) psymdvscf : 0.01s CPU ( 5 calls, 0.002 s avg) dvqpsi_us : 0.02s CPU ( 8 calls, 0.003 s avg) dvqpsi_us_on : 0.00s CPU ( 8 calls, 0.000 s avg) cgsolve : 0.78s CPU ( 40 calls, 0.020 s avg) ch_psi : 0.77s CPU ( 362 calls, 0.002 s avg) ch_psi : 0.77s CPU ( 362 calls, 0.002 s avg) h_psiq : 0.75s CPU ( 362 calls, 0.002 s avg) last : 0.02s CPU ( 362 calls, 0.000 s avg) h_psiq : 0.75s CPU ( 362 calls, 0.002 s avg) firstfft : 0.36s CPU ( 1329 calls, 0.000 s avg) secondfft : 0.34s CPU ( 1329 calls, 0.000 s avg) add_vuspsi : 0.01s CPU ( 558 calls, 0.000 s avg) incdrhoscf : 0.09s CPU ( 40 calls, 0.002 s avg) General routines calbec : 0.03s CPU ( 1032 calls, 0.000 s avg) cft3s : 1.30s CPU ( 5030 calls, 0.000 s avg) davcio : 0.00s CPU ( 266 calls, 0.000 s avg) write_rec : 0.04s CPU ( 6 calls, 0.006 s avg) PHonon/examples/GRID_example/reference/q2r.out0000644000700200004540000000705712053145633020542 0ustar marsamoscm reading grid info from file alas.dyn0 reading force constants from file alas.dyn1 macroscopic fields = T 13.74291 0.00000 0.00000 0.00000 13.74291 0.00000 0.00000 0.00000 13.74291 na= 1 1.88286 0.00000 0.00000 0.00000 1.88286 0.00000 0.00000 0.00000 1.88286 na= 2 -3.23368 0.00000 0.00000 0.00000 -3.23368 0.00000 0.00000 0.00000 -3.23368 nqs= 1 q= 0.00000000 0.00000000 0.00000000 reading force constants from file alas.dyn2 nqs= 8 q= -0.25000000 0.25000000 -0.25000000 q= 0.25000000 -0.25000000 0.25000000 q= 0.25000000 0.25000000 0.25000000 q= -0.25000000 -0.25000000 -0.25000000 q= 0.25000000 -0.25000000 -0.25000000 q= -0.25000000 0.25000000 0.25000000 q= -0.25000000 -0.25000000 0.25000000 q= 0.25000000 0.25000000 -0.25000000 reading force constants from file alas.dyn3 nqs= 4 q= 0.50000000 -0.50000000 0.50000000 q= -0.50000000 -0.50000000 -0.50000000 q= -0.50000000 0.50000000 0.50000000 q= 0.50000000 0.50000000 -0.50000000 reading force constants from file alas.dyn4 nqs= 6 q= 0.00000000 0.50000000 0.00000000 q= -0.50000000 0.00000000 0.00000000 q= 0.00000000 0.00000000 -0.50000000 q= 0.50000000 0.00000000 0.00000000 q= 0.00000000 -0.50000000 0.00000000 q= 0.00000000 0.00000000 0.50000000 reading force constants from file alas.dyn5 nqs= 24 q= 0.75000000 -0.25000000 0.75000000 q= -0.75000000 0.25000000 -0.75000000 q= -0.75000000 -0.25000000 -0.75000000 q= 0.75000000 0.25000000 0.75000000 q= 0.25000000 -0.75000000 0.75000000 q= -0.25000000 0.75000000 -0.75000000 q= 0.75000000 -0.75000000 0.25000000 q= -0.75000000 0.75000000 -0.25000000 q= -0.25000000 -0.75000000 -0.75000000 q= 0.25000000 0.75000000 0.75000000 q= -0.75000000 0.25000000 0.75000000 q= 0.75000000 -0.25000000 -0.75000000 q= 0.75000000 0.75000000 -0.25000000 q= -0.75000000 -0.75000000 0.25000000 q= -0.75000000 -0.75000000 -0.25000000 q= 0.75000000 0.75000000 0.25000000 q= -0.75000000 0.75000000 0.25000000 q= 0.75000000 -0.75000000 -0.25000000 q= 0.75000000 0.25000000 -0.75000000 q= -0.75000000 -0.25000000 0.75000000 q= -0.25000000 0.75000000 0.75000000 q= 0.25000000 -0.75000000 -0.75000000 q= 0.25000000 0.75000000 -0.75000000 q= -0.25000000 -0.75000000 0.75000000 reading force constants from file alas.dyn6 nqs= 12 q= 0.50000000 0.00000000 0.50000000 q= -0.50000000 0.00000000 -0.50000000 q= 0.00000000 -0.50000000 0.50000000 q= 0.50000000 -0.50000000 0.00000000 q= 0.00000000 -0.50000000 -0.50000000 q= -0.50000000 0.00000000 0.50000000 q= 0.50000000 0.50000000 0.00000000 q= -0.50000000 -0.50000000 0.00000000 q= -0.50000000 0.50000000 0.00000000 q= 0.50000000 0.00000000 -0.50000000 q= 0.00000000 0.50000000 0.50000000 q= 0.00000000 0.50000000 -0.50000000 reading force constants from file alas.dyn7 nqs= 3 q= 0.00000000 -1.00000000 0.00000000 q= 0.00000000 0.00000000 -1.00000000 q= -1.00000000 0.00000000 0.00000000 reading force constants from file alas.dyn8 nqs= 6 q= -0.50000000 -1.00000000 0.00000000 q= 0.50000000 1.00000000 0.00000000 q= 0.00000000 -1.00000000 -0.50000000 q= 0.00000000 1.00000000 0.50000000 q= 0.00000000 -0.50000000 -1.00000000 q= 0.00000000 0.50000000 1.00000000 q-space grid ok, #points = 64 fft-check success (sum of imaginary terms < 10^-12) PHonon/examples/GRID_example/reference/output.4.40000644000700200004540000004121012053145633021061 0ustar marsamoscm Program PHONON v.4.2CVS starts on 13Nov2009 at 16:36: 6 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 4 to 4: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.0000000 0.5000000 0.0000000 RECOVER from restart file failed: file not found Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 531 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 24 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 2) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.2500000 k( 4) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 6) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 8) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0000000 k( 9) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 10) = ( 0.2500000 0.7500000 -0.2500000), wk = 0.0000000 k( 11) = ( 0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 12) = ( 0.2500000 1.2500000 0.2500000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 14) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 15) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.2500000 k( 16) = ( 0.7500000 0.2500000 -0.2500000), wk = 0.0000000 k( 17) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.2500000 k( 18) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.0000000 k( 19) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.2500000 k( 20) = ( 0.2500000 0.7500000 -0.7500000), wk = 0.0000000 k( 21) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 22) = ( -0.2500000 1.2500000 0.2500000), wk = 0.0000000 k( 23) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 24) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/4.4/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.07 secs per-process dynamical memory: 4.0 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 10.3 total cpu time spent up to now is 0.92 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 1.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500-0.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500 0.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 1.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 Writing output data file alas.save Modes are read from file bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.5000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 24 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -B_2 D_4 S_4 Done Representation 2 1 modes -A_1 D_1 S_1 Done Representation 3 1 modes -B_1 D_3 S_3 Done Representation 4 1 modes -B_2 D_4 S_4 To be done Representation 5 1 modes -B_2 D_4 S_4 Not done in this run Representation 6 1 modes -B_1 D_3 S_3 Not done in this run Compute atoms: 1, Alpha used in Ewald sum = 0.7000 PHONON : 1.46s CPU time, 1.49s wall time Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 1.7 secs av.it.: 5.7 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.375E-03 iter # 2 total cpu time : 2.0 secs av.it.: 7.9 thresh= 0.194E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.291E-02 iter # 3 total cpu time : 2.3 secs av.it.: 6.7 thresh= 0.539E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.569E-06 iter # 4 total cpu time : 2.6 secs av.it.: 7.8 thresh= 0.754E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.565E-08 iter # 5 total cpu time : 2.9 secs av.it.: 8.7 thresh= 0.751E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.113E-09 iter # 6 total cpu time : 3.3 secs av.it.: 8.1 thresh= 0.106E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.465E-09 iter # 7 total cpu time : 3.6 secs av.it.: 7.1 thresh= 0.216E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.961E-11 iter # 8 total cpu time : 3.8 secs av.it.: 7.3 thresh= 0.310E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.216E-13 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 5 is not done init_run : 0.07s CPU electrons : 0.84s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.00s CPU Called by electrons: c_bands : 0.84s CPU v_of_rho : 0.00s CPU ( 2 calls, 0.002 s avg) Called by c_bands: init_us_2 : 0.03s CPU ( 156 calls, 0.000 s avg) cegterg : 0.65s CPU ( 24 calls, 0.027 s avg) Called by *egterg: h_psi : 0.73s CPU ( 296 calls, 0.002 s avg) g_psi : 0.02s CPU ( 248 calls, 0.000 s avg) cdiaghg : 0.03s CPU ( 272 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.02s CPU ( 1156 calls, 0.000 s avg) General routines calbec : 0.05s CPU ( 2184 calls, 0.000 s avg) cft3s : 2.66s CPU ( 10121 calls, 0.000 s avg) davcio : 0.00s CPU ( 602 calls, 0.000 s avg) Parallel routines PHONON : 3.87s CPU time, 3.94s wall time INITIALIZATION: phq_setup : 0.01s CPU phq_init : 0.04s CPU phq_init : 0.04s CPU init_vloc : 0.00s CPU ( 2 calls, 0.001 s avg) init_us_1 : 0.06s CPU ( 2 calls, 0.029 s avg) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU phqscf : 2.40s CPU dynmatrix : 0.00s CPU phqscf : 2.40s CPU solve_linter : 2.39s CPU drhodv : 0.01s CPU dynmat0 : 0.01s CPU dynmat_us : 0.01s CPU d2ionq : 0.00s CPU dynmat_us : 0.01s CPU phqscf : 2.40s CPU solve_linter : 2.39s CPU solve_linter : 2.39s CPU dvqpsi_us : 0.03s CPU ( 12 calls, 0.003 s avg) ortho : 0.00s CPU ( 96 calls, 0.000 s avg) cgsolve : 1.83s CPU ( 96 calls, 0.019 s avg) incdrhoscf : 0.23s CPU ( 96 calls, 0.002 s avg) vpsifft : 0.19s CPU ( 84 calls, 0.002 s avg) dv_of_drho : 0.01s CPU ( 8 calls, 0.001 s avg) mix_pot : 0.01s CPU ( 8 calls, 0.001 s avg) psymdvscf : 0.01s CPU ( 8 calls, 0.002 s avg) dvqpsi_us : 0.03s CPU ( 12 calls, 0.003 s avg) dvqpsi_us_on : 0.00s CPU ( 12 calls, 0.000 s avg) cgsolve : 1.83s CPU ( 96 calls, 0.019 s avg) ch_psi : 1.81s CPU ( 860 calls, 0.002 s avg) ch_psi : 1.81s CPU ( 860 calls, 0.002 s avg) h_psiq : 1.73s CPU ( 860 calls, 0.002 s avg) last : 0.07s CPU ( 860 calls, 0.000 s avg) h_psiq : 1.73s CPU ( 860 calls, 0.002 s avg) firstfft : 0.85s CPU ( 2988 calls, 0.000 s avg) secondfft : 0.78s CPU ( 2988 calls, 0.000 s avg) add_vuspsi : 0.02s CPU ( 1156 calls, 0.000 s avg) incdrhoscf : 0.23s CPU ( 96 calls, 0.002 s avg) General routines calbec : 0.05s CPU ( 2184 calls, 0.000 s avg) cft3s : 2.66s CPU ( 10121 calls, 0.000 s avg) davcio : 0.00s CPU ( 602 calls, 0.000 s avg) write_rec : 0.05s CPU ( 9 calls, 0.006 s avg) PHonon/examples/GRID_example/reference/output.2.30000644000700200004540000003664212053145633021073 0ustar marsamoscm Program PHONON v.4.2CVS starts on 13Nov2009 at 16:35:38 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 2 to 2: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = -0.2500000 0.2500000 -0.2500000 RECOVER from restart file failed: file not found Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 531 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 20 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1875000 k( 2) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.3750000 k( 4) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1875000 k( 8) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0000000 k( 9) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 10) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 11) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.1875000 k( 12) = ( -0.5000000 0.5000000 -1.0000000), wk = 0.0000000 k( 13) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.1875000 k( 14) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 15) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.3750000 k( 16) = ( -0.5000000 0.0000000 -1.0000000), wk = 0.0000000 k( 17) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1875000 k( 18) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0000000 k( 19) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1875000 k( 20) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 331, 4) NL pseudopotentials 0.04 Mb ( 331, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 331, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/2.3/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.07 secs per-process dynamical memory: 4.0 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 10.0 total cpu time spent up to now is 0.85 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.0000 0.5000 0.0000 band energies (ev): -6.1428 1.9398 3.7849 3.7849 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.0000 0.5000 0.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.5000 0.5000-0.5000 band energies (ev): -5.4216 -0.6402 4.3485 4.3485 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.5000 0.0000-0.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.0000 0.0000 0.0000 band energies (ev): -6.9795 5.1763 5.1763 5.1763 k =-0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.5000 0.5000-1.0000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k =-0.7500-0.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-1.0000 0.0000 0.0000 band energies (ev): -4.8214 -0.4470 2.9275 2.9275 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.5000 0.0000-1.0000 band energies (ev): -4.7849 -0.0517 1.7950 2.1911 k = 0.2500-0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.0000 0.0000 0.5000 band energies (ev): -6.1428 1.9398 3.7849 3.7849 k =-0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.5000 0.5000 0.5000 band energies (ev): -5.4216 -0.6402 4.3485 4.3485 Writing output data file alas.save Modes are read from file bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( -0.2500000 0.2500000 -0.2500000 ) 6 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 20 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 2 modes -E L_3 Done Representation 2 1 modes -E L_3 Done Representation 3 2 modes -E L_3 To be done Representation 4 1 modes -A_1 L_1 Not done in this run Compute atoms: 1, Alpha used in Ewald sum = 0.7000 PHONON : 1.37s CPU time, 1.40s wall time Representation # 3 modes # 4 5 Self-consistent Calculation iter # 1 total cpu time : 1.7 secs av.it.: 5.1 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.111E-06 iter # 2 total cpu time : 2.3 secs av.it.: 9.4 thresh= 0.333E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.449E-08 iter # 3 total cpu time : 2.9 secs av.it.: 9.2 thresh= 0.670E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.132E-09 iter # 4 total cpu time : 3.5 secs av.it.: 9.1 thresh= 0.115E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.694E-11 iter # 5 total cpu time : 4.1 secs av.it.: 8.8 thresh= 0.263E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.115E-14 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 4 is not done init_run : 0.07s CPU electrons : 0.78s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.00s CPU Called by electrons: c_bands : 0.77s CPU v_of_rho : 0.00s CPU ( 2 calls, 0.001 s avg) Called by c_bands: init_us_2 : 0.01s CPU ( 100 calls, 0.000 s avg) cegterg : 0.61s CPU ( 20 calls, 0.030 s avg) Called by *egterg: h_psi : 0.69s CPU ( 240 calls, 0.003 s avg) g_psi : 0.02s CPU ( 200 calls, 0.000 s avg) cdiaghg : 0.03s CPU ( 220 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.02s CPU ( 1221 calls, 0.000 s avg) General routines calbec : 0.07s CPU ( 2382 calls, 0.000 s avg) cft3s : 2.91s CPU ( 10761 calls, 0.000 s avg) davcio : 0.00s CPU ( 476 calls, 0.000 s avg) Parallel routines PHONON : 4.11s CPU time, 4.17s wall time INITIALIZATION: phq_setup : 0.01s CPU phq_init : 0.04s CPU phq_init : 0.04s CPU init_vloc : 0.00s CPU ( 2 calls, 0.001 s avg) init_us_1 : 0.06s CPU ( 2 calls, 0.030 s avg) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU phqscf : 2.73s CPU dynmatrix : 0.00s CPU phqscf : 2.73s CPU solve_linter : 2.72s CPU drhodv : 0.01s CPU dynmat0 : 0.01s CPU dynmat_us : 0.01s CPU d2ionq : 0.00s CPU dynmat_us : 0.01s CPU phqscf : 2.73s CPU solve_linter : 2.72s CPU solve_linter : 2.72s CPU dvqpsi_us : 0.06s CPU ( 20 calls, 0.003 s avg) ortho : 0.01s CPU ( 100 calls, 0.000 s avg) cgsolve : 2.13s CPU ( 100 calls, 0.021 s avg) incdrhoscf : 0.25s CPU ( 100 calls, 0.003 s avg) vpsifft : 0.19s CPU ( 80 calls, 0.002 s avg) dv_of_drho : 0.01s CPU ( 10 calls, 0.001 s avg) mix_pot : 0.01s CPU ( 5 calls, 0.002 s avg) psymdvscf : 0.02s CPU ( 5 calls, 0.004 s avg) dvqpsi_us : 0.06s CPU ( 20 calls, 0.003 s avg) dvqpsi_us_on : 0.00s CPU ( 20 calls, 0.000 s avg) cgsolve : 2.13s CPU ( 100 calls, 0.021 s avg) ch_psi : 2.11s CPU ( 981 calls, 0.002 s avg) ch_psi : 2.11s CPU ( 981 calls, 0.002 s avg) h_psiq : 2.03s CPU ( 981 calls, 0.002 s avg) last : 0.07s CPU ( 981 calls, 0.000 s avg) h_psiq : 2.03s CPU ( 981 calls, 0.002 s avg) firstfft : 0.98s CPU ( 3489 calls, 0.000 s avg) secondfft : 0.91s CPU ( 3489 calls, 0.000 s avg) add_vuspsi : 0.02s CPU ( 1221 calls, 0.000 s avg) incdrhoscf : 0.25s CPU ( 100 calls, 0.003 s avg) General routines calbec : 0.07s CPU ( 2382 calls, 0.000 s avg) cft3s : 2.91s CPU ( 10761 calls, 0.000 s avg) davcio : 0.00s CPU ( 476 calls, 0.000 s avg) write_rec : 0.03s CPU ( 6 calls, 0.005 s avg) PHonon/examples/GRID_example/reference/output.6.50000644000700200004540000004667412053145633021107 0ustar marsamoscm Program PHONON v.4.2CVS starts on 13Nov2009 at 16:37:13 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 6 to 6: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.5000000 0.0000000 0.5000000 RECOVER from restart file failed: file not found Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 537 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 40 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 2) = ( 0.7500000 0.2500000 0.7500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 4) = ( 0.7500000 0.2500000 1.2500000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0000000 k( 7) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 8) = ( 0.7500000 -0.2500000 0.2500000), wk = 0.0000000 k( 9) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0625000 k( 10) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 11) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 12) = ( 0.7500000 0.2500000 0.2500000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 14) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0000000 k( 15) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 16) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0000000 k( 17) = ( 0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 18) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 19) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0625000 k( 20) = ( 0.7500000 0.7500000 0.7500000), wk = 0.0000000 k( 21) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0625000 k( 22) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0000000 k( 23) = ( 0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 24) = ( 0.7500000 -0.7500000 0.2500000), wk = 0.0000000 k( 25) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 26) = ( 1.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 27) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 28) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 29) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 30) = ( 0.7500000 0.2500000 -0.2500000), wk = 0.0000000 k( 31) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 32) = ( 0.7500000 -0.2500000 1.2500000), wk = 0.0000000 k( 33) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 34) = ( 0.2500000 0.2500000 1.2500000), wk = 0.0000000 k( 35) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 36) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0000000 k( 37) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0625000 k( 38) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 39) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0625000 k( 40) = ( 0.7500000 -0.7500000 0.7500000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/6.5/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.07 secs per-process dynamical memory: 4.0 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 10.3 total cpu time spent up to now is 1.48 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500 0.2500 1.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500-0.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500 0.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500-0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500 0.7500 0.7500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.2500 0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.2500-0.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500 0.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.2500 1.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500 1.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.7500 0.7500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 Writing output data file alas.save Modes are read from file bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.5000000 0.0000000 0.5000000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A'' Done Representation 2 1 modes -A'' Done Representation 3 1 modes -A' Done Representation 4 1 modes -A' Done Representation 5 1 modes -A' To be done Representation 6 1 modes -A' Not done in this run Compute atoms: 2, Alpha used in Ewald sum = 0.7000 PHONON : 2.07s CPU time, 2.12s wall time Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 2.5 secs av.it.: 6.3 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.277E-03 iter # 2 total cpu time : 3.0 secs av.it.: 8.8 thresh= 0.166E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.100E-02 iter # 3 total cpu time : 3.5 secs av.it.: 7.5 thresh= 0.316E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.109E-05 iter # 4 total cpu time : 4.0 secs av.it.: 8.7 thresh= 0.104E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.645E-08 iter # 5 total cpu time : 4.5 secs av.it.: 8.2 thresh= 0.803E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.422E-09 iter # 6 total cpu time : 5.0 secs av.it.: 8.5 thresh= 0.205E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.923E-11 iter # 7 total cpu time : 5.5 secs av.it.: 8.6 thresh= 0.304E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.178E-11 iter # 8 total cpu time : 6.0 secs av.it.: 8.4 thresh= 0.133E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.350E-11 iter # 9 total cpu time : 6.5 secs av.it.: 7.6 thresh= 0.187E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.478E-14 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 6 is not done init_run : 0.07s CPU electrons : 1.41s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.00s CPU Called by electrons: c_bands : 1.41s CPU v_of_rho : 0.00s CPU ( 2 calls, 0.002 s avg) Called by c_bands: init_us_2 : 0.04s CPU ( 280 calls, 0.000 s avg) cegterg : 1.07s CPU ( 40 calls, 0.027 s avg) Called by *egterg: h_psi : 1.22s CPU ( 492 calls, 0.002 s avg) g_psi : 0.03s CPU ( 412 calls, 0.000 s avg) cdiaghg : 0.06s CPU ( 452 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.06s CPU ( 2158 calls, 0.000 s avg) General routines calbec : 0.12s CPU ( 4104 calls, 0.000 s avg) cft3s : 4.78s CPU ( 19268 calls, 0.000 s avg) davcio : 0.00s CPU ( 1074 calls, 0.000 s avg) Parallel routines PHONON : 6.52s CPU time, 6.67s wall time INITIALIZATION: phq_setup : 0.01s CPU phq_init : 0.04s CPU phq_init : 0.04s CPU init_vloc : 0.00s CPU ( 2 calls, 0.001 s avg) init_us_1 : 0.06s CPU ( 2 calls, 0.030 s avg) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU phqscf : 4.45s CPU dynmatrix : 0.00s CPU phqscf : 4.45s CPU solve_linter : 4.43s CPU drhodv : 0.01s CPU dynmat0 : 0.01s CPU dynmat_us : 0.01s CPU d2ionq : 0.00s CPU dynmat_us : 0.01s CPU phqscf : 4.45s CPU solve_linter : 4.43s CPU solve_linter : 4.43s CPU dvqpsi_us : 0.05s CPU ( 20 calls, 0.003 s avg) ortho : 0.00s CPU ( 180 calls, 0.000 s avg) cgsolve : 3.49s CPU ( 180 calls, 0.019 s avg) incdrhoscf : 0.42s CPU ( 180 calls, 0.002 s avg) vpsifft : 0.34s CPU ( 160 calls, 0.002 s avg) dv_of_drho : 0.01s CPU ( 9 calls, 0.001 s avg) mix_pot : 0.01s CPU ( 9 calls, 0.001 s avg) psymdvscf : 0.01s CPU ( 9 calls, 0.001 s avg) dvqpsi_us : 0.05s CPU ( 20 calls, 0.003 s avg) dvqpsi_us_on : 0.00s CPU ( 20 calls, 0.000 s avg) cgsolve : 3.49s CPU ( 180 calls, 0.019 s avg) ch_psi : 3.44s CPU ( 1666 calls, 0.002 s avg) ch_psi : 3.44s CPU ( 1666 calls, 0.002 s avg) h_psiq : 3.30s CPU ( 1666 calls, 0.002 s avg) last : 0.13s CPU ( 1666 calls, 0.000 s avg) h_psiq : 3.30s CPU ( 1666 calls, 0.002 s avg) firstfft : 1.60s CPU ( 6036 calls, 0.000 s avg) secondfft : 1.44s CPU ( 6036 calls, 0.000 s avg) add_vuspsi : 0.06s CPU ( 2158 calls, 0.000 s avg) incdrhoscf : 0.42s CPU ( 180 calls, 0.002 s avg) General routines calbec : 0.12s CPU ( 4104 calls, 0.000 s avg) cft3s : 4.78s CPU ( 19268 calls, 0.000 s avg) davcio : 0.00s CPU ( 1074 calls, 0.000 s avg) write_rec : 0.06s CPU ( 10 calls, 0.006 s avg) PHonon/examples/GRID_example/reference/alas.ph.out00000644000700200004540000017470112053145633021445 0ustar marsamoscm Program PHONON v.4.2CVS starts on 13Nov2009 at 16:35:23 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 Dynamical matrices for ( 4, 4, 4,) uniform grid of q-points ( 8q-points): N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.0000000 0.0000000 0.0000000 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 25 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 2 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Electric field: Dielectric constant Born effective charges in two ways Atomic displacements: There are 2 irreducible representations Representation 1 3 modes -T_2 G_15 P_4 Not done in this run Representation 2 3 modes -T_2 G_15 P_4 Not done in this run Compute atoms: Alpha used in Ewald sum = 0.7000 PHONON : 0.40s CPU time, 0.41s wall time Electric Fields Calculation rec_code_read -1000 F iter # 1 total cpu time : 0.8 secs av.it.: 6.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.133E-05 iter # 2 total cpu time : 1.0 secs av.it.: 9.3 thresh= 0.115E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.651E-07 iter # 3 total cpu time : 1.2 secs av.it.: 9.3 thresh= 0.255E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.640E-09 iter # 4 total cpu time : 1.4 secs av.it.: 9.8 thresh= 0.253E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.311E-11 iter # 5 total cpu time : 1.6 secs av.it.: 9.0 thresh= 0.176E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.154E-13 End of electric fields calculation Dielectric constant in cartesian axis ( 13.742907370 0.000000000 0.000000000 ) ( 0.000000000 13.742907370 0.000000000 ) ( 0.000000000 0.000000000 13.742907370 ) Effective charges (d Force / dE) in cartesian axis atom 1 Al Ex ( 1.88286 0.00000 0.00000 ) Ey ( 0.00000 1.88286 0.00000 ) Ez ( 0.00000 0.00000 1.88286 ) atom 2 As Ex ( -3.23368 0.00000 0.00000 ) Ey ( 0.00000 -3.23368 0.00000 ) Ez ( 0.00000 0.00000 -3.23368 ) Calculation of q = -0.2500000 0.2500000 -0.2500000 Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 531 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 20 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1875000 k( 2) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.3750000 k( 4) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1875000 k( 8) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0000000 k( 9) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 10) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 11) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.1875000 k( 12) = ( -0.5000000 0.5000000 -1.0000000), wk = 0.0000000 k( 13) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.1875000 k( 14) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 15) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.3750000 k( 16) = ( -0.5000000 0.0000000 -1.0000000), wk = 0.0000000 k( 17) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1875000 k( 18) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0000000 k( 19) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1875000 k( 20) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 331, 4) NL pseudopotentials 0.04 Mb ( 331, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 331, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( -0.2500000 0.2500000 -0.2500000 ) 6 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 20 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 2 modes - Not done in this run Representation 2 1 modes - Not done in this run Representation 3 2 modes - Not done in this run Representation 4 1 modes - Not done in this run Compute atoms: PHONON : 1.75s CPU time, 1.80s wall time Calculation of q = 0.5000000 -0.5000000 0.5000000 Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 537 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 10 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.3750000 k( 2) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.7500000 k( 4) = ( 0.7500000 -0.2500000 1.2500000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 6) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 7) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.3750000 k( 8) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 9) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.3750000 k( 10) = ( -0.2500000 -0.7500000 0.7500000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.5000000 -0.5000000 0.5000000 ) 7 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 10 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 2 modes -E L_3 Not done in this run Representation 2 1 modes -A_1 L_1 Not done in this run Representation 3 2 modes -E L_3 Not done in this run Representation 4 1 modes -A_1 L_1 Not done in this run Compute atoms: PHONON : 1.84s CPU time, 1.89s wall time Calculation of q = 0.0000000 0.5000000 0.0000000 Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 531 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 24 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 2) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.2500000 k( 4) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.1250000 k( 6) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 8) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0000000 k( 9) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 10) = ( 0.2500000 0.7500000 -0.2500000), wk = 0.0000000 k( 11) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.1250000 k( 12) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 13) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.2500000 k( 14) = ( -0.2500000 0.2500000 0.7500000), wk = 0.0000000 k( 15) = ( 0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 16) = ( 0.2500000 1.2500000 0.2500000), wk = 0.0000000 k( 17) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.2500000 k( 18) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.0000000 k( 19) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.2500000 k( 20) = ( 0.2500000 0.7500000 -0.7500000), wk = 0.0000000 k( 21) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 22) = ( -0.2500000 1.2500000 0.2500000), wk = 0.0000000 k( 23) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 24) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.5000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 24 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A_1 D_1 S_1 Not done in this run Representation 2 1 modes -B_1 D_3 S_3 Not done in this run Representation 3 1 modes -B_2 D_4 S_4 Not done in this run Representation 4 1 modes -A_1 D_1 S_1 Not done in this run Representation 5 1 modes -B_2 D_4 S_4 Not done in this run Representation 6 1 modes -B_1 D_3 S_3 Not done in this run Compute atoms: PHONON : 1.93s CPU time, 1.98s wall time Calculation of q = 0.7500000 -0.2500000 0.7500000 Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 97 645 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 40 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 2) = ( 1.0000000 0.0000000 1.0000000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 4) = ( 1.0000000 0.0000000 1.5000000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.5000000 -0.5000000 1.0000000), wk = 0.0000000 k( 9) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0625000 k( 10) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0000000 k( 11) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 12) = ( 1.0000000 0.0000000 0.5000000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 14) = ( 1.0000000 -0.5000000 1.0000000), wk = 0.0000000 k( 15) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 16) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0000000 k( 17) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.1250000 k( 18) = ( 0.5000000 -1.0000000 1.0000000), wk = 0.0000000 k( 19) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 20) = ( 0.5000000 -0.5000000 1.5000000), wk = 0.0000000 k( 21) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.1250000 k( 22) = ( 0.0000000 -0.5000000 1.0000000), wk = 0.0000000 k( 23) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0625000 k( 24) = ( 1.0000000 0.5000000 1.0000000), wk = 0.0000000 k( 25) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0625000 k( 26) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0000000 k( 27) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 28) = ( 0.5000000 -0.5000000 0.0000000), wk = 0.0000000 k( 29) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 30) = ( 1.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 31) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 32) = ( 1.0000000 -0.5000000 1.5000000), wk = 0.0000000 k( 33) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 34) = ( 0.5000000 0.0000000 1.5000000), wk = 0.0000000 k( 35) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 36) = ( 0.5000000 0.5000000 1.0000000), wk = 0.0000000 k( 37) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0625000 k( 38) = ( 0.5000000 -1.0000000 0.5000000), wk = 0.0000000 k( 39) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0625000 k( 40) = ( 1.0000000 -1.0000000 1.0000000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 331, 4) NL pseudopotentials 0.04 Mb ( 331, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 331, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.7500000 -0.2500000 0.7500000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A' Not done in this run Representation 2 1 modes -A' Not done in this run Representation 3 1 modes -A'' Not done in this run Representation 4 1 modes -A'' Not done in this run Representation 5 1 modes -A' Not done in this run Representation 6 1 modes -A' Not done in this run Compute atoms: PHONON : 2.02s CPU time, 2.07s wall time Calculation of q = 0.5000000 0.0000000 0.5000000 Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 537 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 40 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 2) = ( 0.7500000 0.2500000 0.7500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 4) = ( 0.7500000 0.2500000 1.2500000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.0000000 k( 9) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0625000 k( 10) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 11) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 12) = ( 0.7500000 0.2500000 0.2500000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 14) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0000000 k( 15) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 16) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0000000 k( 17) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.1250000 k( 18) = ( 0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 19) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 20) = ( 0.2500000 -0.2500000 1.2500000), wk = 0.0000000 k( 21) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.1250000 k( 22) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.0000000 k( 23) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0625000 k( 24) = ( 0.7500000 0.7500000 0.7500000), wk = 0.0000000 k( 25) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0625000 k( 26) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0000000 k( 27) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 28) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 29) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 30) = ( 0.7500000 0.2500000 -0.2500000), wk = 0.0000000 k( 31) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 32) = ( 0.7500000 -0.2500000 1.2500000), wk = 0.0000000 k( 33) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 34) = ( 0.2500000 0.2500000 1.2500000), wk = 0.0000000 k( 35) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 36) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0000000 k( 37) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0625000 k( 38) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 39) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0625000 k( 40) = ( 0.7500000 -0.7500000 0.7500000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.5000000 0.0000000 0.5000000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A' Not done in this run Representation 2 1 modes -A' Not done in this run Representation 3 1 modes -A'' Not done in this run Representation 4 1 modes -A'' Not done in this run Representation 5 1 modes -A' Not done in this run Representation 6 1 modes -A' Not done in this run Compute atoms: PHONON : 2.10s CPU time, 2.16s wall time Calculation of q = 0.0000000 -1.0000000 0.0000000 Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 91 609 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 6 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000 k( 2) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 1.0000000 k( 4) = ( 0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( 0.2500000 -0.7500000 -0.2500000), wk = 0.5000000 k( 6) = ( 0.2500000 -1.7500000 -0.2500000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 -1.0000000 0.0000000 ) 9 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 6 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -A_1 X_1 W_1 Not done in this run Representation 2 1 modes -B_2 X_3 W_2 Not done in this run Representation 3 2 modes -E X_5 W_3 Not done in this run Representation 4 2 modes -E X_5 W_3 Not done in this run Compute atoms: PHONON : 2.19s CPU time, 2.25s wall time Calculation of q = -0.5000000 -1.0000000 0.0000000 Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 91 609 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 16 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.2500000 k( 2) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.2500000 k( 4) = ( -0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.2500000 k( 6) = ( -0.7500000 -1.2500000 -0.2500000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.2500000 k( 8) = ( -0.7500000 -1.2500000 0.7500000), wk = 0.0000000 k( 9) = ( 0.7500000 0.2500000 0.2500000), wk = 0.2500000 k( 10) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 11) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.2500000 k( 12) = ( -0.7500000 -1.2500000 -0.7500000), wk = 0.0000000 k( 13) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.2500000 k( 14) = ( -0.2500000 -0.7500000 -0.7500000), wk = 0.0000000 k( 15) = ( 0.7500000 -0.2500000 0.2500000), wk = 0.2500000 k( 16) = ( 0.2500000 -1.2500000 0.2500000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( -0.5000000 -1.0000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 16 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -E W_4 Not done in this run Representation 2 1 modes -A W_1 Not done in this run Representation 3 1 modes -E W_4 Not done in this run Representation 4 1 modes -E* W_2 Not done in this run Representation 5 1 modes -B W_3 Not done in this run Representation 6 1 modes -B W_3 Not done in this run Compute atoms: PHONON : 2.28s CPU time, 2.34s wall time init_run : 0.50s CPU ( 7 calls, 0.071 s avg) Called by init_run: wfcinit : 0.00s CPU ( 7 calls, 0.000 s avg) potinit : 0.03s CPU ( 7 calls, 0.004 s avg) Called by electrons: v_of_rho : 0.01s CPU ( 8 calls, 0.002 s avg) Called by c_bands: init_us_2 : 0.00s CPU ( 16 calls, 0.000 s avg) Called by *egterg: Called by h_psi: add_vuspsi : 0.02s CPU ( 446 calls, 0.000 s avg) General routines calbec : 0.02s CPU ( 918 calls, 0.000 s avg) cft3s : 0.97s CPU ( 3654 calls, 0.000 s avg) davcio : 0.00s CPU ( 186 calls, 0.000 s avg) Parallel routines PHONON : 2.28s CPU time, 2.35s wall time INITIALIZATION: phq_setup : 0.06s CPU ( 8 calls, 0.008 s avg) phq_init : 0.03s CPU phq_init : 0.03s CPU init_vloc : 0.01s CPU ( 8 calls, 0.001 s avg) init_us_1 : 0.23s CPU ( 8 calls, 0.029 s avg) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU phqscf : 0.00s CPU ( 8 calls, 0.000 s avg) phqscf : 0.00s CPU ( 8 calls, 0.000 s avg) dynmat0 : 0.01s CPU dynmat_us : 0.00s CPU d2ionq : 0.00s CPU dynmat_us : 0.00s CPU phqscf : 0.00s CPU ( 8 calls, 0.000 s avg) dvqpsi_us : 0.03s CPU ( 12 calls, 0.003 s avg) ortho : 0.00s CPU ( 36 calls, 0.000 s avg) cgsolve : 0.92s CPU ( 36 calls, 0.026 s avg) incdrhoscf : 0.08s CPU ( 30 calls, 0.003 s avg) dv_of_drho : 0.02s CPU ( 15 calls, 0.001 s avg) mix_pot : 0.01s CPU ( 5 calls, 0.002 s avg) dvqpsi_us : 0.03s CPU ( 12 calls, 0.003 s avg) dvqpsi_us_on : 0.00s CPU ( 12 calls, 0.000 s avg) cgsolve : 0.92s CPU ( 36 calls, 0.026 s avg) ch_psi : 0.91s CPU ( 446 calls, 0.002 s avg) ch_psi : 0.91s CPU ( 446 calls, 0.002 s avg) h_psiq : 0.88s CPU ( 446 calls, 0.002 s avg) last : 0.03s CPU ( 446 calls, 0.000 s avg) h_psiq : 0.88s CPU ( 446 calls, 0.002 s avg) firstfft : 0.43s CPU ( 1522 calls, 0.000 s avg) secondfft : 0.39s CPU ( 1522 calls, 0.000 s avg) add_vuspsi : 0.02s CPU ( 446 calls, 0.000 s avg) incdrhoscf : 0.08s CPU ( 30 calls, 0.003 s avg) General routines calbec : 0.02s CPU ( 918 calls, 0.000 s avg) cft3s : 0.97s CPU ( 3654 calls, 0.000 s avg) davcio : 0.00s CPU ( 186 calls, 0.000 s avg) write_rec : 0.02s CPU ( 5 calls, 0.005 s avg) PHonon/examples/GRID_example/reference/output.3.20000644000700200004540000003373012053145633021066 0ustar marsamoscm Program PHONON v.4.2CVS starts on 13Nov2009 at 16:35:48 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 3 to 3: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.5000000 -0.5000000 0.5000000 RECOVER from restart file failed: file not found Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 537 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 10 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.3750000 k( 2) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.7500000 k( 4) = ( 0.7500000 -0.2500000 1.2500000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 6) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 7) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.3750000 k( 8) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 9) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.3750000 k( 10) = ( -0.2500000 -0.7500000 0.7500000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/3.2/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.07 secs per-process dynamical memory: 4.0 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 10.4 total cpu time spent up to now is 0.43 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500-0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.2500 1.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.7500-0.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.7500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 Writing output data file alas.save Modes are read from file bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.5000000 -0.5000000 0.5000000 ) 7 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 10 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 2 modes -E L_3 Done Representation 2 1 modes -E L_3 To be done Representation 3 2 modes -E L_3 Not done in this run Representation 4 1 modes -A_1 L_1 Not done in this run Compute atoms: 2, Alpha used in Ewald sum = 0.7000 PHONON : 0.93s CPU time, 0.96s wall time Representation # 2 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 1.0 secs av.it.: 6.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.357E-03 iter # 2 total cpu time : 1.2 secs av.it.: 8.2 thresh= 0.189E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.102E-02 iter # 3 total cpu time : 1.3 secs av.it.: 7.4 thresh= 0.320E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.520E-07 iter # 4 total cpu time : 1.4 secs av.it.: 8.0 thresh= 0.228E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.816E-08 iter # 5 total cpu time : 1.5 secs av.it.: 7.4 thresh= 0.903E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.431E-10 iter # 6 total cpu time : 1.7 secs av.it.: 8.4 thresh= 0.657E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.455E-11 iter # 7 total cpu time : 1.8 secs av.it.: 7.8 thresh= 0.213E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.850E-14 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 3 is not done init_run : 0.07s CPU electrons : 0.35s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.00s CPU Called by electrons: c_bands : 0.35s CPU v_of_rho : 0.00s CPU ( 2 calls, 0.002 s avg) Called by c_bands: init_us_2 : 0.01s CPU ( 60 calls, 0.000 s avg) cegterg : 0.27s CPU ( 10 calls, 0.027 s avg) Called by *egterg: h_psi : 0.31s CPU ( 124 calls, 0.002 s avg) g_psi : 0.01s CPU ( 104 calls, 0.000 s avg) cdiaghg : 0.01s CPU ( 114 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.01s CPU ( 435 calls, 0.000 s avg) General routines calbec : 0.02s CPU ( 816 calls, 0.000 s avg) cft3s : 0.97s CPU ( 3909 calls, 0.000 s avg) davcio : 0.00s CPU ( 250 calls, 0.000 s avg) Parallel routines PHONON : 1.82s CPU time, 1.88s wall time INITIALIZATION: phq_setup : 0.01s CPU phq_init : 0.03s CPU phq_init : 0.03s CPU init_vloc : 0.00s CPU ( 2 calls, 0.001 s avg) init_us_1 : 0.06s CPU ( 2 calls, 0.029 s avg) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU phqscf : 0.89s CPU dynmatrix : 0.00s CPU phqscf : 0.89s CPU solve_linter : 0.88s CPU drhodv : 0.00s CPU dynmat0 : 0.01s CPU dynmat_us : 0.00s CPU d2ionq : 0.00s CPU dynmat_us : 0.00s CPU phqscf : 0.89s CPU solve_linter : 0.88s CPU solve_linter : 0.88s CPU dvqpsi_us : 0.01s CPU ( 5 calls, 0.003 s avg) ortho : 0.00s CPU ( 35 calls, 0.000 s avg) cgsolve : 0.64s CPU ( 35 calls, 0.018 s avg) incdrhoscf : 0.08s CPU ( 35 calls, 0.002 s avg) vpsifft : 0.06s CPU ( 30 calls, 0.002 s avg) dv_of_drho : 0.01s CPU ( 7 calls, 0.001 s avg) mix_pot : 0.01s CPU ( 7 calls, 0.001 s avg) psymdvscf : 0.02s CPU ( 7 calls, 0.003 s avg) dvqpsi_us : 0.01s CPU ( 5 calls, 0.003 s avg) dvqpsi_us_on : 0.00s CPU ( 5 calls, 0.000 s avg) cgsolve : 0.64s CPU ( 35 calls, 0.018 s avg) ch_psi : 0.63s CPU ( 311 calls, 0.002 s avg) ch_psi : 0.63s CPU ( 311 calls, 0.002 s avg) h_psiq : 0.60s CPU ( 311 calls, 0.002 s avg) last : 0.02s CPU ( 311 calls, 0.000 s avg) h_psiq : 0.60s CPU ( 311 calls, 0.002 s avg) firstfft : 0.29s CPU ( 1119 calls, 0.000 s avg) secondfft : 0.27s CPU ( 1119 calls, 0.000 s avg) add_vuspsi : 0.01s CPU ( 435 calls, 0.000 s avg) incdrhoscf : 0.08s CPU ( 35 calls, 0.002 s avg) General routines calbec : 0.02s CPU ( 816 calls, 0.000 s avg) cft3s : 0.97s CPU ( 3909 calls, 0.000 s avg) davcio : 0.00s CPU ( 250 calls, 0.000 s avg) write_rec : 0.04s CPU ( 8 calls, 0.005 s avg) PHonon/examples/GRID_example/reference/output.8.20000644000700200004540000003557612053145633021105 0ustar marsamoscm Program PHONON v.4.2CVS starts on 13Nov2009 at 16:37:35 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 8 to 8: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = -0.5000000 -1.0000000 0.0000000 RECOVER from restart file failed: file not found Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 91 609 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 16 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.2500000 k( 2) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.2500000 k( 4) = ( -0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.2500000 k( 6) = ( -0.7500000 -1.2500000 -0.2500000), wk = 0.0000000 k( 7) = ( 0.2500000 0.7500000 0.2500000), wk = 0.2500000 k( 8) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 9) = ( 0.7500000 0.2500000 0.2500000), wk = 0.2500000 k( 10) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 11) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.2500000 k( 12) = ( -0.7500000 -1.2500000 -0.7500000), wk = 0.0000000 k( 13) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.2500000 k( 14) = ( -0.2500000 -0.7500000 -0.7500000), wk = 0.0000000 k( 15) = ( 0.7500000 -0.2500000 0.2500000), wk = 0.2500000 k( 16) = ( 0.2500000 -1.2500000 0.2500000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/8.2/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.07 secs per-process dynamical memory: 4.0 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 10.2 total cpu time spent up to now is 0.64 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.2500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.7500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.7500-1.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500 0.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.7500-1.2500-0.7500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.7500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-1.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 Writing output data file alas.save Modes are read from file bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( -0.5000000 -1.0000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 16 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -E W_4 Done Representation 2 1 modes -E* W_2 To be done Representation 3 1 modes -B W_3 Not done in this run Representation 4 1 modes -B W_3 Not done in this run Representation 5 1 modes -B W_3 Not done in this run Representation 6 1 modes -B W_3 Not done in this run Compute atoms: 2, Alpha used in Ewald sum = 0.7000 PHONON : 1.18s CPU time, 1.21s wall time Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 1.3 secs av.it.: 6.2 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.699E-04 iter # 2 total cpu time : 1.6 secs av.it.: 9.1 thresh= 0.836E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.744E-04 iter # 3 total cpu time : 1.8 secs av.it.: 8.2 thresh= 0.863E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.781E-09 iter # 4 total cpu time : 2.0 secs av.it.: 9.0 thresh= 0.279E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.796E-10 iter # 5 total cpu time : 2.2 secs av.it.: 8.2 thresh= 0.892E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.175E-12 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 3 is not done init_run : 0.07s CPU electrons : 0.57s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.00s CPU Called by electrons: c_bands : 0.57s CPU v_of_rho : 0.00s CPU ( 2 calls, 0.002 s avg) Called by c_bands: init_us_2 : 0.01s CPU ( 80 calls, 0.000 s avg) cegterg : 0.44s CPU ( 16 calls, 0.027 s avg) Called by *egterg: h_psi : 0.51s CPU ( 196 calls, 0.003 s avg) g_psi : 0.01s CPU ( 164 calls, 0.000 s avg) cdiaghg : 0.02s CPU ( 180 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.01s CPU ( 564 calls, 0.000 s avg) General routines calbec : 0.03s CPU ( 1044 calls, 0.000 s avg) cft3s : 1.33s CPU ( 5080 calls, 0.000 s avg) davcio : 0.00s CPU ( 266 calls, 0.000 s avg) Parallel routines PHONON : 2.25s CPU time, 2.31s wall time INITIALIZATION: phq_setup : 0.01s CPU phq_init : 0.04s CPU phq_init : 0.04s CPU init_vloc : 0.00s CPU ( 2 calls, 0.001 s avg) init_us_1 : 0.06s CPU ( 2 calls, 0.029 s avg) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU phqscf : 1.07s CPU dynmatrix : 0.00s CPU phqscf : 1.07s CPU solve_linter : 1.06s CPU drhodv : 0.00s CPU dynmat0 : 0.01s CPU dynmat_us : 0.00s CPU d2ionq : 0.00s CPU dynmat_us : 0.00s CPU phqscf : 1.07s CPU solve_linter : 1.06s CPU solve_linter : 1.06s CPU dvqpsi_us : 0.02s CPU ( 8 calls, 0.003 s avg) ortho : 0.00s CPU ( 40 calls, 0.000 s avg) cgsolve : 0.80s CPU ( 40 calls, 0.020 s avg) incdrhoscf : 0.10s CPU ( 40 calls, 0.003 s avg) vpsifft : 0.07s CPU ( 32 calls, 0.002 s avg) dv_of_drho : 0.01s CPU ( 5 calls, 0.002 s avg) mix_pot : 0.00s CPU ( 5 calls, 0.001 s avg) psymdvscf : 0.01s CPU ( 5 calls, 0.001 s avg) dvqpsi_us : 0.02s CPU ( 8 calls, 0.003 s avg) dvqpsi_us_on : 0.00s CPU ( 8 calls, 0.000 s avg) cgsolve : 0.80s CPU ( 40 calls, 0.020 s avg) ch_psi : 0.79s CPU ( 368 calls, 0.002 s avg) ch_psi : 0.79s CPU ( 368 calls, 0.002 s avg) h_psiq : 0.76s CPU ( 368 calls, 0.002 s avg) last : 0.02s CPU ( 368 calls, 0.000 s avg) h_psiq : 0.76s CPU ( 368 calls, 0.002 s avg) firstfft : 0.36s CPU ( 1354 calls, 0.000 s avg) secondfft : 0.35s CPU ( 1354 calls, 0.000 s avg) add_vuspsi : 0.01s CPU ( 564 calls, 0.000 s avg) incdrhoscf : 0.10s CPU ( 40 calls, 0.003 s avg) General routines calbec : 0.03s CPU ( 1044 calls, 0.000 s avg) cft3s : 1.33s CPU ( 5080 calls, 0.000 s avg) davcio : 0.00s CPU ( 266 calls, 0.000 s avg) write_rec : 0.04s CPU ( 6 calls, 0.006 s avg) PHonon/examples/GRID_example/reference/output.7.60000644000700200004540000000372612053145633021100 0ustar marsamoscm Program PHONON v.4.2CVS starts on 13Nov2009 at 16:37:32 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 7 to 7: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Exiting... start_irr, 6 > number of representations, 4 Called by init_run: Called by electrons: v_of_rho : 0.00s CPU Called by c_bands: Called by *egterg: Called by h_psi: General routines cft3s : 0.00s CPU ( 3 calls, 0.001 s avg) Parallel routines PHONON : 0.39s CPU time, 0.40s wall time INITIALIZATION: init_vloc : 0.00s CPU init_us_1 : 0.03s CPU DYNAMICAL MATRIX: General routines cft3s : 0.00s CPU ( 3 calls, 0.001 s avg) PHonon/examples/GRID_example/reference/output.7.10000644000700200004540000003227012053145633021067 0ustar marsamoscm Program PHONON v.4.2CVS starts on 13Nov2009 at 16:37:26 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 7 to 7: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.0000000 -1.0000000 0.0000000 RECOVER from restart file failed: file not found Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 531 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 6 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000 k( 2) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 1.0000000 k( 4) = ( 0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( 0.2500000 0.7500000 0.2500000), wk = 0.5000000 k( 6) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/7.1/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.07 secs per-process dynamical memory: 4.0 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 10.3 total cpu time spent up to now is 0.29 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.7500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 Writing output data file alas.save Modes are read from file bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 -1.0000000 0.0000000 ) 9 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 6 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -E X_5 W_3 To be done Representation 2 1 modes -E X_5 W_3 Not done in this run Representation 3 2 modes -E X_5 W_3 Not done in this run Representation 4 2 modes -E X_5 W_3 Not done in this run Compute atoms: 2, Alpha used in Ewald sum = 0.7000 PHONON : 0.80s CPU time, 0.82s wall time Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 0.9 secs av.it.: 6.3 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.153E-03 iter # 2 total cpu time : 1.0 secs av.it.: 8.7 thresh= 0.124E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.247E-03 iter # 3 total cpu time : 1.0 secs av.it.: 8.0 thresh= 0.157E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.296E-08 iter # 4 total cpu time : 1.1 secs av.it.: 8.7 thresh= 0.544E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.122E-09 iter # 5 total cpu time : 1.2 secs av.it.: 8.3 thresh= 0.111E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.649E-11 iter # 6 total cpu time : 1.3 secs av.it.: 8.3 thresh= 0.255E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.662E-14 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 2 is not done init_run : 0.07s CPU electrons : 0.22s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.00s CPU Called by electrons: c_bands : 0.22s CPU v_of_rho : 0.00s CPU ( 2 calls, 0.002 s avg) Called by c_bands: init_us_2 : 0.00s CPU ( 33 calls, 0.000 s avg) cegterg : 0.16s CPU ( 6 calls, 0.027 s avg) Called by *egterg: h_psi : 0.19s CPU ( 74 calls, 0.003 s avg) g_psi : 0.01s CPU ( 62 calls, 0.000 s avg) cdiaghg : 0.01s CPU ( 68 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.00s CPU ( 239 calls, 0.000 s avg) General routines calbec : 0.02s CPU ( 446 calls, 0.000 s avg) cft3s : 0.54s CPU ( 2170 calls, 0.000 s avg) davcio : 0.00s CPU ( 143 calls, 0.000 s avg) Parallel routines PHONON : 1.32s CPU time, 1.36s wall time INITIALIZATION: phq_setup : 0.01s CPU phq_init : 0.03s CPU phq_init : 0.03s CPU init_vloc : 0.00s CPU ( 2 calls, 0.001 s avg) init_us_1 : 0.06s CPU ( 2 calls, 0.029 s avg) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU phqscf : 0.51s CPU dynmatrix : 0.00s CPU phqscf : 0.51s CPU solve_linter : 0.50s CPU drhodv : 0.00s CPU dynmat0 : 0.01s CPU dynmat_us : 0.00s CPU d2ionq : 0.00s CPU dynmat_us : 0.00s CPU phqscf : 0.51s CPU solve_linter : 0.50s CPU solve_linter : 0.50s CPU dvqpsi_us : 0.01s CPU ( 3 calls, 0.003 s avg) ortho : 0.00s CPU ( 18 calls, 0.000 s avg) cgsolve : 0.34s CPU ( 18 calls, 0.019 s avg) incdrhoscf : 0.04s CPU ( 18 calls, 0.002 s avg) vpsifft : 0.03s CPU ( 15 calls, 0.002 s avg) dv_of_drho : 0.01s CPU ( 6 calls, 0.001 s avg) mix_pot : 0.01s CPU ( 6 calls, 0.001 s avg) psymdvscf : 0.02s CPU ( 6 calls, 0.004 s avg) dvqpsi_us : 0.01s CPU ( 3 calls, 0.003 s avg) dvqpsi_us_on : 0.00s CPU ( 3 calls, 0.000 s avg) cgsolve : 0.34s CPU ( 18 calls, 0.019 s avg) ch_psi : 0.34s CPU ( 165 calls, 0.002 s avg) ch_psi : 0.34s CPU ( 165 calls, 0.002 s avg) h_psiq : 0.33s CPU ( 165 calls, 0.002 s avg) last : 0.01s CPU ( 165 calls, 0.000 s avg) h_psiq : 0.33s CPU ( 165 calls, 0.002 s avg) firstfft : 0.15s CPU ( 604 calls, 0.000 s avg) secondfft : 0.14s CPU ( 604 calls, 0.000 s avg) add_vuspsi : 0.00s CPU ( 239 calls, 0.000 s avg) incdrhoscf : 0.04s CPU ( 18 calls, 0.002 s avg) General routines calbec : 0.02s CPU ( 446 calls, 0.000 s avg) cft3s : 0.54s CPU ( 2170 calls, 0.000 s avg) davcio : 0.00s CPU ( 143 calls, 0.000 s avg) write_rec : 0.03s CPU ( 7 calls, 0.005 s avg) PHonon/examples/GRID_example/reference/alas.scf.out0000644000700200004540000002476512053145633021535 0ustar marsamoscm Program PWSCF v.4.2CVS starts on 13Nov2009 at 16:35:22 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors gamma-point specific algorithms are used Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Waiting for input... Subspace diagonalization in iterative solution of the eigenvalue problem: Too few procs for parallel algorithm: we need at least 4 procs per pool a serial algorithm will be used Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 2 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000 k( 2) = ( 0.2500000 0.2500000 0.7500000), wk = 1.5000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) Arrays for rho mixing 0.98 Mb ( 8000, 8) Initial potential from superposition of free atoms starting charge 7.99774, renormalised to 8.00000 Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.10 secs per-process dynamical memory: 5.8 Mb Self-consistent Calculation iteration # 1 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.29E-04, avg # of iterations = 2.5 total cpu time spent up to now is 0.14 secs total energy = -16.97639630 Ry Harris-Foulkes estimate = -17.00967678 Ry estimated scf accuracy < 0.07521065 Ry iteration # 2 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.40E-04, avg # of iterations = 2.0 total cpu time spent up to now is 0.16 secs total energy = -16.98754123 Ry Harris-Foulkes estimate = -16.99082534 Ry estimated scf accuracy < 0.00707121 Ry iteration # 3 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.84E-05, avg # of iterations = 2.0 total cpu time spent up to now is 0.18 secs total energy = -16.98873683 Ry Harris-Foulkes estimate = -16.98878468 Ry estimated scf accuracy < 0.00034917 Ry iteration # 4 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-06, avg # of iterations = 2.0 total cpu time spent up to now is 0.20 secs total energy = -16.98877116 Ry Harris-Foulkes estimate = -16.98877962 Ry estimated scf accuracy < 0.00001396 Ry iteration # 5 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-07, avg # of iterations = 2.5 total cpu time spent up to now is 0.23 secs total energy = -16.98877620 Ry Harris-Foulkes estimate = -16.98877770 Ry estimated scf accuracy < 0.00000247 Ry iteration # 6 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-08, avg # of iterations = 2.0 total cpu time spent up to now is 0.25 secs total energy = -16.98877679 Ry Harris-Foulkes estimate = -16.98877680 Ry estimated scf accuracy < 0.00000005 Ry iteration # 7 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.69E-10, avg # of iterations = 2.0 total cpu time spent up to now is 0.28 secs total energy = -16.98877678 Ry Harris-Foulkes estimate = -16.98877680 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-10, avg # of iterations = 1.5 total cpu time spent up to now is 0.30 secs End of self-consistent calculation k = 0.2500 0.2500 0.2500 ( 311 PWs) bands (ev): -6.3574 1.7035 4.6970 4.6970 k = 0.2500 0.2500 0.7500 ( 311 PWs) bands (ev): -5.1818 -0.0415 2.3126 3.5086 ! total energy = -16.98877679 Ry Harris-Foulkes estimate = -16.98877679 Ry estimated scf accuracy < 9.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 3.42285864 Ry hartree contribution = 1.56217255 Ry xc contribution = -4.83634205 Ry ewald contribution = -17.13746592 Ry convergence has been achieved in 8 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -5.04 -0.00003429 0.00000000 0.00000000 -5.04 0.00 0.00 0.00000000 -0.00003429 0.00000000 0.00 -5.04 0.00 0.00000000 0.00000000 -0.00003429 0.00 0.00 -5.04 PWSCF : 0.31s CPU time, 0.42s wall time This run was terminated on: 16:35:23 13Nov2009 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Writing output data file alas.save init_run : 0.09s CPU electrons : 0.20s CPU forces : 0.00s CPU stress : 0.01s CPU Called by init_run: wfcinit : 0.02s CPU potinit : 0.00s CPU Called by electrons: c_bands : 0.12s CPU ( 9 calls, 0.014 s avg) sum_band : 0.04s CPU ( 9 calls, 0.004 s avg) v_of_rho : 0.02s CPU ( 9 calls, 0.002 s avg) mix_rho : 0.01s CPU ( 9 calls, 0.001 s avg) Called by c_bands: init_us_2 : 0.01s CPU ( 42 calls, 0.000 s avg) cegterg : 0.12s CPU ( 18 calls, 0.007 s avg) Called by *egterg: h_psi : 0.12s CPU ( 56 calls, 0.002 s avg) g_psi : 0.00s CPU ( 36 calls, 0.000 s avg) cdiaghg : 0.00s CPU ( 52 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.00s CPU ( 56 calls, 0.000 s avg) General routines calbec : 0.00s CPU ( 60 calls, 0.000 s avg) cft3s : 0.14s CPU ( 541 calls, 0.000 s avg) davcio : 0.00s CPU ( 60 calls, 0.000 s avg) Parallel routines PHonon/examples/GRID_example/reference/output.2.50000644000700200004540000000372612053145633021072 0ustar marsamoscm Program PHONON v.4.2CVS starts on 13Nov2009 at 16:35:45 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 2 to 2: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Exiting... start_irr, 5 > number of representations, 4 Called by init_run: Called by electrons: v_of_rho : 0.00s CPU Called by c_bands: Called by *egterg: Called by h_psi: General routines cft3s : 0.00s CPU ( 3 calls, 0.001 s avg) Parallel routines PHONON : 0.37s CPU time, 0.37s wall time INITIALIZATION: init_vloc : 0.00s CPU init_us_1 : 0.03s CPU DYNAMICAL MATRIX: General routines cft3s : 0.00s CPU ( 3 calls, 0.001 s avg) PHonon/examples/GRID_example/reference/output.7.30000644000700200004540000003203012053145633021063 0ustar marsamoscm Program PHONON v.4.2CVS starts on 13Nov2009 at 16:37:28 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 7 to 7: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.0000000 -1.0000000 0.0000000 RECOVER from restart file failed: file not found Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 531 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 6 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000 k( 2) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 1.0000000 k( 4) = ( 0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( 0.2500000 0.7500000 0.2500000), wk = 0.5000000 k( 6) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/7.3/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.07 secs per-process dynamical memory: 4.0 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 10.3 total cpu time spent up to now is 0.28 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.7500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 Writing output data file alas.save Modes are read from file bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 -1.0000000 0.0000000 ) 9 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 6 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -E X_5 W_3 Done Representation 2 1 modes -E X_5 W_3 Done Representation 3 2 modes -E X_5 W_3 To be done Representation 4 2 modes -E X_5 W_3 Not done in this run Compute atoms: 2, Alpha used in Ewald sum = 0.7000 PHONON : 0.80s CPU time, 0.82s wall time Representation # 3 modes # 3 4 Self-consistent Calculation iter # 1 total cpu time : 0.9 secs av.it.: 6.2 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.367E-05 iter # 2 total cpu time : 1.1 secs av.it.: 9.5 thresh= 0.192E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.837E-06 iter # 3 total cpu time : 1.3 secs av.it.: 9.3 thresh= 0.915E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.106E-09 iter # 4 total cpu time : 1.5 secs av.it.: 9.3 thresh= 0.103E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.201E-11 iter # 5 total cpu time : 1.6 secs av.it.: 9.0 thresh= 0.142E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.109E-13 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 4 is not done init_run : 0.07s CPU electrons : 0.21s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.00s CPU Called by electrons: c_bands : 0.21s CPU v_of_rho : 0.00s CPU ( 2 calls, 0.002 s avg) Called by c_bands: init_us_2 : 0.00s CPU ( 30 calls, 0.000 s avg) cegterg : 0.16s CPU ( 6 calls, 0.027 s avg) Called by *egterg: h_psi : 0.18s CPU ( 74 calls, 0.002 s avg) g_psi : 0.00s CPU ( 62 calls, 0.000 s avg) cdiaghg : 0.01s CPU ( 68 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.01s CPU ( 368 calls, 0.000 s avg) General routines calbec : 0.02s CPU ( 716 calls, 0.000 s avg) cft3s : 0.85s CPU ( 3335 calls, 0.000 s avg) davcio : 0.00s CPU ( 161 calls, 0.000 s avg) Parallel routines PHONON : 1.65s CPU time, 1.80s wall time INITIALIZATION: phq_setup : 0.01s CPU phq_init : 0.03s CPU phq_init : 0.03s CPU init_vloc : 0.00s CPU ( 2 calls, 0.001 s avg) init_us_1 : 0.06s CPU ( 2 calls, 0.029 s avg) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU phqscf : 0.85s CPU dynmatrix : 0.00s CPU phqscf : 0.85s CPU solve_linter : 0.84s CPU drhodv : 0.00s CPU dynmat0 : 0.01s CPU dynmat_us : 0.00s CPU d2ionq : 0.00s CPU dynmat_us : 0.00s CPU phqscf : 0.85s CPU solve_linter : 0.84s CPU solve_linter : 0.84s CPU dvqpsi_us : 0.01s CPU ( 6 calls, 0.002 s avg) ortho : 0.00s CPU ( 30 calls, 0.000 s avg) cgsolve : 0.62s CPU ( 30 calls, 0.021 s avg) incdrhoscf : 0.07s CPU ( 30 calls, 0.002 s avg) vpsifft : 0.05s CPU ( 24 calls, 0.002 s avg) dv_of_drho : 0.01s CPU ( 10 calls, 0.001 s avg) mix_pot : 0.01s CPU ( 5 calls, 0.001 s avg) psymdvscf : 0.03s CPU ( 5 calls, 0.005 s avg) dvqpsi_us : 0.01s CPU ( 6 calls, 0.002 s avg) dvqpsi_us_on : 0.00s CPU ( 6 calls, 0.000 s avg) cgsolve : 0.62s CPU ( 30 calls, 0.021 s avg) ch_psi : 0.61s CPU ( 294 calls, 0.002 s avg) ch_psi : 0.61s CPU ( 294 calls, 0.002 s avg) h_psiq : 0.60s CPU ( 294 calls, 0.002 s avg) last : 0.01s CPU ( 294 calls, 0.000 s avg) h_psiq : 0.60s CPU ( 294 calls, 0.002 s avg) firstfft : 0.29s CPU ( 1083 calls, 0.000 s avg) secondfft : 0.27s CPU ( 1083 calls, 0.000 s avg) add_vuspsi : 0.01s CPU ( 368 calls, 0.000 s avg) incdrhoscf : 0.07s CPU ( 30 calls, 0.002 s avg) General routines calbec : 0.02s CPU ( 716 calls, 0.000 s avg) cft3s : 0.85s CPU ( 3335 calls, 0.000 s avg) davcio : 0.00s CPU ( 161 calls, 0.000 s avg) write_rec : 0.03s CPU ( 6 calls, 0.006 s avg) PHonon/examples/GRID_example/reference/output.1.40000644000700200004540000000372612053145633021070 0ustar marsamoscm Program PHONON v.4.2CVS starts on 13Nov2009 at 16:35:29 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 1 to 1: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Exiting... start_irr, 4 > number of representations, 2 Called by init_run: Called by electrons: v_of_rho : 0.00s CPU Called by c_bands: Called by *egterg: Called by h_psi: General routines cft3s : 0.00s CPU ( 3 calls, 0.000 s avg) Parallel routines PHONON : 0.36s CPU time, 0.37s wall time INITIALIZATION: init_vloc : 0.00s CPU init_us_1 : 0.03s CPU DYNAMICAL MATRIX: General routines cft3s : 0.00s CPU ( 3 calls, 0.000 s avg) PHonon/examples/GRID_example/reference/output.5.10000644000700200004540000004636412053145633021076 0ustar marsamoscm Program PHONON v.4.2CVS starts on 13Nov2009 at 16:36:16 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 5 to 5: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.7500000 -0.2500000 0.7500000 RECOVER from restart file failed: file not found Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 97 645 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 40 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 2) = ( 1.0000000 0.0000000 1.0000000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 4) = ( 1.0000000 0.0000000 1.5000000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0000000 k( 7) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 8) = ( 1.0000000 -0.5000000 0.5000000), wk = 0.0000000 k( 9) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0625000 k( 10) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0000000 k( 11) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 12) = ( 1.0000000 0.0000000 0.5000000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 14) = ( 1.0000000 -0.5000000 1.0000000), wk = 0.0000000 k( 15) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 16) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0000000 k( 17) = ( 0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 18) = ( 1.0000000 -0.5000000 0.0000000), wk = 0.0000000 k( 19) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0625000 k( 20) = ( 1.0000000 0.5000000 1.0000000), wk = 0.0000000 k( 21) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0625000 k( 22) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0000000 k( 23) = ( 0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 24) = ( 1.0000000 -1.0000000 0.5000000), wk = 0.0000000 k( 25) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 26) = ( 1.5000000 -0.5000000 0.5000000), wk = 0.0000000 k( 27) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 28) = ( 0.5000000 -0.5000000 0.0000000), wk = 0.0000000 k( 29) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 30) = ( 1.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 31) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 32) = ( 1.0000000 -0.5000000 1.5000000), wk = 0.0000000 k( 33) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 34) = ( 0.5000000 0.0000000 1.5000000), wk = 0.0000000 k( 35) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 36) = ( 0.5000000 0.5000000 1.0000000), wk = 0.0000000 k( 37) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0625000 k( 38) = ( 0.5000000 -1.0000000 0.5000000), wk = 0.0000000 k( 39) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0625000 k( 40) = ( 1.0000000 -1.0000000 1.0000000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 331, 4) NL pseudopotentials 0.04 Mb ( 331, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 331, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/5.1/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.08 secs per-process dynamical memory: 4.0 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 9.9 total cpu time spent up to now is 1.54 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 1.0000 0.0000 1.0000 band energies (ev): -4.8214 -0.4470 2.9275 2.9275 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000 0.0000 1.5000 band energies (ev): -4.7849 -0.0517 1.7950 2.1911 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.5000 0.0000 0.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 1.0000-0.5000 0.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.5000-0.5000 0.5000 band energies (ev): -5.4216 -0.6402 4.3485 4.3485 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 1.0000 0.0000 0.5000 band energies (ev): -4.7849 -0.0517 1.7950 2.1911 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 1.0000-0.5000 1.0000 band energies (ev): -6.1428 1.9398 3.7849 3.7849 k =-0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000 0.0000 0.0000 band energies (ev): -6.1428 1.9398 3.7849 3.7849 k = 0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000-0.5000 0.0000 band energies (ev): -4.7849 -0.0517 1.7950 2.1911 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000 0.5000 1.0000 band energies (ev): -6.1428 1.9398 3.7849 3.7849 k =-0.2500 0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000 0.5000 0.5000 band energies (ev): -5.4216 -0.6402 4.3485 4.3485 k = 0.2500-0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000-1.0000 0.5000 band energies (ev): -6.1428 1.9398 3.7849 3.7849 k = 0.7500-0.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.5000-0.5000 0.5000 band energies (ev): -5.4216 -0.6402 4.3485 4.3485 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000-0.5000 0.0000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k = 0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000 0.0000 0.0000 band energies (ev): -4.8214 -0.4470 2.9275 2.9275 k = 0.2500-0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000-0.5000 1.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k =-0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000 0.0000 1.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k =-0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000 0.5000 1.0000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k =-0.2500-0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000-1.0000 0.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000-1.0000 1.0000 band energies (ev): -6.9795 5.1763 5.1763 5.1763 Writing output data file alas.save Modes are read from file bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.7500000 -0.2500000 0.7500000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A'' To be done Representation 2 1 modes -A'' Not done in this run Representation 3 1 modes -A' Not done in this run Representation 4 1 modes -A' Not done in this run Representation 5 1 modes -A' Not done in this run Representation 6 1 modes -A' Not done in this run Compute atoms: 2, Alpha used in Ewald sum = 0.7000 PHONON : 2.12s CPU time, 2.16s wall time Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 2.6 secs av.it.: 6.3 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.109E-03 iter # 2 total cpu time : 3.1 secs av.it.: 8.7 thresh= 0.104E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.231E-03 iter # 3 total cpu time : 3.6 secs av.it.: 7.8 thresh= 0.152E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.103E-05 iter # 4 total cpu time : 4.2 secs av.it.: 8.5 thresh= 0.102E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.746E-08 iter # 5 total cpu time : 4.8 secs av.it.: 8.7 thresh= 0.864E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.607E-09 iter # 6 total cpu time : 5.3 secs av.it.: 8.6 thresh= 0.246E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.990E-11 iter # 7 total cpu time : 5.9 secs av.it.: 8.4 thresh= 0.315E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.319E-12 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 2 is not done init_run : 0.07s CPU electrons : 1.47s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.00s CPU Called by electrons: c_bands : 1.47s CPU v_of_rho : 0.00s CPU ( 2 calls, 0.001 s avg) Called by c_bands: init_us_2 : 0.04s CPU ( 240 calls, 0.000 s avg) cegterg : 1.11s CPU ( 40 calls, 0.028 s avg) Called by *egterg: h_psi : 1.27s CPU ( 477 calls, 0.003 s avg) g_psi : 0.03s CPU ( 397 calls, 0.000 s avg) cdiaghg : 0.05s CPU ( 437 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.03s CPU ( 1793 calls, 0.000 s avg) General routines calbec : 0.10s CPU ( 3389 calls, 0.000 s avg) cft3s : 4.32s CPU ( 16020 calls, 0.000 s avg) davcio : 0.00s CPU ( 850 calls, 0.000 s avg) Parallel routines PHONON : 5.89s CPU time, 5.99s wall time INITIALIZATION: phq_setup : 0.01s CPU phq_init : 0.04s CPU phq_init : 0.04s CPU init_vloc : 0.00s CPU ( 2 calls, 0.001 s avg) init_us_1 : 0.06s CPU ( 2 calls, 0.030 s avg) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU phqscf : 3.77s CPU dynmatrix : 0.00s CPU phqscf : 3.77s CPU solve_linter : 3.75s CPU drhodv : 0.01s CPU dynmat0 : 0.01s CPU dynmat_us : 0.01s CPU d2ionq : 0.00s CPU dynmat_us : 0.01s CPU phqscf : 3.77s CPU solve_linter : 3.75s CPU solve_linter : 3.75s CPU dvqpsi_us : 0.06s CPU ( 20 calls, 0.003 s avg) ortho : 0.01s CPU ( 140 calls, 0.000 s avg) cgsolve : 2.95s CPU ( 140 calls, 0.021 s avg) incdrhoscf : 0.35s CPU ( 140 calls, 0.003 s avg) vpsifft : 0.29s CPU ( 120 calls, 0.002 s avg) dv_of_drho : 0.01s CPU ( 7 calls, 0.001 s avg) mix_pot : 0.01s CPU ( 7 calls, 0.001 s avg) psymdvscf : 0.00s CPU ( 7 calls, 0.001 s avg) dvqpsi_us : 0.06s CPU ( 20 calls, 0.003 s avg) dvqpsi_us_on : 0.00s CPU ( 20 calls, 0.000 s avg) cgsolve : 2.95s CPU ( 140 calls, 0.021 s avg) ch_psi : 2.91s CPU ( 1316 calls, 0.002 s avg) ch_psi : 2.91s CPU ( 1316 calls, 0.002 s avg) h_psiq : 2.80s CPU ( 1316 calls, 0.002 s avg) last : 0.10s CPU ( 1316 calls, 0.000 s avg) h_psiq : 2.80s CPU ( 1316 calls, 0.002 s avg) firstfft : 1.30s CPU ( 4758 calls, 0.000 s avg) secondfft : 1.31s CPU ( 4758 calls, 0.000 s avg) add_vuspsi : 0.03s CPU ( 1793 calls, 0.000 s avg) incdrhoscf : 0.35s CPU ( 140 calls, 0.003 s avg) General routines calbec : 0.10s CPU ( 3389 calls, 0.000 s avg) cft3s : 4.32s CPU ( 16020 calls, 0.000 s avg) davcio : 0.00s CPU ( 850 calls, 0.000 s avg) write_rec : 0.05s CPU ( 8 calls, 0.006 s avg) PHonon/examples/GRID_example/reference/output.1.30000644000700200004540000000372612053145633021067 0ustar marsamoscm Program PHONON v.4.2CVS starts on 13Nov2009 at 16:35:29 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 1 to 1: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Exiting... start_irr, 3 > number of representations, 2 Called by init_run: Called by electrons: v_of_rho : 0.00s CPU Called by c_bands: Called by *egterg: Called by h_psi: General routines cft3s : 0.00s CPU ( 3 calls, 0.001 s avg) Parallel routines PHONON : 0.36s CPU time, 0.40s wall time INITIALIZATION: init_vloc : 0.00s CPU init_us_1 : 0.03s CPU DYNAMICAL MATRIX: General routines cft3s : 0.00s CPU ( 3 calls, 0.001 s avg) PHonon/examples/GRID_example/reference/matdyn.out0000644000700200004540000000000012053145633021307 0ustar marsamoscmPHonon/examples/GRID_example/reference/output.4.60000644000700200004540000004104212053145633021066 0ustar marsamoscm Program PHONON v.4.2CVS starts on 13Nov2009 at 16:36:13 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 4 to 4: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.0000000 0.5000000 0.0000000 RECOVER from restart file failed: file not found Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 531 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 24 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 2) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.2500000 k( 4) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 6) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 8) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0000000 k( 9) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 10) = ( 0.2500000 0.7500000 -0.2500000), wk = 0.0000000 k( 11) = ( 0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 12) = ( 0.2500000 1.2500000 0.2500000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 14) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 15) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.2500000 k( 16) = ( 0.7500000 0.2500000 -0.2500000), wk = 0.0000000 k( 17) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.2500000 k( 18) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.0000000 k( 19) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.2500000 k( 20) = ( 0.2500000 0.7500000 -0.7500000), wk = 0.0000000 k( 21) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 22) = ( -0.2500000 1.2500000 0.2500000), wk = 0.0000000 k( 23) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 24) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/4.6/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.07 secs per-process dynamical memory: 4.0 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 10.3 total cpu time spent up to now is 0.92 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 1.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500-0.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500 0.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 1.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 Writing output data file alas.save Modes are read from file bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.5000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 24 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -B_2 D_4 S_4 Done Representation 2 1 modes -A_1 D_1 S_1 Done Representation 3 1 modes -B_1 D_3 S_3 Done Representation 4 1 modes -B_2 D_4 S_4 Done Representation 5 1 modes -B_2 D_4 S_4 Done Representation 6 1 modes -B_1 D_3 S_3 To be done Compute atoms: 1, Alpha used in Ewald sum = 0.7000 PHONON : 1.48s CPU time, 1.51s wall time Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 1.7 secs av.it.: 4.9 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.109E-05 iter # 2 total cpu time : 2.0 secs av.it.: 8.4 thresh= 0.105E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.126E-06 iter # 3 total cpu time : 2.3 secs av.it.: 8.3 thresh= 0.355E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.660E-09 iter # 4 total cpu time : 2.6 secs av.it.: 7.9 thresh= 0.257E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.211E-10 iter # 5 total cpu time : 2.9 secs av.it.: 7.8 thresh= 0.460E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.375E-14 End of self-consistent calculation Convergence has been achieved Number of q in the star = 6 List of q in the star: 1 0.000000000 0.500000000 0.000000000 2 0.500000000 0.000000000 0.000000000 3 -0.500000000 0.000000000 0.000000000 4 0.000000000 0.000000000 0.500000000 5 0.000000000 0.000000000 -0.500000000 6 0.000000000 -0.500000000 0.000000000 init_run : 0.07s CPU electrons : 0.85s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.00s CPU Called by electrons: c_bands : 0.85s CPU v_of_rho : 0.00s CPU ( 2 calls, 0.002 s avg) Called by c_bands: init_us_2 : 0.02s CPU ( 120 calls, 0.000 s avg) cegterg : 0.65s CPU ( 24 calls, 0.027 s avg) Called by *egterg: h_psi : 0.73s CPU ( 296 calls, 0.002 s avg) g_psi : 0.02s CPU ( 248 calls, 0.000 s avg) cdiaghg : 0.03s CPU ( 272 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.02s CPU ( 831 calls, 0.000 s avg) General routines calbec : 0.05s CPU ( 1534 calls, 0.000 s avg) cft3s : 1.82s CPU ( 7276 calls, 0.000 s avg) davcio : 0.00s CPU ( 386 calls, 0.000 s avg) Parallel routines PHONON : 2.91s CPU time, 2.97s wall time INITIALIZATION: phq_setup : 0.01s CPU phq_init : 0.05s CPU phq_init : 0.05s CPU init_vloc : 0.00s CPU ( 2 calls, 0.001 s avg) init_us_1 : 0.06s CPU ( 2 calls, 0.029 s avg) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU phqscf : 1.43s CPU dynmatrix : 0.00s CPU phqscf : 1.43s CPU solve_linter : 1.42s CPU drhodv : 0.01s CPU dynmat0 : 0.01s CPU dynmat_us : 0.01s CPU d2ionq : 0.00s CPU dynmat_us : 0.01s CPU phqscf : 1.43s CPU solve_linter : 1.42s CPU solve_linter : 1.42s CPU dvqpsi_us : 0.03s CPU ( 12 calls, 0.003 s avg) ortho : 0.00s CPU ( 60 calls, 0.000 s avg) cgsolve : 1.07s CPU ( 60 calls, 0.018 s avg) incdrhoscf : 0.15s CPU ( 60 calls, 0.002 s avg) vpsifft : 0.10s CPU ( 48 calls, 0.002 s avg) dv_of_drho : 0.01s CPU ( 5 calls, 0.001 s avg) mix_pot : 0.00s CPU ( 5 calls, 0.001 s avg) psymdvscf : 0.01s CPU ( 5 calls, 0.001 s avg) dvqpsi_us : 0.03s CPU ( 12 calls, 0.003 s avg) dvqpsi_us_on : 0.00s CPU ( 12 calls, 0.000 s avg) cgsolve : 1.07s CPU ( 60 calls, 0.018 s avg) ch_psi : 1.06s CPU ( 535 calls, 0.002 s avg) ch_psi : 1.06s CPU ( 535 calls, 0.002 s avg) h_psiq : 1.01s CPU ( 535 calls, 0.002 s avg) last : 0.04s CPU ( 535 calls, 0.000 s avg) h_psiq : 1.01s CPU ( 535 calls, 0.002 s avg) firstfft : 0.49s CPU ( 1858 calls, 0.000 s avg) secondfft : 0.45s CPU ( 1858 calls, 0.000 s avg) add_vuspsi : 0.02s CPU ( 831 calls, 0.000 s avg) incdrhoscf : 0.15s CPU ( 60 calls, 0.002 s avg) General routines calbec : 0.05s CPU ( 1534 calls, 0.000 s avg) cft3s : 1.82s CPU ( 7276 calls, 0.000 s avg) davcio : 0.00s CPU ( 386 calls, 0.000 s avg) write_rec : 0.03s CPU ( 6 calls, 0.005 s avg) PHonon/examples/GRID_example/reference/output.6.60000644000700200004540000004745612053145633021107 0ustar marsamoscm Program PHONON v.4.2CVS starts on 13Nov2009 at 16:37:20 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 6 to 6: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.5000000 0.0000000 0.5000000 RECOVER from restart file failed: file not found Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 537 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 40 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 2) = ( 0.7500000 0.2500000 0.7500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 4) = ( 0.7500000 0.2500000 1.2500000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0000000 k( 7) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 8) = ( 0.7500000 -0.2500000 0.2500000), wk = 0.0000000 k( 9) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0625000 k( 10) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 11) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 12) = ( 0.7500000 0.2500000 0.2500000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 14) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0000000 k( 15) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 16) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0000000 k( 17) = ( 0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 18) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 19) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0625000 k( 20) = ( 0.7500000 0.7500000 0.7500000), wk = 0.0000000 k( 21) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0625000 k( 22) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0000000 k( 23) = ( 0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 24) = ( 0.7500000 -0.7500000 0.2500000), wk = 0.0000000 k( 25) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 26) = ( 1.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 27) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 28) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 29) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 30) = ( 0.7500000 0.2500000 -0.2500000), wk = 0.0000000 k( 31) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 32) = ( 0.7500000 -0.2500000 1.2500000), wk = 0.0000000 k( 33) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 34) = ( 0.2500000 0.2500000 1.2500000), wk = 0.0000000 k( 35) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 36) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0000000 k( 37) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0625000 k( 38) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 39) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0625000 k( 40) = ( 0.7500000 -0.7500000 0.7500000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/6.6/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.07 secs per-process dynamical memory: 4.0 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 10.3 total cpu time spent up to now is 1.49 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500 0.2500 1.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500-0.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500 0.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500-0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500 0.7500 0.7500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.2500 0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.2500-0.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500 0.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.2500 1.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500 1.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.7500 0.7500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 Writing output data file alas.save Modes are read from file bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.5000000 0.0000000 0.5000000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A' Done Representation 2 1 modes -A'' Done Representation 3 1 modes -A'' Done Representation 4 1 modes -A' Done Representation 5 1 modes -A' Done Representation 6 1 modes -A' To be done Compute atoms: 1, Alpha used in Ewald sum = 0.7000 PHONON : 2.09s CPU time, 2.12s wall time Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 2.5 secs av.it.: 5.7 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.690E-04 iter # 2 total cpu time : 3.0 secs av.it.: 8.5 thresh= 0.830E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.223E-03 iter # 3 total cpu time : 3.4 secs av.it.: 7.5 thresh= 0.149E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.510E-06 iter # 4 total cpu time : 3.9 secs av.it.: 8.2 thresh= 0.714E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.435E-08 iter # 5 total cpu time : 4.4 secs av.it.: 8.0 thresh= 0.659E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.794E-10 iter # 6 total cpu time : 4.9 secs av.it.: 8.8 thresh= 0.891E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.155E-10 iter # 7 total cpu time : 5.4 secs av.it.: 8.7 thresh= 0.394E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.880E-13 End of self-consistent calculation Convergence has been achieved Number of q in the star = 12 List of q in the star: 1 0.500000000 0.000000000 0.500000000 2 -0.500000000 0.000000000 -0.500000000 3 0.500000000 0.000000000 -0.500000000 4 0.000000000 0.500000000 0.500000000 5 0.000000000 0.500000000 -0.500000000 6 0.000000000 -0.500000000 -0.500000000 7 0.000000000 -0.500000000 0.500000000 8 0.500000000 0.500000000 0.000000000 9 0.500000000 -0.500000000 0.000000000 10 -0.500000000 -0.500000000 0.000000000 11 -0.500000000 0.500000000 0.000000000 12 -0.500000000 0.000000000 0.500000000 init_run : 0.07s CPU electrons : 1.41s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.00s CPU Called by electrons: c_bands : 1.41s CPU v_of_rho : 0.00s CPU ( 2 calls, 0.002 s avg) Called by c_bands: init_us_2 : 0.03s CPU ( 240 calls, 0.000 s avg) cegterg : 1.07s CPU ( 40 calls, 0.027 s avg) Called by *egterg: h_psi : 1.23s CPU ( 492 calls, 0.002 s avg) g_psi : 0.02s CPU ( 412 calls, 0.000 s avg) cdiaghg : 0.06s CPU ( 452 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.04s CPU ( 1775 calls, 0.000 s avg) General routines calbec : 0.10s CPU ( 3338 calls, 0.000 s avg) cft3s : 3.91s CPU ( 15756 calls, 0.000 s avg) davcio : 0.01s CPU ( 850 calls, 0.000 s avg) Parallel routines PHONON : 5.47s CPU time, 5.58s wall time INITIALIZATION: phq_setup : 0.01s CPU phq_init : 0.05s CPU phq_init : 0.05s CPU init_vloc : 0.00s CPU ( 2 calls, 0.001 s avg) init_us_1 : 0.06s CPU ( 2 calls, 0.029 s avg) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU phqscf : 3.38s CPU dynmatrix : 0.00s CPU phqscf : 3.38s CPU solve_linter : 3.36s CPU drhodv : 0.01s CPU dynmat0 : 0.01s CPU dynmat_us : 0.01s CPU d2ionq : 0.00s CPU dynmat_us : 0.01s CPU phqscf : 3.38s CPU solve_linter : 3.36s CPU solve_linter : 3.36s CPU dvqpsi_us : 0.05s CPU ( 20 calls, 0.003 s avg) ortho : 0.01s CPU ( 140 calls, 0.000 s avg) cgsolve : 2.62s CPU ( 140 calls, 0.019 s avg) incdrhoscf : 0.32s CPU ( 140 calls, 0.002 s avg) vpsifft : 0.27s CPU ( 120 calls, 0.002 s avg) dv_of_drho : 0.01s CPU ( 7 calls, 0.001 s avg) mix_pot : 0.01s CPU ( 7 calls, 0.001 s avg) psymdvscf : 0.01s CPU ( 7 calls, 0.001 s avg) dvqpsi_us : 0.05s CPU ( 20 calls, 0.003 s avg) dvqpsi_us_on : 0.00s CPU ( 20 calls, 0.000 s avg) cgsolve : 2.62s CPU ( 140 calls, 0.019 s avg) ch_psi : 2.60s CPU ( 1283 calls, 0.002 s avg) ch_psi : 2.60s CPU ( 1283 calls, 0.002 s avg) h_psiq : 2.47s CPU ( 1283 calls, 0.002 s avg) last : 0.12s CPU ( 1283 calls, 0.000 s avg) h_psiq : 2.47s CPU ( 1283 calls, 0.002 s avg) firstfft : 1.19s CPU ( 4603 calls, 0.000 s avg) secondfft : 1.10s CPU ( 4603 calls, 0.000 s avg) add_vuspsi : 0.04s CPU ( 1775 calls, 0.000 s avg) incdrhoscf : 0.32s CPU ( 140 calls, 0.002 s avg) General routines calbec : 0.10s CPU ( 3338 calls, 0.000 s avg) cft3s : 3.91s CPU ( 15756 calls, 0.000 s avg) davcio : 0.01s CPU ( 850 calls, 0.000 s avg) write_rec : 0.05s CPU ( 8 calls, 0.006 s avg) PHonon/examples/GRID_example/reference/output.5.20000644000700200004540000004634412053145633021075 0ustar marsamoscm Program PHONON v.4.2CVS starts on 13Nov2009 at 16:36:22 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 5 to 5: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.7500000 -0.2500000 0.7500000 RECOVER from restart file failed: file not found Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 97 645 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 40 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 2) = ( 1.0000000 0.0000000 1.0000000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 4) = ( 1.0000000 0.0000000 1.5000000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0000000 k( 7) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 8) = ( 1.0000000 -0.5000000 0.5000000), wk = 0.0000000 k( 9) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0625000 k( 10) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0000000 k( 11) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 12) = ( 1.0000000 0.0000000 0.5000000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 14) = ( 1.0000000 -0.5000000 1.0000000), wk = 0.0000000 k( 15) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 16) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0000000 k( 17) = ( 0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 18) = ( 1.0000000 -0.5000000 0.0000000), wk = 0.0000000 k( 19) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0625000 k( 20) = ( 1.0000000 0.5000000 1.0000000), wk = 0.0000000 k( 21) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0625000 k( 22) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0000000 k( 23) = ( 0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 24) = ( 1.0000000 -1.0000000 0.5000000), wk = 0.0000000 k( 25) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 26) = ( 1.5000000 -0.5000000 0.5000000), wk = 0.0000000 k( 27) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 28) = ( 0.5000000 -0.5000000 0.0000000), wk = 0.0000000 k( 29) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 30) = ( 1.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 31) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 32) = ( 1.0000000 -0.5000000 1.5000000), wk = 0.0000000 k( 33) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 34) = ( 0.5000000 0.0000000 1.5000000), wk = 0.0000000 k( 35) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 36) = ( 0.5000000 0.5000000 1.0000000), wk = 0.0000000 k( 37) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0625000 k( 38) = ( 0.5000000 -1.0000000 0.5000000), wk = 0.0000000 k( 39) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0625000 k( 40) = ( 1.0000000 -1.0000000 1.0000000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 331, 4) NL pseudopotentials 0.04 Mb ( 331, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 331, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/5.2/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.08 secs per-process dynamical memory: 4.0 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 9.9 total cpu time spent up to now is 1.55 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 1.0000 0.0000 1.0000 band energies (ev): -4.8214 -0.4470 2.9275 2.9275 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000 0.0000 1.5000 band energies (ev): -4.7849 -0.0517 1.7950 2.1911 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.5000 0.0000 0.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 1.0000-0.5000 0.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.5000-0.5000 0.5000 band energies (ev): -5.4216 -0.6402 4.3485 4.3485 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 1.0000 0.0000 0.5000 band energies (ev): -4.7849 -0.0517 1.7950 2.1911 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 1.0000-0.5000 1.0000 band energies (ev): -6.1428 1.9398 3.7849 3.7849 k =-0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000 0.0000 0.0000 band energies (ev): -6.1428 1.9398 3.7849 3.7849 k = 0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000-0.5000 0.0000 band energies (ev): -4.7849 -0.0517 1.7950 2.1911 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000 0.5000 1.0000 band energies (ev): -6.1428 1.9398 3.7849 3.7849 k =-0.2500 0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000 0.5000 0.5000 band energies (ev): -5.4216 -0.6402 4.3485 4.3485 k = 0.2500-0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000-1.0000 0.5000 band energies (ev): -6.1428 1.9398 3.7849 3.7849 k = 0.7500-0.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.5000-0.5000 0.5000 band energies (ev): -5.4216 -0.6402 4.3485 4.3485 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000-0.5000 0.0000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k = 0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000 0.0000 0.0000 band energies (ev): -4.8214 -0.4470 2.9275 2.9275 k = 0.2500-0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000-0.5000 1.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k =-0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000 0.0000 1.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k =-0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000 0.5000 1.0000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k =-0.2500-0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000-1.0000 0.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000-1.0000 1.0000 band energies (ev): -6.9795 5.1763 5.1763 5.1763 Writing output data file alas.save Modes are read from file bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.7500000 -0.2500000 0.7500000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A'' Done Representation 2 1 modes -A'' To be done Representation 3 1 modes -A' Not done in this run Representation 4 1 modes -A' Not done in this run Representation 5 1 modes -A' Not done in this run Representation 6 1 modes -A' Not done in this run Compute atoms: 1, Alpha used in Ewald sum = 0.7000 PHONON : 2.14s CPU time, 2.18s wall time Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 2.6 secs av.it.: 5.6 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.325E-04 iter # 2 total cpu time : 3.2 secs av.it.: 8.8 thresh= 0.570E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.642E-04 iter # 3 total cpu time : 3.7 secs av.it.: 7.8 thresh= 0.801E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.265E-06 iter # 4 total cpu time : 4.3 secs av.it.: 8.2 thresh= 0.515E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.389E-08 iter # 5 total cpu time : 4.8 secs av.it.: 8.5 thresh= 0.624E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.275E-09 iter # 6 total cpu time : 5.4 secs av.it.: 8.7 thresh= 0.166E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.166E-10 iter # 7 total cpu time : 6.0 secs av.it.: 8.8 thresh= 0.407E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.729E-12 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 3 is not done init_run : 0.07s CPU electrons : 1.48s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.00s CPU Called by electrons: c_bands : 1.48s CPU v_of_rho : 0.00s CPU ( 2 calls, 0.002 s avg) Called by c_bands: init_us_2 : 0.03s CPU ( 240 calls, 0.000 s avg) cegterg : 1.13s CPU ( 40 calls, 0.028 s avg) Called by *egterg: h_psi : 1.30s CPU ( 477 calls, 0.003 s avg) g_psi : 0.03s CPU ( 397 calls, 0.000 s avg) cdiaghg : 0.05s CPU ( 437 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.04s CPU ( 1783 calls, 0.000 s avg) General routines calbec : 0.09s CPU ( 3369 calls, 0.000 s avg) cft3s : 4.50s CPU ( 15920 calls, 0.000 s avg) davcio : 0.00s CPU ( 850 calls, 0.000 s avg) Parallel routines PHONON : 6.04s CPU time, 6.36s wall time INITIALIZATION: phq_setup : 0.01s CPU phq_init : 0.05s CPU phq_init : 0.05s CPU init_vloc : 0.00s CPU ( 2 calls, 0.001 s avg) init_us_1 : 0.06s CPU ( 2 calls, 0.029 s avg) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU phqscf : 3.89s CPU dynmatrix : 0.00s CPU phqscf : 3.89s CPU solve_linter : 3.87s CPU drhodv : 0.01s CPU dynmat0 : 0.01s CPU dynmat_us : 0.01s CPU d2ionq : 0.00s CPU dynmat_us : 0.01s CPU phqscf : 3.89s CPU solve_linter : 3.87s CPU solve_linter : 3.87s CPU dvqpsi_us : 0.06s CPU ( 20 calls, 0.003 s avg) ortho : 0.01s CPU ( 140 calls, 0.000 s avg) cgsolve : 3.10s CPU ( 140 calls, 0.022 s avg) incdrhoscf : 0.34s CPU ( 140 calls, 0.002 s avg) vpsifft : 0.27s CPU ( 120 calls, 0.002 s avg) dv_of_drho : 0.01s CPU ( 7 calls, 0.001 s avg) mix_pot : 0.01s CPU ( 7 calls, 0.001 s avg) psymdvscf : 0.01s CPU ( 7 calls, 0.001 s avg) dvqpsi_us : 0.06s CPU ( 20 calls, 0.003 s avg) dvqpsi_us_on : 0.00s CPU ( 20 calls, 0.000 s avg) cgsolve : 3.10s CPU ( 140 calls, 0.022 s avg) ch_psi : 3.06s CPU ( 1306 calls, 0.002 s avg) ch_psi : 3.06s CPU ( 1306 calls, 0.002 s avg) h_psiq : 2.96s CPU ( 1306 calls, 0.002 s avg) last : 0.09s CPU ( 1306 calls, 0.000 s avg) h_psiq : 2.96s CPU ( 1306 calls, 0.002 s avg) firstfft : 1.44s CPU ( 4708 calls, 0.000 s avg) secondfft : 1.34s CPU ( 4708 calls, 0.000 s avg) add_vuspsi : 0.04s CPU ( 1783 calls, 0.000 s avg) incdrhoscf : 0.34s CPU ( 140 calls, 0.002 s avg) General routines calbec : 0.09s CPU ( 3369 calls, 0.000 s avg) cft3s : 4.50s CPU ( 15920 calls, 0.000 s avg) davcio : 0.00s CPU ( 850 calls, 0.000 s avg) write_rec : 0.05s CPU ( 8 calls, 0.006 s avg) PHonon/examples/GRID_example/reference/output.7.50000644000700200004540000000372612053145633021077 0ustar marsamoscm Program PHONON v.4.2CVS starts on 13Nov2009 at 16:37:32 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 7 to 7: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Exiting... start_irr, 5 > number of representations, 4 Called by init_run: Called by electrons: v_of_rho : 0.00s CPU Called by c_bands: Called by *egterg: Called by h_psi: General routines cft3s : 0.00s CPU ( 3 calls, 0.000 s avg) Parallel routines PHONON : 0.39s CPU time, 0.40s wall time INITIALIZATION: init_vloc : 0.00s CPU init_us_1 : 0.03s CPU DYNAMICAL MATRIX: General routines cft3s : 0.00s CPU ( 3 calls, 0.000 s avg) PHonon/examples/GRID_example/reference/output.7.20000644000700200004540000003204412053145633021067 0ustar marsamoscm Program PHONON v.4.2CVS starts on 13Nov2009 at 16:37:27 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 7 to 7: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.0000000 -1.0000000 0.0000000 RECOVER from restart file failed: file not found Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 531 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 6 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000 k( 2) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 1.0000000 k( 4) = ( 0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( 0.2500000 0.7500000 0.2500000), wk = 0.5000000 k( 6) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/7.2/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.07 secs per-process dynamical memory: 4.0 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 10.3 total cpu time spent up to now is 0.29 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.7500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 Writing output data file alas.save Modes are read from file bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 -1.0000000 0.0000000 ) 9 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 6 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -E X_5 W_3 Done Representation 2 1 modes -E X_5 W_3 To be done Representation 3 2 modes -E X_5 W_3 Not done in this run Representation 4 2 modes -E X_5 W_3 Not done in this run Compute atoms: 1, Alpha used in Ewald sum = 0.7000 PHONON : 0.81s CPU time, 0.83s wall time Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 0.9 secs av.it.: 5.7 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.135E-04 iter # 2 total cpu time : 1.0 secs av.it.: 8.7 thresh= 0.368E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.758E-05 iter # 3 total cpu time : 1.1 secs av.it.: 8.0 thresh= 0.275E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.177E-07 iter # 4 total cpu time : 1.1 secs av.it.: 8.3 thresh= 0.133E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.176E-09 iter # 5 total cpu time : 1.2 secs av.it.: 7.7 thresh= 0.133E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.763E-12 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 3 is not done init_run : 0.07s CPU electrons : 0.21s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.01s CPU Called by electrons: c_bands : 0.21s CPU v_of_rho : 0.00s CPU ( 2 calls, 0.002 s avg) Called by c_bands: init_us_2 : 0.00s CPU ( 30 calls, 0.000 s avg) cegterg : 0.16s CPU ( 6 calls, 0.027 s avg) Called by *egterg: h_psi : 0.19s CPU ( 74 calls, 0.003 s avg) g_psi : 0.01s CPU ( 62 calls, 0.000 s avg) cdiaghg : 0.01s CPU ( 68 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.01s CPU ( 210 calls, 0.000 s avg) General routines calbec : 0.01s CPU ( 388 calls, 0.000 s avg) cft3s : 0.49s CPU ( 1881 calls, 0.000 s avg) davcio : 0.00s CPU ( 116 calls, 0.000 s avg) Parallel routines PHONON : 1.25s CPU time, 1.29s wall time INITIALIZATION: phq_setup : 0.01s CPU phq_init : 0.04s CPU phq_init : 0.04s CPU init_vloc : 0.00s CPU ( 2 calls, 0.001 s avg) init_us_1 : 0.06s CPU ( 2 calls, 0.029 s avg) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU phqscf : 0.43s CPU dynmatrix : 0.00s CPU phqscf : 0.43s CPU solve_linter : 0.42s CPU drhodv : 0.00s CPU dynmat0 : 0.01s CPU dynmat_us : 0.00s CPU d2ionq : 0.00s CPU dynmat_us : 0.00s CPU phqscf : 0.43s CPU solve_linter : 0.42s CPU solve_linter : 0.42s CPU dvqpsi_us : 0.01s CPU ( 3 calls, 0.003 s avg) ortho : 0.00s CPU ( 15 calls, 0.000 s avg) cgsolve : 0.30s CPU ( 15 calls, 0.020 s avg) incdrhoscf : 0.04s CPU ( 15 calls, 0.002 s avg) vpsifft : 0.03s CPU ( 12 calls, 0.002 s avg) dv_of_drho : 0.01s CPU ( 5 calls, 0.001 s avg) mix_pot : 0.00s CPU ( 5 calls, 0.000 s avg) psymdvscf : 0.02s CPU ( 5 calls, 0.004 s avg) dvqpsi_us : 0.01s CPU ( 3 calls, 0.003 s avg) dvqpsi_us_on : 0.00s CPU ( 3 calls, 0.000 s avg) cgsolve : 0.30s CPU ( 15 calls, 0.020 s avg) ch_psi : 0.29s CPU ( 136 calls, 0.002 s avg) ch_psi : 0.29s CPU ( 136 calls, 0.002 s avg) h_psiq : 0.28s CPU ( 136 calls, 0.002 s avg) last : 0.01s CPU ( 136 calls, 0.000 s avg) h_psiq : 0.28s CPU ( 136 calls, 0.002 s avg) firstfft : 0.14s CPU ( 485 calls, 0.000 s avg) secondfft : 0.11s CPU ( 485 calls, 0.000 s avg) add_vuspsi : 0.01s CPU ( 210 calls, 0.000 s avg) incdrhoscf : 0.04s CPU ( 15 calls, 0.002 s avg) General routines calbec : 0.01s CPU ( 388 calls, 0.000 s avg) cft3s : 0.49s CPU ( 1881 calls, 0.000 s avg) davcio : 0.00s CPU ( 116 calls, 0.000 s avg) write_rec : 0.03s CPU ( 6 calls, 0.005 s avg) PHonon/examples/GRID_example/reference/output.1.20000644000700200004540000002160512053145633021062 0ustar marsamoscm Program PHONON v.4.2CVS starts on 13Nov2009 at 16:35:27 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 1 to 1: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.0000000 0.0000000 0.0000000 Restart after Electric Field calculation bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 25 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 2 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Electric field: Dielectric constant Born effective charges in two ways Atomic displacements: There are 2 irreducible representations Representation 1 3 modes -T_2 G_15 P_4 Done Representation 2 3 modes -T_2 G_15 P_4 To be done Compute atoms: 1, PHONON : 0.41s CPU time, 0.42s wall time Representation # 2 modes # 4 5 6 Self-consistent Calculation iter # 1 total cpu time : 0.5 secs av.it.: 5.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.291E-07 iter # 2 total cpu time : 0.8 secs av.it.: 10.0 thresh= 0.171E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.325E-09 iter # 3 total cpu time : 1.0 secs av.it.: 9.3 thresh= 0.180E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.301E-10 iter # 4 total cpu time : 1.2 secs av.it.: 9.5 thresh= 0.549E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.128E-11 iter # 5 total cpu time : 1.4 secs av.it.: 9.5 thresh= 0.113E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.460E-15 End of self-consistent calculation Convergence has been achieved Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Dielectric constant in cartesian axis ( 13.742907370 0.000000000 0.000000000 ) ( 0.000000000 13.742907370 0.000000000 ) ( 0.000000000 0.000000000 13.742907370 ) Effective charges (d Force / dE) in cartesian axis atom 1 Al Ex ( 1.88286 0.00000 0.00000 ) Ey ( 0.00000 1.88286 0.00000 ) Ez ( 0.00000 0.00000 1.88286 ) atom 2 As Ex ( -3.23368 0.00000 0.00000 ) Ey ( 0.00000 -3.23368 0.00000 ) Ez ( 0.00000 0.00000 -3.23368 ) Effective charges (d P / du) in cartesian axis atom 1 Al Px ( 1.88300 0.00000 0.00000 ) Py ( 0.00000 1.88300 0.00000 ) Pz ( 0.00000 0.00000 1.88300 ) atom 2 As Px ( -3.23817 0.00000 0.00000 ) Py ( 0.00000 -3.23817 0.00000 ) Pz ( 0.00000 0.00000 -3.23817 ) Called by init_run: Called by electrons: v_of_rho : 0.00s CPU Called by c_bands: init_us_2 : 0.00s CPU ( 16 calls, 0.000 s avg) Called by *egterg: Called by h_psi: add_vuspsi : 0.01s CPU ( 419 calls, 0.000 s avg) General routines calbec : 0.03s CPU ( 876 calls, 0.000 s avg) cft3s : 0.93s CPU ( 3574 calls, 0.000 s avg) davcio : 0.00s CPU ( 154 calls, 0.000 s avg) Parallel routines PHONON : 1.68s CPU time, 1.84s wall time INITIALIZATION: phq_setup : 0.01s CPU phq_init : 0.03s CPU phq_init : 0.03s CPU init_vloc : 0.00s CPU init_us_1 : 0.03s CPU DIELECTRIC CONSTANT AND EFFECTIVE CHARGES: DYNAMICAL MATRIX: phqscf : 1.26s CPU dynmatrix : 0.00s CPU phqscf : 1.26s CPU solve_linter : 0.99s CPU drhodv : 0.00s CPU add_zstar_ue : 0.27s CPU phqscf : 1.26s CPU solve_linter : 0.99s CPU solve_linter : 0.99s CPU dvqpsi_us : 0.01s CPU ( 6 calls, 0.002 s avg) ortho : 0.00s CPU ( 36 calls, 0.000 s avg) cgsolve : 0.92s CPU ( 36 calls, 0.026 s avg) incdrhoscf : 0.07s CPU ( 30 calls, 0.002 s avg) vpsifft : 0.06s CPU ( 24 calls, 0.002 s avg) dv_of_drho : 0.02s CPU ( 15 calls, 0.001 s avg) mix_pot : 0.01s CPU ( 5 calls, 0.002 s avg) psymdvscf : 0.11s CPU ( 5 calls, 0.022 s avg) dvqpsi_us : 0.01s CPU ( 6 calls, 0.002 s avg) dvqpsi_us_on : 0.00s CPU ( 6 calls, 0.000 s avg) cgsolve : 0.92s CPU ( 36 calls, 0.026 s avg) ch_psi : 0.91s CPU ( 419 calls, 0.002 s avg) ch_psi : 0.91s CPU ( 419 calls, 0.002 s avg) h_psiq : 0.88s CPU ( 419 calls, 0.002 s avg) last : 0.03s CPU ( 419 calls, 0.000 s avg) h_psiq : 0.88s CPU ( 419 calls, 0.002 s avg) firstfft : 0.44s CPU ( 1517 calls, 0.000 s avg) secondfft : 0.38s CPU ( 1517 calls, 0.000 s avg) add_vuspsi : 0.01s CPU ( 419 calls, 0.000 s avg) incdrhoscf : 0.07s CPU ( 30 calls, 0.002 s avg) General routines calbec : 0.03s CPU ( 876 calls, 0.000 s avg) cft3s : 0.93s CPU ( 3574 calls, 0.000 s avg) davcio : 0.00s CPU ( 154 calls, 0.000 s avg) write_rec : 0.04s CPU ( 6 calls, 0.006 s avg) PHonon/examples/GRID_example/reference/output.3.60000644000700200004540000000372612053145633021074 0ustar marsamoscm Program PHONON v.4.2CVS starts on 13Nov2009 at 16:35:55 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 3 to 3: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Exiting... start_irr, 6 > number of representations, 4 Called by init_run: Called by electrons: v_of_rho : 0.00s CPU Called by c_bands: Called by *egterg: Called by h_psi: General routines cft3s : 0.00s CPU ( 3 calls, 0.000 s avg) Parallel routines PHONON : 0.37s CPU time, 0.38s wall time INITIALIZATION: init_vloc : 0.00s CPU init_us_1 : 0.03s CPU DYNAMICAL MATRIX: General routines cft3s : 0.00s CPU ( 3 calls, 0.000 s avg) PHonon/examples/GRID_example/reference/output.2.10000644000700200004540000003670212053145633021066 0ustar marsamoscm Program PHONON v.4.2CVS starts on 13Nov2009 at 16:35:30 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 2 to 2: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = -0.2500000 0.2500000 -0.2500000 RECOVER from restart file failed: file not found Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 531 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 20 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1875000 k( 2) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.3750000 k( 4) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1875000 k( 8) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0000000 k( 9) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 10) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 11) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.1875000 k( 12) = ( -0.5000000 0.5000000 -1.0000000), wk = 0.0000000 k( 13) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.1875000 k( 14) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 15) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.3750000 k( 16) = ( -0.5000000 0.0000000 -1.0000000), wk = 0.0000000 k( 17) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1875000 k( 18) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0000000 k( 19) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1875000 k( 20) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 331, 4) NL pseudopotentials 0.04 Mb ( 331, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 331, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/2.1/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.07 secs per-process dynamical memory: 4.0 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 10.0 total cpu time spent up to now is 0.76 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.0000 0.5000 0.0000 band energies (ev): -6.1428 1.9398 3.7849 3.7849 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.0000 0.5000 0.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.5000 0.5000-0.5000 band energies (ev): -5.4216 -0.6402 4.3485 4.3485 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.5000 0.0000-0.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.0000 0.0000 0.0000 band energies (ev): -6.9795 5.1763 5.1763 5.1763 k =-0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.5000 0.5000-1.0000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k =-0.7500-0.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-1.0000 0.0000 0.0000 band energies (ev): -4.8214 -0.4470 2.9275 2.9275 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.5000 0.0000-1.0000 band energies (ev): -4.7849 -0.0517 1.7950 2.1911 k = 0.2500-0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.0000 0.0000 0.5000 band energies (ev): -6.1428 1.9398 3.7849 3.7849 k =-0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.5000 0.5000 0.5000 band energies (ev): -5.4216 -0.6402 4.3485 4.3485 Writing output data file alas.save Modes are read from file bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( -0.2500000 0.2500000 -0.2500000 ) 6 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 20 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 2 modes -E L_3 To be done Representation 2 1 modes -E L_3 Not done in this run Representation 3 2 modes -E L_3 Not done in this run Representation 4 1 modes -A_1 L_1 Not done in this run Compute atoms: 2, Alpha used in Ewald sum = 0.7000 PHONON : 1.28s CPU time, 1.31s wall time Representation # 1 modes # 1 2 Self-consistent Calculation iter # 1 total cpu time : 1.7 secs av.it.: 5.9 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.131E-05 iter # 2 total cpu time : 2.2 secs av.it.: 9.2 thresh= 0.114E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.909E-07 iter # 3 total cpu time : 2.9 secs av.it.: 9.2 thresh= 0.301E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.890E-10 iter # 4 total cpu time : 3.4 secs av.it.: 9.2 thresh= 0.944E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.165E-11 iter # 5 total cpu time : 3.9 secs av.it.: 9.1 thresh= 0.128E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.187E-13 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 2 is not done init_run : 0.07s CPU electrons : 0.69s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.00s CPU Called by electrons: c_bands : 0.69s CPU v_of_rho : 0.00s CPU ( 2 calls, 0.002 s avg) Called by c_bands: init_us_2 : 0.01s CPU ( 100 calls, 0.000 s avg) cegterg : 0.52s CPU ( 20 calls, 0.026 s avg) Called by *egterg: h_psi : 0.59s CPU ( 240 calls, 0.002 s avg) g_psi : 0.02s CPU ( 200 calls, 0.000 s avg) cdiaghg : 0.02s CPU ( 220 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.03s CPU ( 1243 calls, 0.000 s avg) General routines calbec : 0.06s CPU ( 2426 calls, 0.000 s avg) cft3s : 2.78s CPU ( 10883 calls, 0.000 s avg) davcio : 0.01s CPU ( 476 calls, 0.000 s avg) Parallel routines PHONON : 3.96s CPU time, 4.03s wall time INITIALIZATION: phq_setup : 0.01s CPU phq_init : 0.04s CPU phq_init : 0.04s CPU init_vloc : 0.00s CPU ( 2 calls, 0.001 s avg) init_us_1 : 0.06s CPU ( 2 calls, 0.029 s avg) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU phqscf : 2.67s CPU dynmatrix : 0.00s CPU phqscf : 2.67s CPU solve_linter : 2.66s CPU drhodv : 0.01s CPU dynmat0 : 0.01s CPU dynmat_us : 0.01s CPU d2ionq : 0.00s CPU dynmat_us : 0.01s CPU phqscf : 2.67s CPU solve_linter : 2.66s CPU solve_linter : 2.66s CPU dvqpsi_us : 0.05s CPU ( 20 calls, 0.003 s avg) ortho : 0.00s CPU ( 100 calls, 0.000 s avg) cgsolve : 2.12s CPU ( 100 calls, 0.021 s avg) incdrhoscf : 0.23s CPU ( 100 calls, 0.002 s avg) vpsifft : 0.17s CPU ( 80 calls, 0.002 s avg) dv_of_drho : 0.01s CPU ( 10 calls, 0.001 s avg) mix_pot : 0.01s CPU ( 5 calls, 0.001 s avg) psymdvscf : 0.02s CPU ( 5 calls, 0.004 s avg) dvqpsi_us : 0.05s CPU ( 20 calls, 0.003 s avg) dvqpsi_us_on : 0.00s CPU ( 20 calls, 0.000 s avg) cgsolve : 2.12s CPU ( 100 calls, 0.021 s avg) ch_psi : 2.10s CPU ( 1003 calls, 0.002 s avg) ch_psi : 2.10s CPU ( 1003 calls, 0.002 s avg) h_psiq : 2.03s CPU ( 1003 calls, 0.002 s avg) last : 0.07s CPU ( 1003 calls, 0.000 s avg) h_psiq : 2.03s CPU ( 1003 calls, 0.002 s avg) firstfft : 0.97s CPU ( 3550 calls, 0.000 s avg) secondfft : 0.92s CPU ( 3550 calls, 0.000 s avg) add_vuspsi : 0.03s CPU ( 1243 calls, 0.000 s avg) incdrhoscf : 0.23s CPU ( 100 calls, 0.002 s avg) General routines calbec : 0.06s CPU ( 2426 calls, 0.000 s avg) cft3s : 2.78s CPU ( 10883 calls, 0.000 s avg) davcio : 0.01s CPU ( 476 calls, 0.000 s avg) write_rec : 0.03s CPU ( 6 calls, 0.005 s avg) PHonon/examples/GRID_example/reference/output.8.40000644000700200004540000003553612053145633021103 0ustar marsamoscm Program PHONON v.4.2CVS starts on 13Nov2009 at 16:37:40 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 8 to 8: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = -0.5000000 -1.0000000 0.0000000 RECOVER from restart file failed: file not found Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 91 609 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 16 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.2500000 k( 2) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.2500000 k( 4) = ( -0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.2500000 k( 6) = ( -0.7500000 -1.2500000 -0.2500000), wk = 0.0000000 k( 7) = ( 0.2500000 0.7500000 0.2500000), wk = 0.2500000 k( 8) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 9) = ( 0.7500000 0.2500000 0.2500000), wk = 0.2500000 k( 10) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 11) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.2500000 k( 12) = ( -0.7500000 -1.2500000 -0.7500000), wk = 0.0000000 k( 13) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.2500000 k( 14) = ( -0.2500000 -0.7500000 -0.7500000), wk = 0.0000000 k( 15) = ( 0.7500000 -0.2500000 0.2500000), wk = 0.2500000 k( 16) = ( 0.2500000 -1.2500000 0.2500000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/8.4/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.07 secs per-process dynamical memory: 4.0 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 10.2 total cpu time spent up to now is 0.63 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.2500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.7500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.7500-1.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500 0.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.7500-1.2500-0.7500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.7500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-1.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 Writing output data file alas.save Modes are read from file bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( -0.5000000 -1.0000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 16 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -E W_4 Done Representation 2 1 modes -E* W_2 Done Representation 3 1 modes -B W_3 Done Representation 4 1 modes -B W_3 To be done Representation 5 1 modes -B W_3 Not done in this run Representation 6 1 modes -B W_3 Not done in this run Compute atoms: 1, Alpha used in Ewald sum = 0.7000 PHONON : 1.18s CPU time, 1.20s wall time Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 1.3 secs av.it.: 5.5 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.894E-05 iter # 2 total cpu time : 1.6 secs av.it.: 8.8 thresh= 0.299E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.612E-05 iter # 3 total cpu time : 1.8 secs av.it.: 8.2 thresh= 0.247E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.696E-08 iter # 4 total cpu time : 2.0 secs av.it.: 8.2 thresh= 0.834E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.799E-10 iter # 5 total cpu time : 2.2 secs av.it.: 8.0 thresh= 0.894E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.112E-12 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 5 is not done init_run : 0.07s CPU electrons : 0.56s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.00s CPU Called by electrons: c_bands : 0.56s CPU v_of_rho : 0.00s CPU ( 2 calls, 0.002 s avg) Called by c_bands: init_us_2 : 0.01s CPU ( 80 calls, 0.000 s avg) cegterg : 0.42s CPU ( 16 calls, 0.027 s avg) Called by *egterg: h_psi : 0.48s CPU ( 196 calls, 0.002 s avg) g_psi : 0.01s CPU ( 164 calls, 0.000 s avg) cdiaghg : 0.02s CPU ( 180 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.00s CPU ( 558 calls, 0.000 s avg) General routines calbec : 0.04s CPU ( 1032 calls, 0.000 s avg) cft3s : 1.26s CPU ( 4960 calls, 0.000 s avg) davcio : 0.00s CPU ( 266 calls, 0.000 s avg) Parallel routines PHONON : 2.19s CPU time, 2.24s wall time INITIALIZATION: phq_setup : 0.01s CPU phq_init : 0.04s CPU phq_init : 0.04s CPU init_vloc : 0.00s CPU ( 2 calls, 0.001 s avg) init_us_1 : 0.06s CPU ( 2 calls, 0.029 s avg) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU phqscf : 1.01s CPU dynmatrix : 0.00s CPU phqscf : 1.01s CPU solve_linter : 1.00s CPU drhodv : 0.00s CPU dynmat0 : 0.01s CPU dynmat_us : 0.01s CPU d2ionq : 0.00s CPU dynmat_us : 0.01s CPU phqscf : 1.01s CPU solve_linter : 1.00s CPU solve_linter : 1.00s CPU dvqpsi_us : 0.02s CPU ( 8 calls, 0.003 s avg) ortho : 0.00s CPU ( 40 calls, 0.000 s avg) cgsolve : 0.75s CPU ( 40 calls, 0.019 s avg) incdrhoscf : 0.09s CPU ( 40 calls, 0.002 s avg) vpsifft : 0.07s CPU ( 32 calls, 0.002 s avg) dv_of_drho : 0.01s CPU ( 5 calls, 0.001 s avg) mix_pot : 0.00s CPU ( 5 calls, 0.000 s avg) psymdvscf : 0.01s CPU ( 5 calls, 0.002 s avg) dvqpsi_us : 0.02s CPU ( 8 calls, 0.003 s avg) dvqpsi_us_on : 0.00s CPU ( 8 calls, 0.000 s avg) cgsolve : 0.75s CPU ( 40 calls, 0.019 s avg) ch_psi : 0.74s CPU ( 362 calls, 0.002 s avg) ch_psi : 0.74s CPU ( 362 calls, 0.002 s avg) h_psiq : 0.71s CPU ( 362 calls, 0.002 s avg) last : 0.02s CPU ( 362 calls, 0.000 s avg) h_psiq : 0.71s CPU ( 362 calls, 0.002 s avg) firstfft : 0.34s CPU ( 1294 calls, 0.000 s avg) secondfft : 0.32s CPU ( 1294 calls, 0.000 s avg) add_vuspsi : 0.00s CPU ( 558 calls, 0.000 s avg) incdrhoscf : 0.09s CPU ( 40 calls, 0.002 s avg) General routines calbec : 0.04s CPU ( 1032 calls, 0.000 s avg) cft3s : 1.26s CPU ( 4960 calls, 0.000 s avg) davcio : 0.00s CPU ( 266 calls, 0.000 s avg) write_rec : 0.04s CPU ( 6 calls, 0.006 s avg) PHonon/examples/GRID_example/reference/output.3.10000644000700200004540000003314012053145633021060 0ustar marsamoscm Program PHONON v.4.2CVS starts on 13Nov2009 at 16:35:46 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 3 to 3: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.5000000 -0.5000000 0.5000000 RECOVER from restart file failed: file not found Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 537 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 10 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.3750000 k( 2) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.7500000 k( 4) = ( 0.7500000 -0.2500000 1.2500000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 6) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 7) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.3750000 k( 8) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 9) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.3750000 k( 10) = ( -0.2500000 -0.7500000 0.7500000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/3.1/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.07 secs per-process dynamical memory: 4.0 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 10.4 total cpu time spent up to now is 0.43 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500-0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.2500 1.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.7500-0.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.7500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 Writing output data file alas.save Modes are read from file bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.5000000 -0.5000000 0.5000000 ) 7 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 10 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 2 modes -E L_3 To be done Representation 2 1 modes -E L_3 Not done in this run Representation 3 2 modes -E L_3 Not done in this run Representation 4 1 modes -A_1 L_1 Not done in this run Compute atoms: 2, Alpha used in Ewald sum = 0.7000 PHONON : 0.93s CPU time, 0.96s wall time Representation # 1 modes # 1 2 Self-consistent Calculation iter # 1 total cpu time : 1.1 secs av.it.: 6.2 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.154E-05 iter # 2 total cpu time : 1.4 secs av.it.: 9.2 thresh= 0.124E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.130E-06 iter # 3 total cpu time : 1.7 secs av.it.: 9.0 thresh= 0.361E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.894E-10 iter # 4 total cpu time : 2.0 secs av.it.: 9.2 thresh= 0.946E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.705E-12 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 2 is not done init_run : 0.07s CPU electrons : 0.36s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.00s CPU Called by electrons: c_bands : 0.36s CPU v_of_rho : 0.00s CPU ( 2 calls, 0.002 s avg) Called by c_bands: init_us_2 : 0.01s CPU ( 45 calls, 0.000 s avg) cegterg : 0.27s CPU ( 10 calls, 0.027 s avg) Called by *egterg: h_psi : 0.31s CPU ( 124 calls, 0.002 s avg) g_psi : 0.01s CPU ( 104 calls, 0.000 s avg) cdiaghg : 0.02s CPU ( 114 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.01s CPU ( 519 calls, 0.000 s avg) General routines calbec : 0.04s CPU ( 1004 calls, 0.000 s avg) cft3s : 1.16s CPU ( 4549 calls, 0.000 s avg) davcio : 0.00s CPU ( 201 calls, 0.000 s avg) Parallel routines PHONON : 2.01s CPU time, 2.06s wall time INITIALIZATION: phq_setup : 0.01s CPU phq_init : 0.04s CPU phq_init : 0.04s CPU init_vloc : 0.00s CPU ( 2 calls, 0.001 s avg) init_us_1 : 0.06s CPU ( 2 calls, 0.030 s avg) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU phqscf : 1.08s CPU dynmatrix : 0.00s CPU phqscf : 1.08s CPU solve_linter : 1.07s CPU drhodv : 0.01s CPU dynmat0 : 0.01s CPU dynmat_us : 0.00s CPU d2ionq : 0.00s CPU dynmat_us : 0.00s CPU phqscf : 1.08s CPU solve_linter : 1.07s CPU solve_linter : 1.07s CPU dvqpsi_us : 0.03s CPU ( 10 calls, 0.003 s avg) ortho : 0.00s CPU ( 40 calls, 0.000 s avg) cgsolve : 0.82s CPU ( 40 calls, 0.020 s avg) incdrhoscf : 0.10s CPU ( 40 calls, 0.002 s avg) vpsifft : 0.06s CPU ( 30 calls, 0.002 s avg) dv_of_drho : 0.01s CPU ( 8 calls, 0.001 s avg) mix_pot : 0.00s CPU ( 4 calls, 0.001 s avg) psymdvscf : 0.02s CPU ( 4 calls, 0.004 s avg) dvqpsi_us : 0.03s CPU ( 10 calls, 0.003 s avg) dvqpsi_us_on : 0.00s CPU ( 10 calls, 0.000 s avg) cgsolve : 0.82s CPU ( 40 calls, 0.020 s avg) ch_psi : 0.81s CPU ( 395 calls, 0.002 s avg) ch_psi : 0.81s CPU ( 395 calls, 0.002 s avg) h_psiq : 0.78s CPU ( 395 calls, 0.002 s avg) last : 0.03s CPU ( 395 calls, 0.000 s avg) h_psiq : 0.78s CPU ( 395 calls, 0.002 s avg) firstfft : 0.38s CPU ( 1395 calls, 0.000 s avg) secondfft : 0.35s CPU ( 1395 calls, 0.000 s avg) add_vuspsi : 0.01s CPU ( 519 calls, 0.000 s avg) incdrhoscf : 0.10s CPU ( 40 calls, 0.002 s avg) General routines calbec : 0.04s CPU ( 1004 calls, 0.000 s avg) cft3s : 1.16s CPU ( 4549 calls, 0.000 s avg) davcio : 0.00s CPU ( 201 calls, 0.000 s avg) write_rec : 0.03s CPU ( 5 calls, 0.005 s avg) PHonon/examples/GRID_example/reference/output.4.10000644000700200004540000004127012053145633021064 0ustar marsamoscm Program PHONON v.4.2CVS starts on 13Nov2009 at 16:35:56 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 4 to 4: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.0000000 0.5000000 0.0000000 RECOVER from restart file failed: file not found Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 531 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 24 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 2) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.2500000 k( 4) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 6) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 8) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0000000 k( 9) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 10) = ( 0.2500000 0.7500000 -0.2500000), wk = 0.0000000 k( 11) = ( 0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 12) = ( 0.2500000 1.2500000 0.2500000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 14) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 15) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.2500000 k( 16) = ( 0.7500000 0.2500000 -0.2500000), wk = 0.0000000 k( 17) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.2500000 k( 18) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.0000000 k( 19) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.2500000 k( 20) = ( 0.2500000 0.7500000 -0.7500000), wk = 0.0000000 k( 21) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 22) = ( -0.2500000 1.2500000 0.2500000), wk = 0.0000000 k( 23) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 24) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/4.1/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.07 secs per-process dynamical memory: 4.0 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 10.3 total cpu time spent up to now is 0.96 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 1.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500-0.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500 0.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 1.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 Writing output data file alas.save Modes are read from file bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.5000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 24 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -B_2 D_4 S_4 To be done Representation 2 1 modes -A_1 D_1 S_1 Not done in this run Representation 3 1 modes -B_1 D_3 S_3 Not done in this run Representation 4 1 modes -B_2 D_4 S_4 Not done in this run Representation 5 1 modes -B_2 D_4 S_4 Not done in this run Representation 6 1 modes -B_1 D_3 S_3 Not done in this run Compute atoms: 2, Alpha used in Ewald sum = 0.7000 PHONON : 1.50s CPU time, 1.52s wall time Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 1.8 secs av.it.: 6.5 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.192E-02 iter # 2 total cpu time : 2.1 secs av.it.: 8.0 thresh= 0.438E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.160E-01 iter # 3 total cpu time : 2.3 secs av.it.: 7.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.211E-05 iter # 4 total cpu time : 2.6 secs av.it.: 8.2 thresh= 0.145E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.257E-07 iter # 5 total cpu time : 2.9 secs av.it.: 8.7 thresh= 0.160E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.708E-10 iter # 6 total cpu time : 3.2 secs av.it.: 8.2 thresh= 0.842E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.479E-10 iter # 7 total cpu time : 3.5 secs av.it.: 7.3 thresh= 0.692E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.433E-10 iter # 8 total cpu time : 3.8 secs av.it.: 7.1 thresh= 0.658E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.418E-14 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 2 is not done init_run : 0.07s CPU electrons : 0.88s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.00s CPU Called by electrons: c_bands : 0.88s CPU v_of_rho : 0.00s CPU ( 2 calls, 0.002 s avg) Called by c_bands: init_us_2 : 0.02s CPU ( 156 calls, 0.000 s avg) cegterg : 0.68s CPU ( 24 calls, 0.028 s avg) Called by *egterg: h_psi : 0.76s CPU ( 296 calls, 0.003 s avg) g_psi : 0.01s CPU ( 248 calls, 0.000 s avg) cdiaghg : 0.03s CPU ( 272 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.03s CPU ( 1159 calls, 0.000 s avg) General routines calbec : 0.06s CPU ( 2190 calls, 0.000 s avg) cft3s : 2.59s CPU ( 10253 calls, 0.000 s avg) davcio : 0.00s CPU ( 602 calls, 0.000 s avg) Parallel routines PHONON : 3.79s CPU time, 3.87s wall time INITIALIZATION: phq_setup : 0.01s CPU phq_init : 0.04s CPU phq_init : 0.04s CPU init_vloc : 0.00s CPU ( 2 calls, 0.001 s avg) init_us_1 : 0.06s CPU ( 2 calls, 0.029 s avg) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU phqscf : 2.29s CPU dynmatrix : 0.00s CPU phqscf : 2.29s CPU solve_linter : 2.28s CPU drhodv : 0.01s CPU dynmat0 : 0.01s CPU dynmat_us : 0.01s CPU d2ionq : 0.00s CPU dynmat_us : 0.01s CPU phqscf : 2.29s CPU solve_linter : 2.28s CPU solve_linter : 2.28s CPU dvqpsi_us : 0.03s CPU ( 12 calls, 0.003 s avg) ortho : 0.00s CPU ( 96 calls, 0.000 s avg) cgsolve : 1.74s CPU ( 96 calls, 0.018 s avg) incdrhoscf : 0.22s CPU ( 96 calls, 0.002 s avg) vpsifft : 0.18s CPU ( 84 calls, 0.002 s avg) dv_of_drho : 0.01s CPU ( 8 calls, 0.001 s avg) mix_pot : 0.00s CPU ( 8 calls, 0.001 s avg) psymdvscf : 0.01s CPU ( 8 calls, 0.001 s avg) dvqpsi_us : 0.03s CPU ( 12 calls, 0.003 s avg) dvqpsi_us_on : 0.00s CPU ( 12 calls, 0.000 s avg) cgsolve : 1.74s CPU ( 96 calls, 0.018 s avg) ch_psi : 1.72s CPU ( 863 calls, 0.002 s avg) ch_psi : 1.72s CPU ( 863 calls, 0.002 s avg) h_psiq : 1.66s CPU ( 863 calls, 0.002 s avg) last : 0.05s CPU ( 863 calls, 0.000 s avg) h_psiq : 1.66s CPU ( 863 calls, 0.002 s avg) firstfft : 0.79s CPU ( 3054 calls, 0.000 s avg) secondfft : 0.74s CPU ( 3054 calls, 0.000 s avg) add_vuspsi : 0.03s CPU ( 1159 calls, 0.000 s avg) incdrhoscf : 0.22s CPU ( 96 calls, 0.002 s avg) General routines calbec : 0.06s CPU ( 2190 calls, 0.000 s avg) cft3s : 2.59s CPU ( 10253 calls, 0.000 s avg) davcio : 0.00s CPU ( 602 calls, 0.000 s avg) write_rec : 0.05s CPU ( 9 calls, 0.005 s avg) PHonon/examples/GRID_example/reference/output.2.40000644000700200004540000004036412053145633021070 0ustar marsamoscm Program PHONON v.4.2CVS starts on 13Nov2009 at 16:35:42 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 2 to 2: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = -0.2500000 0.2500000 -0.2500000 RECOVER from restart file failed: file not found Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 531 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 20 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1875000 k( 2) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.3750000 k( 4) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1875000 k( 8) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0000000 k( 9) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 10) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 11) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.1875000 k( 12) = ( -0.5000000 0.5000000 -1.0000000), wk = 0.0000000 k( 13) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.1875000 k( 14) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 15) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.3750000 k( 16) = ( -0.5000000 0.0000000 -1.0000000), wk = 0.0000000 k( 17) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1875000 k( 18) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0000000 k( 19) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1875000 k( 20) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 331, 4) NL pseudopotentials 0.04 Mb ( 331, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 331, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/2.4/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.07 secs per-process dynamical memory: 4.0 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 10.0 total cpu time spent up to now is 0.78 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.0000 0.5000 0.0000 band energies (ev): -6.1428 1.9398 3.7849 3.7849 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.0000 0.5000 0.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.5000 0.5000-0.5000 band energies (ev): -5.4216 -0.6402 4.3485 4.3485 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.5000 0.0000-0.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.0000 0.0000 0.0000 band energies (ev): -6.9795 5.1763 5.1763 5.1763 k =-0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.5000 0.5000-1.0000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k =-0.7500-0.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-1.0000 0.0000 0.0000 band energies (ev): -4.8214 -0.4470 2.9275 2.9275 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.5000 0.0000-1.0000 band energies (ev): -4.7849 -0.0517 1.7950 2.1911 k = 0.2500-0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.0000 0.0000 0.5000 band energies (ev): -6.1428 1.9398 3.7849 3.7849 k =-0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.5000 0.5000 0.5000 band energies (ev): -5.4216 -0.6402 4.3485 4.3485 Writing output data file alas.save Modes are read from file bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( -0.2500000 0.2500000 -0.2500000 ) 6 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 20 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 2 modes -E L_3 Done Representation 2 1 modes -E L_3 Done Representation 3 2 modes -E L_3 Done Representation 4 1 modes -A_1 L_1 To be done Compute atoms: 1, Alpha used in Ewald sum = 0.7000 PHONON : 1.30s CPU time, 1.56s wall time Representation # 4 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 1.5 secs av.it.: 5.6 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.651E-03 iter # 2 total cpu time : 1.7 secs av.it.: 7.6 thresh= 0.255E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.593E-02 iter # 3 total cpu time : 1.9 secs av.it.: 6.1 thresh= 0.770E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.226E-06 iter # 4 total cpu time : 2.2 secs av.it.: 8.1 thresh= 0.475E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.762E-08 iter # 5 total cpu time : 2.5 secs av.it.: 8.1 thresh= 0.873E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.137E-08 iter # 6 total cpu time : 2.7 secs av.it.: 7.0 thresh= 0.371E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.468E-09 iter # 7 total cpu time : 2.9 secs av.it.: 7.4 thresh= 0.216E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.189E-10 iter # 8 total cpu time : 3.2 secs av.it.: 7.5 thresh= 0.434E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.233E-12 End of self-consistent calculation Convergence has been achieved Number of q in the star = 4 List of q in the star: 1 -0.250000000 0.250000000 -0.250000000 2 0.250000000 0.250000000 0.250000000 3 0.250000000 -0.250000000 -0.250000000 4 -0.250000000 -0.250000000 0.250000000 In addition there is the -q list: 1 0.250000000 -0.250000000 0.250000000 2 -0.250000000 -0.250000000 -0.250000000 3 -0.250000000 0.250000000 0.250000000 4 0.250000000 0.250000000 -0.250000000 init_run : 0.07s CPU electrons : 0.71s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.00s CPU Called by electrons: c_bands : 0.71s CPU v_of_rho : 0.00s CPU ( 2 calls, 0.002 s avg) Called by c_bands: init_us_2 : 0.01s CPU ( 130 calls, 0.000 s avg) cegterg : 0.54s CPU ( 20 calls, 0.027 s avg) Called by *egterg: h_psi : 0.61s CPU ( 240 calls, 0.003 s avg) g_psi : 0.01s CPU ( 200 calls, 0.000 s avg) cdiaghg : 0.02s CPU ( 220 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.03s CPU ( 931 calls, 0.000 s avg) General routines calbec : 0.04s CPU ( 1762 calls, 0.000 s avg) cft3s : 2.09s CPU ( 8251 calls, 0.000 s avg) davcio : 0.00s CPU ( 512 calls, 0.000 s avg) Parallel routines PHONON : 3.18s CPU time, 3.47s wall time INITIALIZATION: phq_setup : 0.01s CPU phq_init : 0.04s CPU phq_init : 0.04s CPU init_vloc : 0.00s CPU ( 2 calls, 0.001 s avg) init_us_1 : 0.06s CPU ( 2 calls, 0.029 s avg) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU phqscf : 1.87s CPU dynmatrix : 0.00s CPU phqscf : 1.87s CPU solve_linter : 1.86s CPU drhodv : 0.00s CPU dynmat0 : 0.01s CPU dynmat_us : 0.01s CPU d2ionq : 0.00s CPU dynmat_us : 0.01s CPU phqscf : 1.87s CPU solve_linter : 1.86s CPU solve_linter : 1.86s CPU dvqpsi_us : 0.03s CPU ( 10 calls, 0.003 s avg) ortho : 0.00s CPU ( 80 calls, 0.000 s avg) cgsolve : 1.39s CPU ( 80 calls, 0.017 s avg) incdrhoscf : 0.20s CPU ( 80 calls, 0.002 s avg) vpsifft : 0.15s CPU ( 70 calls, 0.002 s avg) dv_of_drho : 0.01s CPU ( 8 calls, 0.001 s avg) mix_pot : 0.01s CPU ( 8 calls, 0.001 s avg) psymdvscf : 0.02s CPU ( 8 calls, 0.002 s avg) dvqpsi_us : 0.03s CPU ( 10 calls, 0.003 s avg) dvqpsi_us_on : 0.00s CPU ( 10 calls, 0.000 s avg) cgsolve : 1.39s CPU ( 80 calls, 0.017 s avg) ch_psi : 1.38s CPU ( 691 calls, 0.002 s avg) ch_psi : 1.38s CPU ( 691 calls, 0.002 s avg) h_psiq : 1.33s CPU ( 691 calls, 0.002 s avg) last : 0.04s CPU ( 691 calls, 0.000 s avg) h_psiq : 1.33s CPU ( 691 calls, 0.002 s avg) firstfft : 0.62s CPU ( 2402 calls, 0.000 s avg) secondfft : 0.59s CPU ( 2402 calls, 0.000 s avg) add_vuspsi : 0.03s CPU ( 931 calls, 0.000 s avg) incdrhoscf : 0.20s CPU ( 80 calls, 0.002 s avg) General routines calbec : 0.04s CPU ( 1762 calls, 0.000 s avg) cft3s : 2.09s CPU ( 8251 calls, 0.000 s avg) davcio : 0.00s CPU ( 512 calls, 0.000 s avg) write_rec : 0.04s CPU ( 9 calls, 0.005 s avg) PHonon/examples/GRID_example/reference/output.4.20000644000700200004540000004043412053145633021066 0ustar marsamoscm Program PHONON v.4.2CVS starts on 13Nov2009 at 16:36: 0 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 4 to 4: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.0000000 0.5000000 0.0000000 RECOVER from restart file failed: file not found Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 531 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 24 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 2) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.2500000 k( 4) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 6) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 8) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0000000 k( 9) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 10) = ( 0.2500000 0.7500000 -0.2500000), wk = 0.0000000 k( 11) = ( 0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 12) = ( 0.2500000 1.2500000 0.2500000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 14) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 15) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.2500000 k( 16) = ( 0.7500000 0.2500000 -0.2500000), wk = 0.0000000 k( 17) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.2500000 k( 18) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.0000000 k( 19) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.2500000 k( 20) = ( 0.2500000 0.7500000 -0.7500000), wk = 0.0000000 k( 21) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 22) = ( -0.2500000 1.2500000 0.2500000), wk = 0.0000000 k( 23) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 24) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/4.2/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.07 secs per-process dynamical memory: 4.0 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 10.3 total cpu time spent up to now is 0.94 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 1.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500-0.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500 0.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 1.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 Writing output data file alas.save Modes are read from file bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.5000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 24 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -B_2 D_4 S_4 Done Representation 2 1 modes -A_1 D_1 S_1 To be done Representation 3 1 modes -B_1 D_3 S_3 Not done in this run Representation 4 1 modes -B_2 D_4 S_4 Not done in this run Representation 5 1 modes -B_2 D_4 S_4 Not done in this run Representation 6 1 modes -B_1 D_3 S_3 Not done in this run Compute atoms: 2, Alpha used in Ewald sum = 0.7000 PHONON : 1.49s CPU time, 1.52s wall time Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 1.7 secs av.it.: 5.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.877E-05 iter # 2 total cpu time : 2.0 secs av.it.: 8.4 thresh= 0.296E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.118E-05 iter # 3 total cpu time : 2.3 secs av.it.: 8.2 thresh= 0.109E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.385E-09 iter # 4 total cpu time : 2.6 secs av.it.: 8.0 thresh= 0.196E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.153E-10 iter # 5 total cpu time : 2.9 secs av.it.: 8.0 thresh= 0.391E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.667E-13 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 3 is not done init_run : 0.07s CPU electrons : 0.87s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.01s CPU Called by electrons: c_bands : 0.87s CPU v_of_rho : 0.00s CPU ( 2 calls, 0.002 s avg) Called by c_bands: init_us_2 : 0.03s CPU ( 120 calls, 0.000 s avg) cegterg : 0.67s CPU ( 24 calls, 0.028 s avg) Called by *egterg: h_psi : 0.75s CPU ( 296 calls, 0.003 s avg) g_psi : 0.02s CPU ( 248 calls, 0.000 s avg) cdiaghg : 0.03s CPU ( 272 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.03s CPU ( 845 calls, 0.000 s avg) General routines calbec : 0.04s CPU ( 1562 calls, 0.000 s avg) cft3s : 1.87s CPU ( 7404 calls, 0.000 s avg) davcio : 0.00s CPU ( 386 calls, 0.000 s avg) Parallel routines PHONON : 2.97s CPU time, 3.09s wall time INITIALIZATION: phq_setup : 0.01s CPU phq_init : 0.05s CPU phq_init : 0.05s CPU init_vloc : 0.00s CPU ( 2 calls, 0.000 s avg) init_us_1 : 0.06s CPU ( 2 calls, 0.029 s avg) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU phqscf : 1.48s CPU dynmatrix : 0.00s CPU phqscf : 1.48s CPU solve_linter : 1.47s CPU drhodv : 0.01s CPU dynmat0 : 0.01s CPU dynmat_us : 0.01s CPU d2ionq : 0.00s CPU dynmat_us : 0.01s CPU phqscf : 1.48s CPU solve_linter : 1.47s CPU solve_linter : 1.47s CPU dvqpsi_us : 0.03s CPU ( 12 calls, 0.003 s avg) ortho : 0.00s CPU ( 60 calls, 0.000 s avg) cgsolve : 1.11s CPU ( 60 calls, 0.019 s avg) incdrhoscf : 0.14s CPU ( 60 calls, 0.002 s avg) vpsifft : 0.11s CPU ( 48 calls, 0.002 s avg) dv_of_drho : 0.01s CPU ( 5 calls, 0.001 s avg) mix_pot : 0.00s CPU ( 5 calls, 0.001 s avg) psymdvscf : 0.01s CPU ( 5 calls, 0.002 s avg) dvqpsi_us : 0.03s CPU ( 12 calls, 0.003 s avg) dvqpsi_us_on : 0.00s CPU ( 12 calls, 0.000 s avg) cgsolve : 1.11s CPU ( 60 calls, 0.019 s avg) ch_psi : 1.10s CPU ( 549 calls, 0.002 s avg) ch_psi : 1.10s CPU ( 549 calls, 0.002 s avg) h_psiq : 1.06s CPU ( 549 calls, 0.002 s avg) last : 0.04s CPU ( 549 calls, 0.000 s avg) h_psiq : 1.06s CPU ( 549 calls, 0.002 s avg) firstfft : 0.51s CPU ( 1922 calls, 0.000 s avg) secondfft : 0.47s CPU ( 1922 calls, 0.000 s avg) add_vuspsi : 0.03s CPU ( 845 calls, 0.000 s avg) incdrhoscf : 0.14s CPU ( 60 calls, 0.002 s avg) General routines calbec : 0.04s CPU ( 1562 calls, 0.000 s avg) cft3s : 1.87s CPU ( 7404 calls, 0.000 s avg) davcio : 0.00s CPU ( 386 calls, 0.000 s avg) write_rec : 0.04s CPU ( 6 calls, 0.006 s avg) PHonon/examples/GRID_example/reference/output.7.40000644000700200004540000003225412053145633021074 0ustar marsamoscm Program PHONON v.4.2CVS starts on 13Nov2009 at 16:37:30 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 7 to 7: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.0000000 -1.0000000 0.0000000 RECOVER from restart file failed: file not found Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 531 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 6 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000 k( 2) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 1.0000000 k( 4) = ( 0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( 0.2500000 0.7500000 0.2500000), wk = 0.5000000 k( 6) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/7.4/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.07 secs per-process dynamical memory: 4.0 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 10.3 total cpu time spent up to now is 0.29 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.7500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 Writing output data file alas.save Modes are read from file bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 -1.0000000 0.0000000 ) 9 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 6 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -E X_5 W_3 Done Representation 2 1 modes -E X_5 W_3 Done Representation 3 2 modes -E X_5 W_3 Done Representation 4 2 modes -E X_5 W_3 To be done Compute atoms: 1, Alpha used in Ewald sum = 0.7000 PHONON : 0.81s CPU time, 0.82s wall time Representation # 4 modes # 5 6 Self-consistent Calculation iter # 1 total cpu time : 0.9 secs av.it.: 5.3 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.581E-06 iter # 2 total cpu time : 1.1 secs av.it.: 9.5 thresh= 0.762E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.126E-06 iter # 3 total cpu time : 1.3 secs av.it.: 9.3 thresh= 0.355E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.182E-09 iter # 4 total cpu time : 1.5 secs av.it.: 9.2 thresh= 0.135E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.177E-11 iter # 5 total cpu time : 1.6 secs av.it.: 9.3 thresh= 0.133E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.255E-14 End of self-consistent calculation Convergence has been achieved Number of q in the star = 3 List of q in the star: 1 0.000000000 -1.000000000 0.000000000 2 0.000000000 0.000000000 -1.000000000 3 1.000000000 0.000000000 0.000000000 init_run : 0.07s CPU electrons : 0.21s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.00s CPU Called by electrons: c_bands : 0.21s CPU v_of_rho : 0.00s CPU ( 2 calls, 0.002 s avg) Called by c_bands: init_us_2 : 0.00s CPU ( 30 calls, 0.000 s avg) cegterg : 0.16s CPU ( 6 calls, 0.027 s avg) Called by *egterg: h_psi : 0.18s CPU ( 74 calls, 0.002 s avg) g_psi : 0.00s CPU ( 62 calls, 0.000 s avg) cdiaghg : 0.01s CPU ( 68 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.01s CPU ( 363 calls, 0.000 s avg) General routines calbec : 0.02s CPU ( 706 calls, 0.000 s avg) cft3s : 0.84s CPU ( 3287 calls, 0.000 s avg) davcio : 0.00s CPU ( 161 calls, 0.000 s avg) Parallel routines PHONON : 1.65s CPU time, 1.69s wall time INITIALIZATION: phq_setup : 0.01s CPU phq_init : 0.03s CPU phq_init : 0.03s CPU init_vloc : 0.00s CPU ( 2 calls, 0.001 s avg) init_us_1 : 0.06s CPU ( 2 calls, 0.030 s avg) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU phqscf : 0.84s CPU dynmatrix : 0.00s CPU phqscf : 0.84s CPU solve_linter : 0.83s CPU drhodv : 0.00s CPU dynmat0 : 0.01s CPU dynmat_us : 0.00s CPU d2ionq : 0.00s CPU dynmat_us : 0.00s CPU phqscf : 0.84s CPU solve_linter : 0.83s CPU solve_linter : 0.83s CPU dvqpsi_us : 0.02s CPU ( 6 calls, 0.003 s avg) ortho : 0.00s CPU ( 30 calls, 0.000 s avg) cgsolve : 0.61s CPU ( 30 calls, 0.020 s avg) incdrhoscf : 0.07s CPU ( 30 calls, 0.002 s avg) vpsifft : 0.05s CPU ( 24 calls, 0.002 s avg) dv_of_drho : 0.01s CPU ( 10 calls, 0.001 s avg) mix_pot : 0.00s CPU ( 5 calls, 0.001 s avg) psymdvscf : 0.03s CPU ( 5 calls, 0.006 s avg) dvqpsi_us : 0.02s CPU ( 6 calls, 0.003 s avg) dvqpsi_us_on : 0.00s CPU ( 6 calls, 0.000 s avg) cgsolve : 0.61s CPU ( 30 calls, 0.020 s avg) ch_psi : 0.61s CPU ( 289 calls, 0.002 s avg) ch_psi : 0.61s CPU ( 289 calls, 0.002 s avg) h_psiq : 0.59s CPU ( 289 calls, 0.002 s avg) last : 0.02s CPU ( 289 calls, 0.000 s avg) h_psiq : 0.59s CPU ( 289 calls, 0.002 s avg) firstfft : 0.28s CPU ( 1059 calls, 0.000 s avg) secondfft : 0.27s CPU ( 1059 calls, 0.000 s avg) add_vuspsi : 0.01s CPU ( 363 calls, 0.000 s avg) incdrhoscf : 0.07s CPU ( 30 calls, 0.002 s avg) General routines calbec : 0.02s CPU ( 706 calls, 0.000 s avg) cft3s : 0.84s CPU ( 3287 calls, 0.000 s avg) davcio : 0.00s CPU ( 161 calls, 0.000 s avg) write_rec : 0.03s CPU ( 6 calls, 0.005 s avg) PHonon/examples/GRID_example/reference/output.1.60000644000700200004540000000372612053145633021072 0ustar marsamoscm Program PHONON v.4.2CVS starts on 13Nov2009 at 16:35:30 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 1 to 1: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Exiting... start_irr, 6 > number of representations, 2 Called by init_run: Called by electrons: v_of_rho : 0.00s CPU Called by c_bands: Called by *egterg: Called by h_psi: General routines cft3s : 0.00s CPU ( 3 calls, 0.000 s avg) Parallel routines PHONON : 0.36s CPU time, 0.37s wall time INITIALIZATION: init_vloc : 0.00s CPU init_us_1 : 0.03s CPU DYNAMICAL MATRIX: General routines cft3s : 0.00s CPU ( 3 calls, 0.000 s avg) PHonon/examples/GRID_example/reference/output.8.30000644000700200004540000003555612053145633021104 0ustar marsamoscm Program PHONON v.4.2CVS starts on 13Nov2009 at 16:37:38 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 8 to 8: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = -0.5000000 -1.0000000 0.0000000 RECOVER from restart file failed: file not found Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 91 609 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 16 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.2500000 k( 2) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.2500000 k( 4) = ( -0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.2500000 k( 6) = ( -0.7500000 -1.2500000 -0.2500000), wk = 0.0000000 k( 7) = ( 0.2500000 0.7500000 0.2500000), wk = 0.2500000 k( 8) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 9) = ( 0.7500000 0.2500000 0.2500000), wk = 0.2500000 k( 10) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 11) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.2500000 k( 12) = ( -0.7500000 -1.2500000 -0.7500000), wk = 0.0000000 k( 13) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.2500000 k( 14) = ( -0.2500000 -0.7500000 -0.7500000), wk = 0.0000000 k( 15) = ( 0.7500000 -0.2500000 0.2500000), wk = 0.2500000 k( 16) = ( 0.2500000 -1.2500000 0.2500000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/8.3/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.07 secs per-process dynamical memory: 4.0 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 10.2 total cpu time spent up to now is 0.66 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.2500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.7500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.7500-1.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500 0.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.7500-1.2500-0.7500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.7500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-1.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 Writing output data file alas.save Modes are read from file bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( -0.5000000 -1.0000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 16 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -E W_4 Done Representation 2 1 modes -E* W_2 Done Representation 3 1 modes -B W_3 To be done Representation 4 1 modes -B W_3 Not done in this run Representation 5 1 modes -B W_3 Not done in this run Representation 6 1 modes -B W_3 Not done in this run Compute atoms: 2, Alpha used in Ewald sum = 0.7000 PHONON : 1.19s CPU time, 1.30s wall time Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 1.4 secs av.it.: 6.2 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.282E-04 iter # 2 total cpu time : 1.6 secs av.it.: 9.2 thresh= 0.531E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.135E-04 iter # 3 total cpu time : 1.8 secs av.it.: 8.2 thresh= 0.368E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.156E-08 iter # 4 total cpu time : 2.0 secs av.it.: 8.8 thresh= 0.395E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.570E-10 iter # 5 total cpu time : 2.2 secs av.it.: 8.8 thresh= 0.755E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.117E-12 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 4 is not done init_run : 0.07s CPU electrons : 0.58s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.00s CPU Called by electrons: c_bands : 0.58s CPU v_of_rho : 0.00s CPU ( 2 calls, 0.002 s avg) Called by c_bands: init_us_2 : 0.01s CPU ( 80 calls, 0.000 s avg) cegterg : 0.44s CPU ( 16 calls, 0.027 s avg) Called by *egterg: h_psi : 0.50s CPU ( 196 calls, 0.003 s avg) g_psi : 0.01s CPU ( 164 calls, 0.000 s avg) cdiaghg : 0.02s CPU ( 180 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.01s CPU ( 571 calls, 0.000 s avg) General routines calbec : 0.03s CPU ( 1058 calls, 0.000 s avg) cft3s : 1.34s CPU ( 5118 calls, 0.000 s avg) davcio : 0.00s CPU ( 266 calls, 0.000 s avg) Parallel routines PHONON : 2.25s CPU time, 2.39s wall time INITIALIZATION: phq_setup : 0.01s CPU phq_init : 0.04s CPU phq_init : 0.04s CPU init_vloc : 0.00s CPU ( 2 calls, 0.001 s avg) init_us_1 : 0.06s CPU ( 2 calls, 0.029 s avg) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU phqscf : 1.06s CPU dynmatrix : 0.00s CPU phqscf : 1.06s CPU solve_linter : 1.04s CPU drhodv : 0.00s CPU dynmat0 : 0.01s CPU dynmat_us : 0.01s CPU d2ionq : 0.00s CPU dynmat_us : 0.01s CPU phqscf : 1.06s CPU solve_linter : 1.04s CPU solve_linter : 1.04s CPU dvqpsi_us : 0.02s CPU ( 8 calls, 0.002 s avg) ortho : 0.00s CPU ( 40 calls, 0.000 s avg) cgsolve : 0.80s CPU ( 40 calls, 0.020 s avg) incdrhoscf : 0.09s CPU ( 40 calls, 0.002 s avg) vpsifft : 0.08s CPU ( 32 calls, 0.002 s avg) dv_of_drho : 0.01s CPU ( 5 calls, 0.001 s avg) mix_pot : 0.00s CPU ( 5 calls, 0.000 s avg) psymdvscf : 0.01s CPU ( 5 calls, 0.002 s avg) dvqpsi_us : 0.02s CPU ( 8 calls, 0.002 s avg) dvqpsi_us_on : 0.00s CPU ( 8 calls, 0.000 s avg) cgsolve : 0.80s CPU ( 40 calls, 0.020 s avg) ch_psi : 0.79s CPU ( 375 calls, 0.002 s avg) ch_psi : 0.79s CPU ( 375 calls, 0.002 s avg) h_psiq : 0.75s CPU ( 375 calls, 0.002 s avg) last : 0.03s CPU ( 375 calls, 0.000 s avg) h_psiq : 0.75s CPU ( 375 calls, 0.002 s avg) firstfft : 0.37s CPU ( 1373 calls, 0.000 s avg) secondfft : 0.34s CPU ( 1373 calls, 0.000 s avg) add_vuspsi : 0.01s CPU ( 571 calls, 0.000 s avg) incdrhoscf : 0.09s CPU ( 40 calls, 0.002 s avg) General routines calbec : 0.03s CPU ( 1058 calls, 0.000 s avg) cft3s : 1.34s CPU ( 5118 calls, 0.000 s avg) davcio : 0.00s CPU ( 266 calls, 0.000 s avg) write_rec : 0.04s CPU ( 6 calls, 0.006 s avg) PHonon/examples/GRID_example/run_example_20000755000700200004540000001164612053145633020034 0ustar marsamoscm#!/bin/sh ############################################################################### ## ## HIGH VERBOSITY EXAMPLE ## ############################################################################### # run from directory where this script is cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname EXAMPLE_DIR=`pwd` # check whether echo has the -e option if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi $ECHO $ECHO "$EXAMPLE_DIR : starting" $ECHO $ECHO "This example shows how to calculate electron-phonon interaction" $ECHO "coefficients for fcc Al using the GRID parallelization on q-vectors." # set the needed environment variables . ../../../environment_variables # required executables and pseudopotentials BIN_LIST="pw.x ph.x q2r.x matdyn.x lambda.x" PSEUDO_LIST="Al.pz-vbc.UPF" $ECHO $ECHO " executables directory: $BIN_DIR" $ECHO " pseudo directory: $PSEUDO_DIR" $ECHO " temporary directory: $TMP_DIR" $ECHO " checking that needed directories and files exist...\c" # check for directories for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do if test ! -d $DIR ; then $ECHO $ECHO "ERROR: $DIR not existent or not a directory" $ECHO "Aborting" exit 1 fi done for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results_2" ; do if test ! -d $DIR ; then mkdir $DIR fi done cd $EXAMPLE_DIR/results_2 # check for executables for FILE in $BIN_LIST ; do if test ! -x $BIN_DIR/$FILE ; then $ECHO $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable" $ECHO "Aborting" exit 1 fi done # check for pseudopotentials for FILE in $PSEUDO_LIST ; do if test ! -r $PSEUDO_DIR/$FILE ; then $ECHO $ECHO "Downloading $FILE to $PSEUDO_DIR...\c" $WGET $PSEUDO_DIR/$FILE $NETWORK_PSEUDO/$FILE 2> /dev/null fi if test ! -r $PSEUDO_DIR/$FILE ; then $ECHO $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable" $ECHO "Aborting" exit 1 fi done $ECHO " done" # how to run executables PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX" PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX" Q2R_COMMAND="$PARA_PREFIX $BIN_DIR/q2r.x $PARA_POSTFIX" MATDYN_COMMAND="$PARA_PREFIX $BIN_DIR/matdyn.x $PARA_POSTFIX" LAMBDA_COMMAND="$BIN_DIR/lambda.x " $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO " running ph.x as: $PH_COMMAND" $ECHO " running q2r.x as: $Q2R_COMMAND" $ECHO " running matdyn.x as: $MATDYN_COMMAND" $ECHO " running lambda.x as: $LAMBDA_COMMAND" $ECHO # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/* $ECHO " done" # # SCF at dense k-mesh, good enough for electronic DOS # cat > al.scf.fit.in << EOF &control calculation='scf' restart_mode='from_scratch', prefix='al', pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' / &system ibrav= 2, celldm(1) =7.5, nat= 1, ntyp= 1, ecutwfc =15.0, occupations='smearing', smearing='methfessel-paxton', degauss=0.05, la2F = .true., / &electrons conv_thr = 1.0d-8 mixing_beta = 0.7 / ATOMIC_SPECIES Al 26.98 Al.pz-vbc.UPF ATOMIC_POSITIONS Al 0.00 0.00 0.00 K_POINTS {automatic} 16 16 16 0 0 0 EOF $ECHO " running the scf calculation with dense k-point grid...\c" $PW_COMMAND < al.scf.fit.in > al.scf.fit.out check_failure $? $ECHO " done" # # SCF at k-mesh good enough for phonons # cat > al.scf.in << EOF &control calculation='scf' restart_mode='from_scratch', prefix='al', pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' / &system ibrav= 2, celldm(1) =7.5, nat= 1, ntyp= 1, ecutwfc =15.0, occupations='smearing', smearing='methfessel-paxton', degauss=0.05 / &electrons conv_thr = 1.0d-8 mixing_beta = 0.7 / ATOMIC_SPECIES Al 26.98 Al.pz-vbc.UPF ATOMIC_POSITIONS Al 0.00 0.00 0.00 K_POINTS {automatic} 8 8 8 0 0 0 EOF $ECHO " running the scf calculation...\c" $PW_COMMAND < al.scf.in > al.scf.out check_failure $? $ECHO " done" # for q in `seq 1 8 ` ; do cat > al.elph.in.$q << EOF Electron-phonon coefficients for Al &inputph tr2_ph=1.0d-10, prefix='al', fildvscf='aldv', amass(1)=26.98, outdir='$TMP_DIR/', fildyn='al.dyn', start_q=$q last_q=$q electron_phonon='interpolated', trans=.true., ldisp=.true. nq1=4, nq2=4, nq3=4 / EOF $ECHO " running the el-ph calculation q = "$q"...\c" $PH_COMMAND < al.elph.in.$q > al.elph.out.$q check_failure $? $ECHO " done" done # # q2r and matdyn # cat > q2r.in << EOF &input zasr='simple', fildyn='al.dyn', flfrc='Al444.fc', la2F=.true. / EOF $ECHO " running q2r...\c" $Q2R_COMMAND < q2r.in > q2r.out check_failure $? $ECHO " done" # # # cat > matdyn.in.dos << EOF &input asr='simple', amass(1)=26.98, flfrc='Al444.fc', flfrq='Al444.freq', la2F=.true., dos=.true. fldos='phonon.dos', nk1=10, nk2=10, nk3=10, ndos=50 / EOF $ECHO " running matdyn for a2F(omega) calculation...\c" $MATDYN_COMMAND < matdyn.in.dos > matdyn.out.dos check_failure $? $ECHO " done" # PHonon/examples/GRID_example/run_example_10000755000700200004540000001050712053145633020026 0ustar marsamoscm#!/bin/sh # run from directory where this script is cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname EXAMPLE_DIR=`pwd` # check whether echo has the -e option if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi $ECHO $ECHO "$EXAMPLE_DIR : starting" $ECHO $ECHO "This example shows how to calculate the phonon dispersion on a GRID" $ECHO "for AlAs in zincblende structure. Only q-points are split." # set the needed environment variables . ../../../environment_variables # required executables and pseudopotentials BIN_LIST="pw.x ph.x q2r.x matdyn.x" PSEUDO_LIST="Al.pz-vbc.UPF As.pz-bhs.UPF" $ECHO $ECHO " executables directory: $BIN_DIR" $ECHO " pseudo directory: $PSEUDO_DIR" $ECHO " temporary directory: $TMP_DIR" $ECHO " checking that needed directories and files exist...\c" # check for directories for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do if test ! -d $DIR ; then $ECHO $ECHO "ERROR: $DIR not existent or not a directory" $ECHO "Aborting" exit 1 fi done for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results_1" ; do if test ! -d $DIR ; then mkdir $DIR fi done cd $EXAMPLE_DIR/results_1 # check for executables for FILE in $BIN_LIST ; do if test ! -x $BIN_DIR/$FILE ; then $ECHO $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable" $ECHO "Aborting" exit 1 fi done # check for pseudopotentials for FILE in $PSEUDO_LIST ; do if test ! -r $PSEUDO_DIR/$FILE ; then $ECHO $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable" $ECHO "Aborting" exit 1 fi done $ECHO " done" # how to run executables PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX" PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX" Q2R_COMMAND="$PARA_PREFIX $BIN_DIR/q2r.x $PARA_POSTFIX" MATDYN_COMMAND="$PARA_PREFIX $BIN_DIR/matdyn.x $PARA_POSTFIX" $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO " running ph.x as: $PH_COMMAND" $ECHO " running q2r.x as: $Q2R_COMMAND" $ECHO " running matdyn.x as: $MATDYN_COMMAND" $ECHO # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/* $ECHO " done" # self-consistent calculation cat > alas.scf.in << EOF &control calculation='scf' restart_mode='from_scratch', tstress = .true. tprnfor = .true. prefix='alas', pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' / &system ibrav= 2, celldm(1) =10.50, nat= 2, ntyp= 2, ecutwfc =16.0 / &electrons conv_thr = 1.0d-8 mixing_beta = 0.7 / ATOMIC_SPECIES Al 26.98 Al.pz-vbc.UPF As 74.92 As.pz-bhs.UPF ATOMIC_POSITIONS Al 0.00 0.00 0.00 As 0.25 0.25 0.25 K_POINTS 2 0.25 0.25 0.25 1.0 0.25 0.25 0.75 3.0 EOF $ECHO " running the scf calculation...\c" $PW_COMMAND < alas.scf.in > alas.scf.out check_failure $? $ECHO " done" for q in `seq 1 8 ` ; do cat > input.$q << EOF phonons of AlAs &inputph tr2_ph=1.0d-12, prefix='alas', ldisp=.true., nq1=4, nq2=4, nq3=4 start_q=$q last_q=$q recover=.true., amass(1)=26.98, amass(2)=74.92, outdir="$TMP_DIR/$q", fildyn='alas.dyn', / EOF mkdir $TMP_DIR/$q cp -r $TMP_DIR/alas.* $TMP_DIR/$q $ECHO " running the phonon calculation for q= " $q " ...\c" $PH_COMMAND < input.$q > output.$q $ECHO " done" done # # Please note: if the previous step was done in different machines # here you should copy all the dynamical matrices in the same directory # in which you run q2r.x # cat > q2r.in < C(R)...\c" $Q2R_COMMAND < q2r.in > q2r.out check_failure $? $ECHO " done" cat > matdyn.in < matdyn.out check_failure $? $ECHO " done" cat > phdos.in < phdos.out check_failure $? $ECHO " done" $ECHO $ECHO "$EXAMPLE_DIR: done" PHonon/examples/GRID_example/run_example0000755000700200004540000001370112053145633017605 0ustar marsamoscm#!/bin/sh # run from directory where this script is cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname EXAMPLE_DIR=`pwd` # check whether echo has the -e option if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi $ECHO $ECHO "$EXAMPLE_DIR : starting" $ECHO $ECHO "This example shows how to calculate the phonon dispersion on a GRID" $ECHO "for AlAs in zincblende structure. Both q-points and irreps are split." # set the needed environment variables . ../../../environment_variables # required executables and pseudopotentials BIN_LIST="pw.x ph.x q2r.x matdyn.x" PSEUDO_LIST="Al.pz-vbc.UPF As.pz-bhs.UPF" $ECHO $ECHO " executables directory: $BIN_DIR" $ECHO " pseudo directory: $PSEUDO_DIR" $ECHO " temporary directory: $TMP_DIR" $ECHO " checking that needed directories and files exist...\c" # check for directories for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do if test ! -d $DIR ; then $ECHO $ECHO "ERROR: $DIR not existent or not a directory" $ECHO "Aborting" exit 1 fi done for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do if test ! -d $DIR ; then mkdir $DIR fi done cd $EXAMPLE_DIR/results # check for executables for FILE in $BIN_LIST ; do if test ! -x $BIN_DIR/$FILE ; then $ECHO $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable" $ECHO "Aborting" exit 1 fi done # check for pseudopotentials for FILE in $PSEUDO_LIST ; do if test ! -r $PSEUDO_DIR/$FILE ; then $ECHO $ECHO "Downloading $FILE to $PSEUDO_DIR...\c" $WGET $PSEUDO_DIR/$FILE $NETWORK_PSEUDO/$FILE 2> /dev/null fi if test $? != 0; then $ECHO $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable" $ECHO "Aborting" exit 1 fi done $ECHO " done" # how to run executables PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX" PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX" Q2R_COMMAND="$PARA_PREFIX $BIN_DIR/q2r.x $PARA_POSTFIX" MATDYN_COMMAND="$PARA_PREFIX $BIN_DIR/matdyn.x $PARA_POSTFIX" $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO " running ph.x as: $PH_COMMAND" $ECHO " running q2r.x as: $Q2R_COMMAND" $ECHO " running matdyn.x as: $MATDYN_COMMAND" $ECHO # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/* $ECHO " done" PREFIX='alas' # self-consistent calculation cat > alas.scf.in << EOF &control calculation='scf' restart_mode='from_scratch', tstress = .true. tprnfor = .true. prefix='$PREFIX', pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' / &system ibrav= 2, celldm(1) =10.50, nat= 2, ntyp= 2, ecutwfc =16.0 / &electrons conv_thr = 1.0d-8 mixing_beta = 0.7 / ATOMIC_SPECIES Al 26.98 Al.pz-vbc.UPF As 74.92 As.pz-bhs.UPF ATOMIC_POSITIONS Al 0.00 0.00 0.00 As 0.25 0.25 0.25 K_POINTS 2 0.25 0.25 0.25 1.0 0.25 0.25 0.75 3.0 EOF $ECHO " running the scf calculation...\c" $PW_COMMAND < alas.scf.in > alas.scf.out check_failure $? $ECHO " done" # phonon calculation on a (444) uniform grid of q-points cat > alas.ph.in0 << EOF phonons of AlAs &inputph tr2_ph=1.0d-12, prefix='$PREFIX', ldisp=.true., nq1=4, nq2=4, nq3=4 amass(1)=26.98, amass(2)=74.92, start_irr=0, last_irr=0, outdir='$TMP_DIR/', fildyn='$PREFIX.dyn', / EOF $ECHO " running the phonon calculation ...\c" $PH_COMMAND < alas.ph.in0 > alas.ph.out0 check_failure $? $ECHO " done" for q in `seq 1 8 ` ; do for irr in `seq 1 6` ; do cat > input.$q.$irr << EOF phonons of AlAs &inputph tr2_ph=1.0d-12, prefix='$PREFIX', ldisp=.true., nq1=4, nq2=4, nq3=4 start_q=$q last_q=$q start_irr=$irr last_irr=$irr recover=.true., amass(1)=26.98, amass(2)=74.92, outdir="$TMP_DIR/$q.$irr", fildyn='$PREFIX.dyn', / EOF mkdir $TMP_DIR/$q.$irr cp -r $TMP_DIR/$PREFIX.* $TMP_DIR/$q.$irr mkdir -p $TMP_DIR/$q.$irr/_ph0/$PREFIX.phsave cp -r $TMP_DIR/_ph0/$PREFIX.phsave/* $TMP_DIR/$q.$irr/_ph0/$PREFIX.phsave $ECHO " running the phonon calculation for q= " $q " irr=" $irr "...\c" $PH_COMMAND < input.$q.$irr > output.$q.$irr $ECHO " done" done done # # Collecting all results in a single directory: # for q in `seq 1 8 ` ; do for irr in `seq 1 6` ; do \cp -f $TMP_DIR/$q.$irr/_ph0/$PREFIX.phsave/data-file.$q.$irr.xml $TMP_DIR/_ph0/$PREFIX.phsave >& /dev/null done # # collect also the representation 0 (contribution to the dynamical # matrix independent from the induced charge). # \cp -f $TMP_DIR/$q.1/_ph0/$PREFIX.phsave/data-file.$q.0.xml $TMP_DIR/_ph0/$PREFIX.phsave >& /dev/null done # # cp electric field part # \cp -f $TMP_DIR/1.1/_ph0/$PREFIX.phsave/data-file.1.xml $TMP_DIR/_ph0/$PREFIX.phsave >& /dev/null cat > alas.ph.in << EOF phonons of AlAs &inputph tr2_ph=1.0d-12, prefix='$PREFIX', ldisp=.true., nq1=4, nq2=4, nq3=4 amass(1)=26.98, amass(2)=74.92, recover=.true., outdir='$TMP_DIR/', fildyn='$PREFIX.dyn', / EOF $ECHO " running the phonon calculation to collect the results...\c" $PH_COMMAND < alas.ph.in > alas.ph.out check_failure $? $ECHO " done" cat > q2r.in < C(R)...\c" $Q2R_COMMAND < q2r.in > q2r.out check_failure $? $ECHO " done" cat > matdyn.in < matdyn.out check_failure $? $ECHO " done" cat > phdos.in < phdos.out check_failure $? $ECHO " done" $ECHO $ECHO "$EXAMPLE_DIR: done" PHonon/examples/GRID_example/reference_1/0000755000700200004540000000000012053440303017504 5ustar marsamoscmPHonon/examples/GRID_example/reference_1/output.40000644000700200004540000005612412053145633021151 0ustar marsamoscm Program PHONON v.4.2 starts on 30May2010 at 17:20: 7 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 Dynamical matrices for ( 4, 4, 4,) uniform grid of q-points ( 8q-points): N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.0000000 0.5000000 0.0000000 Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 531 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 24 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 2) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.2500000 k( 4) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.1250000 k( 6) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 8) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0000000 k( 9) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 10) = ( 0.2500000 0.7500000 -0.2500000), wk = 0.0000000 k( 11) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.2500000 k( 12) = ( -0.2500000 0.2500000 0.7500000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 14) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 15) = ( 0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 16) = ( 0.2500000 1.2500000 0.2500000), wk = 0.0000000 k( 17) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.2500000 k( 18) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.0000000 k( 19) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.2500000 k( 20) = ( 0.2500000 0.7500000 -0.7500000), wk = 0.0000000 k( 21) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 22) = ( -0.2500000 1.2500000 0.2500000), wk = 0.0000000 k( 23) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 24) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/4/_ph0alas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.08 secs per-process dynamical memory: 4.1 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 10.3 total cpu time spent up to now is 0.97 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 1.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 1.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.5000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 24 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A_1 D_1 S_1 To be done Representation 2 1 modes -B_1 D_3 S_3 To be done Representation 3 1 modes -B_2 D_4 S_4 To be done Representation 4 1 modes -A_1 D_1 S_1 To be done Representation 5 1 modes -B_2 D_4 S_4 To be done Representation 6 1 modes -B_1 D_3 S_3 To be done Alpha used in Ewald sum = 0.7000 PHONON : 1.56s CPU time, 1.60s WALL time Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 1.9 secs av.it.: 6.5 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.192E-02 iter # 2 total cpu time : 2.2 secs av.it.: 8.0 thresh= 0.438E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.160E-01 iter # 3 total cpu time : 2.5 secs av.it.: 7.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.212E-05 iter # 4 total cpu time : 2.8 secs av.it.: 8.2 thresh= 0.146E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.255E-07 iter # 5 total cpu time : 3.1 secs av.it.: 8.8 thresh= 0.160E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.712E-10 iter # 6 total cpu time : 3.7 secs av.it.: 8.3 thresh= 0.844E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.260E-10 iter # 7 total cpu time : 4.0 secs av.it.: 7.5 thresh= 0.510E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.320E-12 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 4.2 secs av.it.: 5.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.877E-05 iter # 2 total cpu time : 4.6 secs av.it.: 8.4 thresh= 0.296E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.118E-05 iter # 3 total cpu time : 4.9 secs av.it.: 8.2 thresh= 0.109E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.385E-09 iter # 4 total cpu time : 5.2 secs av.it.: 8.0 thresh= 0.196E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.153E-10 iter # 5 total cpu time : 5.5 secs av.it.: 8.2 thresh= 0.391E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.667E-13 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 5.8 secs av.it.: 4.9 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.109E-05 iter # 2 total cpu time : 6.1 secs av.it.: 8.4 thresh= 0.105E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.126E-06 iter # 3 total cpu time : 6.5 secs av.it.: 8.2 thresh= 0.355E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.660E-09 iter # 4 total cpu time : 6.8 secs av.it.: 8.0 thresh= 0.257E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.211E-10 iter # 5 total cpu time : 7.1 secs av.it.: 7.8 thresh= 0.460E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.380E-14 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 7.4 secs av.it.: 5.7 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.375E-03 iter # 2 total cpu time : 7.7 secs av.it.: 8.0 thresh= 0.194E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.291E-02 iter # 3 total cpu time : 8.0 secs av.it.: 6.7 thresh= 0.539E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.566E-06 iter # 4 total cpu time : 8.3 secs av.it.: 7.8 thresh= 0.752E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.575E-08 iter # 5 total cpu time : 8.7 secs av.it.: 8.8 thresh= 0.758E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.105E-09 iter # 6 total cpu time : 9.0 secs av.it.: 8.1 thresh= 0.103E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.430E-09 iter # 7 total cpu time : 9.3 secs av.it.: 7.2 thresh= 0.207E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.103E-10 iter # 8 total cpu time : 9.6 secs av.it.: 7.3 thresh= 0.321E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.244E-13 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 9.9 secs av.it.: 5.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.877E-05 iter # 2 total cpu time : 10.2 secs av.it.: 8.4 thresh= 0.296E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.118E-05 iter # 3 total cpu time : 10.6 secs av.it.: 8.1 thresh= 0.109E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.385E-09 iter # 4 total cpu time : 10.9 secs av.it.: 8.0 thresh= 0.196E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.153E-10 iter # 5 total cpu time : 11.2 secs av.it.: 8.2 thresh= 0.391E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.669E-13 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 11.5 secs av.it.: 4.9 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.109E-05 iter # 2 total cpu time : 11.8 secs av.it.: 8.4 thresh= 0.105E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.126E-06 iter # 3 total cpu time : 12.2 secs av.it.: 8.3 thresh= 0.355E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.661E-09 iter # 4 total cpu time : 12.5 secs av.it.: 7.9 thresh= 0.257E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.211E-10 iter # 5 total cpu time : 12.8 secs av.it.: 7.8 thresh= 0.460E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.380E-14 End of self-consistent calculation Convergence has been achieved Number of q in the star = 6 List of q in the star: 1 0.000000000 0.500000000 0.000000000 2 0.000000000 -0.500000000 0.000000000 3 0.000000000 0.000000000 0.500000000 4 0.000000000 0.000000000 -0.500000000 5 0.500000000 0.000000000 0.000000000 6 -0.500000000 0.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.500000000 0.000000000 ) ************************************************************************** omega( 1) = 2.424114 [THz] = 80.860282 [cm-1] omega( 2) = 2.424114 [THz] = 80.860282 [cm-1] omega( 3) = 4.608747 [THz] = 153.732261 [cm-1] omega( 4) = 10.666423 [THz] = 355.795936 [cm-1] omega( 5) = 10.666423 [THz] = 355.795936 [cm-1] omega( 6) = 12.370800 [THz] = 412.648230 [cm-1] ************************************************************************** Mode symmetry, C_2v (mm2) point group: omega( 1 - 2) = 80.9 [cm-1] --> B_1 D_3 S_3 omega( 1 - 2) = 80.9 [cm-1] --> B_2 D_4 S_4 omega( 3 - 3) = 153.7 [cm-1] --> A_1 D_1 S_1 omega( 4 - 5) = 355.8 [cm-1] --> B_1 D_3 S_3 omega( 4 - 5) = 355.8 [cm-1] --> B_2 D_4 S_4 omega( 6 - 6) = 412.6 [cm-1] --> A_1 D_1 S_1 ************************************************************************** init_run : 0.07s CPU 0.08s WALL ( 1 calls) electrons : 0.88s CPU 0.89s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 0.88s CPU 0.89s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 2 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.08s WALL ( 540 calls) cegterg : 0.68s CPU 0.68s WALL ( 24 calls) Called by *egterg: h_psi : 0.75s CPU 0.76s WALL ( 296 calls) g_psi : 0.02s CPU 0.02s WALL ( 248 calls) cdiaghg : 0.03s CPU 0.03s WALL ( 272 calls) Called by h_psi: add_vuspsi : 0.14s CPU 0.13s WALL ( 4086 calls) General routines calbec : 0.26s CPU 0.26s WALL ( 8284 calls) cft3s : 9.39s CPU 9.43s WALL ( 36076 calls) davcio : 0.01s CPU 0.06s WALL ( 2376 calls) Parallel routines PHONON : 12.48s CPU time, 12.88s WALL time INITIALIZATION: phq_setup : 0.01s CPU 0.01s WALL ( 1 calls) phq_init : 0.05s CPU 0.05s WALL ( 1 calls) phq_init : 0.05s CPU 0.05s WALL ( 1 calls) init_vloc : 0.00s CPU 0.00s WALL ( 2 calls) init_us_1 : 0.06s CPU 0.06s WALL ( 2 calls) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 10.91s CPU 11.27s WALL ( 1 calls) dynmatrix : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 10.91s CPU 11.27s WALL ( 1 calls) solve_linter : 10.81s CPU 11.17s WALL ( 6 calls) drhodv : 0.04s CPU 0.04s WALL ( 6 calls) dynmat0 : 0.01s CPU 0.01s WALL ( 1 calls) dynmat_us : 0.01s CPU 0.01s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmat_us : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 10.91s CPU 11.27s WALL ( 1 calls) solve_linter : 10.81s CPU 11.17s WALL ( 6 calls) solve_linter : 10.81s CPU 11.17s WALL ( 6 calls) dvqpsi_us : 0.20s CPU 0.20s WALL ( 72 calls) ortho : 0.02s CPU 0.02s WALL ( 420 calls) cgsolve : 8.35s CPU 8.41s WALL ( 420 calls) incdrhoscf : 0.99s CPU 0.99s WALL ( 420 calls) vpsifft : 0.77s CPU 0.79s WALL ( 348 calls) dv_of_drho : 0.05s CPU 0.05s WALL ( 35 calls) mix_pot : 0.03s CPU 0.06s WALL ( 35 calls) psymdvscf : 0.06s CPU 0.06s WALL ( 35 calls) dvqpsi_us : 0.20s CPU 0.20s WALL ( 72 calls) dvqpsi_us_on : 0.01s CPU 0.01s WALL ( 72 calls) cgsolve : 8.35s CPU 8.41s WALL ( 420 calls) ch_psi : 8.21s CPU 8.27s WALL ( 3790 calls) ch_psi : 8.21s CPU 8.27s WALL ( 3790 calls) h_psiq : 7.87s CPU 7.92s WALL ( 3790 calls) last : 0.31s CPU 0.31s WALL ( 3790 calls) h_psiq : 7.87s CPU 7.92s WALL ( 3790 calls) firstfft : 3.65s CPU 3.73s WALL ( 13288 calls) secondfft : 3.57s CPU 3.53s WALL ( 13288 calls) add_vuspsi : 0.14s CPU 0.13s WALL ( 4086 calls) incdrhoscf : 0.99s CPU 0.99s WALL ( 420 calls) General routines calbec : 0.26s CPU 0.26s WALL ( 8284 calls) cft3s : 9.39s CPU 9.43s WALL ( 36076 calls) davcio : 0.01s CPU 0.06s WALL ( 2376 calls) write_rec : 0.30s CPU 0.52s WALL ( 41 calls) PHonon/examples/GRID_example/reference_1/alas.phdos0000644000700200004540000002420712053145633021500 0ustar marsamoscm 0.0000E+00 0.0000E+00 0.1000E+01 0.6785E-06 0.2000E+01 0.2714E-05 0.3000E+01 0.6107E-05 0.4000E+01 0.1086E-04 0.5000E+01 0.1696E-04 0.6000E+01 0.2443E-04 0.7000E+01 0.3325E-04 0.8000E+01 0.4343E-04 0.9000E+01 0.5496E-04 0.1000E+02 0.6785E-04 0.1100E+02 0.8210E-04 0.1200E+02 0.9771E-04 0.1300E+02 0.1147E-03 0.1400E+02 0.1330E-03 0.1500E+02 0.1527E-03 0.1600E+02 0.1737E-03 0.1700E+02 0.1961E-03 0.1800E+02 0.2198E-03 0.1900E+02 0.2450E-03 0.2000E+02 0.2714E-03 0.2100E+02 0.2992E-03 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0.2950E+03 0.0000E+00 0.2960E+03 0.0000E+00 0.2970E+03 0.0000E+00 0.2980E+03 0.0000E+00 0.2990E+03 0.0000E+00 0.3000E+03 0.0000E+00 0.3010E+03 0.0000E+00 0.3020E+03 0.0000E+00 0.3030E+03 0.0000E+00 0.3040E+03 0.0000E+00 0.3050E+03 0.0000E+00 0.3060E+03 0.0000E+00 0.3070E+03 0.0000E+00 0.3080E+03 0.0000E+00 0.3090E+03 0.0000E+00 0.3100E+03 0.0000E+00 0.3110E+03 0.0000E+00 0.3120E+03 0.0000E+00 0.3130E+03 0.0000E+00 0.3140E+03 0.0000E+00 0.3150E+03 0.0000E+00 0.3160E+03 0.0000E+00 0.3170E+03 0.0000E+00 0.3180E+03 0.0000E+00 0.3190E+03 0.0000E+00 0.3200E+03 0.0000E+00 0.3210E+03 0.0000E+00 0.3220E+03 0.0000E+00 0.3230E+03 0.0000E+00 0.3240E+03 0.0000E+00 0.3250E+03 0.0000E+00 0.3260E+03 0.0000E+00 0.3270E+03 0.0000E+00 0.3280E+03 0.0000E+00 0.3290E+03 0.0000E+00 0.3300E+03 0.0000E+00 0.3310E+03 0.0000E+00 0.3320E+03 0.0000E+00 0.3330E+03 0.0000E+00 0.3340E+03 0.0000E+00 0.3350E+03 0.0000E+00 0.3360E+03 0.0000E+00 0.3370E+03 0.0000E+00 0.3380E+03 0.0000E+00 0.3390E+03 0.0000E+00 0.3400E+03 0.0000E+00 0.3410E+03 0.0000E+00 0.3420E+03 0.0000E+00 0.3430E+03 0.0000E+00 0.3440E+03 0.0000E+00 0.3450E+03 0.3709E-02 0.3460E+03 0.1575E-01 0.3470E+03 0.3612E-01 0.3480E+03 0.1247E+00 0.3490E+03 0.1022E+00 0.3500E+03 0.8499E-01 0.3510E+03 0.7820E-01 0.3520E+03 0.8075E-01 0.3530E+03 0.8309E-01 0.3540E+03 0.8542E-01 0.3550E+03 0.8773E-01 0.3560E+03 0.9003E-01 0.3570E+03 0.9232E-01 0.3580E+03 0.1046E+00 0.3590E+03 0.1113E+00 0.3600E+03 0.1052E+00 0.3610E+03 0.2316E+00 0.3620E+03 0.1201E+00 0.3630E+03 0.9767E-01 0.3640E+03 0.7455E-01 0.3650E+03 0.5432E-01 0.3660E+03 0.4741E-01 0.3670E+03 0.4226E-01 0.3680E+03 0.3759E-01 0.3690E+03 0.3307E-01 0.3700E+03 0.2847E-01 0.3710E+03 0.2438E-01 0.3720E+03 0.2391E-01 0.3730E+03 0.2431E-01 0.3740E+03 0.2556E-01 0.3750E+03 0.2768E-01 0.3760E+03 0.3078E-01 0.3770E+03 0.3637E-01 0.3780E+03 0.5939E-01 0.3790E+03 0.4317E-01 0.3800E+03 0.3914E-01 0.3810E+03 0.3657E-01 0.3820E+03 0.3477E-01 0.3830E+03 0.3302E-01 0.3840E+03 0.3146E-01 0.3850E+03 0.3009E-01 0.3860E+03 0.2888E-01 0.3870E+03 0.2774E-01 0.3880E+03 0.2668E-01 0.3890E+03 0.2568E-01 0.3900E+03 0.2475E-01 0.3910E+03 0.2390E-01 0.3920E+03 0.2311E-01 0.3930E+03 0.2239E-01 0.3940E+03 0.2148E-01 0.3950E+03 0.2050E-01 0.3960E+03 0.2029E-01 0.3970E+03 0.2182E-01 0.3980E+03 0.2237E-01 0.3990E+03 0.2090E-01 0.4000E+03 0.1778E-01 0.4010E+03 0.1630E-01 0.4020E+03 0.1489E-01 0.4030E+03 0.1355E-01 0.4040E+03 0.1228E-01 0.4050E+03 0.1107E-01 0.4060E+03 0.9933E-02 0.4070E+03 0.8861E-02 0.4080E+03 0.7865E-02 0.4090E+03 0.6972E-02 0.4100E+03 0.7600E-02 0.4110E+03 0.5704E-02 0.4120E+03 0.3071E-02 0.4130E+03 0.1566E-03 0.4140E+03 0.0000E+00 PHonon/examples/GRID_example/reference_1/output.50000644000700200004540000006622412053145633021154 0ustar marsamoscm Program PHONON v.4.2 starts on 30May2010 at 17:20:20 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 Dynamical matrices for ( 4, 4, 4,) uniform grid of q-points ( 8q-points): N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.7500000 -0.2500000 0.7500000 Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 97 645 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 40 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 2) = ( 1.0000000 0.0000000 1.0000000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 4) = ( 1.0000000 0.0000000 1.5000000), wk = 0.0000000 k( 5) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.1250000 k( 6) = ( 0.5000000 -0.5000000 1.0000000), wk = 0.0000000 k( 7) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 8) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0000000 k( 9) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0625000 k( 10) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0000000 k( 11) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 12) = ( 1.0000000 0.0000000 0.5000000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 14) = ( 1.0000000 -0.5000000 1.0000000), wk = 0.0000000 k( 15) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.1250000 k( 16) = ( 0.5000000 -1.0000000 1.0000000), wk = 0.0000000 k( 17) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0625000 k( 18) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0000000 k( 19) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 20) = ( 0.5000000 -0.5000000 1.5000000), wk = 0.0000000 k( 21) = ( 0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 22) = ( 1.0000000 -0.5000000 0.0000000), wk = 0.0000000 k( 23) = ( -0.7500000 0.2500000 -0.2500000), wk = 0.1250000 k( 24) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0000000 k( 25) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0625000 k( 26) = ( 1.0000000 0.5000000 1.0000000), wk = 0.0000000 k( 27) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 28) = ( 0.5000000 -0.5000000 0.0000000), wk = 0.0000000 k( 29) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 30) = ( 1.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 31) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 32) = ( 1.0000000 -0.5000000 1.5000000), wk = 0.0000000 k( 33) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 34) = ( 0.5000000 0.0000000 1.5000000), wk = 0.0000000 k( 35) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 36) = ( 0.5000000 0.5000000 1.0000000), wk = 0.0000000 k( 37) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0625000 k( 38) = ( 0.5000000 -1.0000000 0.5000000), wk = 0.0000000 k( 39) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0625000 k( 40) = ( 1.0000000 -1.0000000 1.0000000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 331, 4) NL pseudopotentials 0.04 Mb ( 331, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 331, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/5/_ph0alas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.08 secs per-process dynamical memory: 4.1 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 9.9 total cpu time spent up to now is 1.67 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 1.0000 0.0000 1.0000 band energies (ev): -4.8214 -0.4470 2.9275 2.9275 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000 0.0000 1.5000 band energies (ev): -4.7849 -0.0517 1.7950 2.1911 k =-0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.5000-0.5000 1.0000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.5000 0.0000 0.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.5000-0.5000 0.5000 band energies (ev): -5.4216 -0.6402 4.3485 4.3485 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 1.0000 0.0000 0.5000 band energies (ev): -4.7849 -0.0517 1.7950 2.1911 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 1.0000-0.5000 1.0000 band energies (ev): -6.1428 1.9398 3.7849 3.7849 k =-0.2500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000-1.0000 1.0000 band energies (ev): -6.1428 1.9398 3.7849 3.7849 k =-0.2500 0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000 0.5000 0.5000 band energies (ev): -5.4216 -0.6402 4.3485 4.3485 k =-0.2500-0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000-0.5000 1.5000 band energies (ev): -5.4216 -0.6402 4.3485 4.3485 k = 0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000-0.5000 0.0000 band energies (ev): -4.7849 -0.0517 1.7950 2.1911 k =-0.7500 0.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.0000 0.0000 0.5000 band energies (ev): -6.1428 1.9398 3.7849 3.7849 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000 0.5000 1.0000 band energies (ev): -6.1428 1.9398 3.7849 3.7849 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000-0.5000 0.0000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k = 0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000 0.0000 0.0000 band energies (ev): -4.8214 -0.4470 2.9275 2.9275 k = 0.2500-0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000-0.5000 1.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k =-0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000 0.0000 1.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k =-0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000 0.5000 1.0000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k =-0.2500-0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000-1.0000 0.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000-1.0000 1.0000 band energies (ev): -6.9795 5.1763 5.1763 5.1763 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.7500000 -0.2500000 0.7500000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A' To be done Representation 2 1 modes -A' To be done Representation 3 1 modes -A'' To be done Representation 4 1 modes -A'' To be done Representation 5 1 modes -A' To be done Representation 6 1 modes -A' To be done Alpha used in Ewald sum = 0.7000 PHONON : 2.30s CPU time, 2.35s WALL time Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 2.8 secs av.it.: 6.3 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.109E-03 iter # 2 total cpu time : 3.4 secs av.it.: 8.8 thresh= 0.104E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.231E-03 iter # 3 total cpu time : 4.0 secs av.it.: 7.8 thresh= 0.152E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.103E-05 iter # 4 total cpu time : 4.5 secs av.it.: 8.5 thresh= 0.102E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.750E-08 iter # 5 total cpu time : 5.1 secs av.it.: 8.7 thresh= 0.866E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.606E-09 iter # 6 total cpu time : 5.7 secs av.it.: 8.6 thresh= 0.246E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.993E-11 iter # 7 total cpu time : 6.3 secs av.it.: 8.4 thresh= 0.315E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.319E-12 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 6.7 secs av.it.: 5.6 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.325E-04 iter # 2 total cpu time : 7.3 secs av.it.: 8.7 thresh= 0.570E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.642E-04 iter # 3 total cpu time : 7.8 secs av.it.: 7.8 thresh= 0.801E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.265E-06 iter # 4 total cpu time : 8.4 secs av.it.: 8.3 thresh= 0.515E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.389E-08 iter # 5 total cpu time : 9.0 secs av.it.: 8.5 thresh= 0.624E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.276E-09 iter # 6 total cpu time : 9.6 secs av.it.: 8.7 thresh= 0.166E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.166E-10 iter # 7 total cpu time : 10.2 secs av.it.: 8.7 thresh= 0.407E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.721E-12 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 10.6 secs av.it.: 4.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.137E-05 iter # 2 total cpu time : 11.2 secs av.it.: 8.4 thresh= 0.117E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.199E-06 iter # 3 total cpu time : 11.9 secs av.it.: 8.2 thresh= 0.446E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.673E-09 iter # 4 total cpu time : 12.5 secs av.it.: 7.8 thresh= 0.259E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.180E-10 iter # 5 total cpu time : 13.0 secs av.it.: 7.5 thresh= 0.424E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.652E-14 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 13.5 secs av.it.: 5.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.102E-04 iter # 2 total cpu time : 14.1 secs av.it.: 8.4 thresh= 0.320E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.164E-05 iter # 3 total cpu time : 14.7 secs av.it.: 8.2 thresh= 0.128E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.397E-09 iter # 4 total cpu time : 15.3 secs av.it.: 8.1 thresh= 0.199E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.142E-10 iter # 5 total cpu time : 15.9 secs av.it.: 8.2 thresh= 0.377E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.559E-13 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 16.4 secs av.it.: 6.4 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.154E-03 iter # 2 total cpu time : 17.0 secs av.it.: 8.8 thresh= 0.124E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.333E-03 iter # 3 total cpu time : 17.6 secs av.it.: 7.8 thresh= 0.182E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.112E-05 iter # 4 total cpu time : 18.2 secs av.it.: 8.4 thresh= 0.106E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.642E-08 iter # 5 total cpu time : 18.8 secs av.it.: 8.8 thresh= 0.801E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.558E-09 iter # 6 total cpu time : 19.4 secs av.it.: 8.6 thresh= 0.236E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.126E-10 iter # 7 total cpu time : 20.0 secs av.it.: 8.4 thresh= 0.355E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.288E-12 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 20.4 secs av.it.: 5.3 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.954E-05 iter # 2 total cpu time : 21.1 secs av.it.: 8.9 thresh= 0.309E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.111E-04 iter # 3 total cpu time : 21.6 secs av.it.: 8.2 thresh= 0.333E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.392E-06 iter # 4 total cpu time : 22.2 secs av.it.: 8.1 thresh= 0.626E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.296E-08 iter # 5 total cpu time : 22.8 secs av.it.: 8.6 thresh= 0.544E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.212E-09 iter # 6 total cpu time : 23.4 secs av.it.: 8.7 thresh= 0.146E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.107E-10 iter # 7 total cpu time : 24.0 secs av.it.: 8.7 thresh= 0.327E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.282E-12 End of self-consistent calculation Convergence has been achieved Number of q in the star = 12 List of q in the star: 1 0.750000000 -0.250000000 0.750000000 2 -0.750000000 -0.750000000 -0.250000000 3 -0.750000000 0.750000000 0.250000000 4 -0.750000000 0.250000000 0.750000000 5 0.750000000 0.250000000 -0.750000000 6 0.750000000 0.750000000 -0.250000000 7 0.750000000 -0.750000000 0.250000000 8 -0.250000000 0.750000000 0.750000000 9 0.250000000 0.750000000 -0.750000000 10 -0.250000000 -0.750000000 -0.750000000 11 0.250000000 -0.750000000 0.750000000 12 -0.750000000 -0.250000000 -0.750000000 In addition there is the -q list: 1 -0.750000000 0.250000000 -0.750000000 2 0.750000000 0.750000000 0.250000000 3 0.750000000 -0.750000000 -0.250000000 4 0.750000000 -0.250000000 -0.750000000 5 -0.750000000 -0.250000000 0.750000000 6 -0.750000000 -0.750000000 0.250000000 7 -0.750000000 0.750000000 -0.250000000 8 0.250000000 -0.750000000 -0.750000000 9 -0.250000000 -0.750000000 0.750000000 10 0.250000000 0.750000000 0.750000000 11 -0.250000000 0.750000000 -0.750000000 12 0.750000000 0.250000000 0.750000000 Diagonalizing the dynamical matrix q = ( 0.750000000 -0.250000000 0.750000000 ) ************************************************************************** omega( 1) = 2.623783 [THz] = 87.520553 [cm-1] omega( 2) = 3.806595 [THz] = 126.975194 [cm-1] omega( 3) = 5.904808 [THz] = 196.964513 [cm-1] omega( 4) = 10.568693 [THz] = 352.536008 [cm-1] omega( 5) = 10.588343 [THz] = 353.191451 [cm-1] omega( 6) = 11.477327 [THz] = 382.844959 [cm-1] ************************************************************************** Mode symmetry, C_s (m) point group: omega( 1 - 1) = 87.5 [cm-1] --> A'' omega( 2 - 2) = 127.0 [cm-1] --> A' omega( 3 - 3) = 197.0 [cm-1] --> A' omega( 4 - 4) = 352.5 [cm-1] --> A'' omega( 5 - 5) = 353.2 [cm-1] --> A' omega( 6 - 6) = 382.8 [cm-1] --> A' ************************************************************************** init_run : 0.07s CPU 0.08s WALL ( 1 calls) electrons : 1.58s CPU 1.60s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 1.58s CPU 1.59s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 2 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.14s WALL ( 960 calls) cegterg : 1.21s CPU 1.21s WALL ( 40 calls) Called by *egterg: h_psi : 1.36s CPU 1.38s WALL ( 477 calls) g_psi : 0.02s CPU 0.03s WALL ( 397 calls) cdiaghg : 0.05s CPU 0.05s WALL ( 437 calls) Called by h_psi: add_vuspsi : 0.24s CPU 0.25s WALL ( 7559 calls) General routines calbec : 0.49s CPU 0.49s WALL ( 15321 calls) cft3s : 18.86s CPU 18.82s WALL ( 67091 calls) davcio : 0.02s CPU 0.22s WALL ( 4152 calls) Parallel routines PHONON : 23.63s CPU time, 24.07s WALL time INITIALIZATION: phq_setup : 0.01s CPU 0.01s WALL ( 1 calls) phq_init : 0.05s CPU 0.05s WALL ( 1 calls) phq_init : 0.05s CPU 0.05s WALL ( 1 calls) init_vloc : 0.00s CPU 0.00s WALL ( 2 calls) init_us_1 : 0.06s CPU 0.06s WALL ( 2 calls) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU 0.02s WALL ( 1 calls) phqscf : 21.32s CPU 21.70s WALL ( 1 calls) dynmatrix : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 21.32s CPU 21.70s WALL ( 1 calls) solve_linter : 21.20s CPU 21.58s WALL ( 6 calls) drhodv : 0.06s CPU 0.06s WALL ( 6 calls) dynmat0 : 0.01s CPU 0.02s WALL ( 1 calls) dynmat_us : 0.01s CPU 0.01s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmat_us : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 21.32s CPU 21.70s WALL ( 1 calls) solve_linter : 21.20s CPU 21.58s WALL ( 6 calls) solve_linter : 21.20s CPU 21.58s WALL ( 6 calls) dvqpsi_us : 0.37s CPU 0.37s WALL ( 120 calls) ortho : 0.04s CPU 0.03s WALL ( 760 calls) cgsolve : 16.73s CPU 16.86s WALL ( 760 calls) incdrhoscf : 1.92s CPU 1.95s WALL ( 760 calls) vpsifft : 1.57s CPU 1.57s WALL ( 640 calls) dv_of_drho : 0.05s CPU 0.05s WALL ( 38 calls) mix_pot : 0.03s CPU 0.19s WALL ( 38 calls) psymdvscf : 0.03s CPU 0.03s WALL ( 38 calls) dvqpsi_us : 0.37s CPU 0.37s WALL ( 120 calls) dvqpsi_us_on : 0.02s CPU 0.01s WALL ( 120 calls) cgsolve : 16.73s CPU 16.86s WALL ( 760 calls) ch_psi : 16.48s CPU 16.58s WALL ( 7082 calls) ch_psi : 16.48s CPU 16.58s WALL ( 7082 calls) h_psiq : 15.82s CPU 15.91s WALL ( 7082 calls) last : 0.60s CPU 0.59s WALL ( 7082 calls) h_psiq : 15.82s CPU 15.91s WALL ( 7082 calls) firstfft : 7.53s CPU 7.54s WALL ( 25222 calls) secondfft : 7.12s CPU 7.13s WALL ( 25222 calls) add_vuspsi : 0.24s CPU 0.25s WALL ( 7559 calls) incdrhoscf : 1.92s CPU 1.95s WALL ( 760 calls) General routines calbec : 0.49s CPU 0.49s WALL ( 15321 calls) cft3s : 18.86s CPU 18.82s WALL ( 67091 calls) davcio : 0.02s CPU 0.22s WALL ( 4152 calls) write_rec : 0.33s CPU 0.36s WALL ( 44 calls) PHonon/examples/GRID_example/reference_1/output.60000644000700200004540000006535412053145633021160 0ustar marsamoscm Program PHONON v.4.2 starts on 30May2010 at 17:20:44 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 Dynamical matrices for ( 4, 4, 4,) uniform grid of q-points ( 8q-points): N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.5000000 0.0000000 0.5000000 Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 537 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 40 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 2) = ( 0.7500000 0.2500000 0.7500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 4) = ( 0.7500000 0.2500000 1.2500000), wk = 0.0000000 k( 5) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.1250000 k( 6) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.0000000 k( 7) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 8) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0000000 k( 9) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0625000 k( 10) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 11) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 12) = ( 0.7500000 0.2500000 0.2500000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 14) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0000000 k( 15) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.1250000 k( 16) = ( 0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 17) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0625000 k( 18) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0000000 k( 19) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 20) = ( 0.2500000 -0.2500000 1.2500000), wk = 0.0000000 k( 21) = ( 0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 22) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 23) = ( -0.7500000 0.2500000 -0.2500000), wk = 0.1250000 k( 24) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0000000 k( 25) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0625000 k( 26) = ( 0.7500000 0.7500000 0.7500000), wk = 0.0000000 k( 27) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 28) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 29) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 30) = ( 0.7500000 0.2500000 -0.2500000), wk = 0.0000000 k( 31) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 32) = ( 0.7500000 -0.2500000 1.2500000), wk = 0.0000000 k( 33) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 34) = ( 0.2500000 0.2500000 1.2500000), wk = 0.0000000 k( 35) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 36) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0000000 k( 37) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0625000 k( 38) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 39) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0625000 k( 40) = ( 0.7500000 -0.7500000 0.7500000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/6/_ph0alas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.08 secs per-process dynamical memory: 4.1 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 10.3 total cpu time spent up to now is 1.59 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500 0.2500 1.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500-0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500 0.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500-0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.7500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500 1.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.7500 0.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500 0.7500 0.7500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500 0.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.2500 1.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500 1.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.7500 0.7500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.5000000 0.0000000 0.5000000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A' To be done Representation 2 1 modes -A' To be done Representation 3 1 modes -A'' To be done Representation 4 1 modes -A'' To be done Representation 5 1 modes -A' To be done Representation 6 1 modes -A' To be done Alpha used in Ewald sum = 0.7000 PHONON : 2.22s CPU time, 2.26s WALL time Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 2.7 secs av.it.: 6.2 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.207E-03 iter # 2 total cpu time : 3.3 secs av.it.: 8.7 thresh= 0.144E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.731E-03 iter # 3 total cpu time : 3.8 secs av.it.: 7.6 thresh= 0.270E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.164E-05 iter # 4 total cpu time : 4.3 secs av.it.: 8.3 thresh= 0.128E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.509E-08 iter # 5 total cpu time : 4.8 secs av.it.: 8.5 thresh= 0.714E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.394E-09 iter # 6 total cpu time : 5.4 secs av.it.: 8.6 thresh= 0.198E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.123E-10 iter # 7 total cpu time : 5.9 secs av.it.: 8.2 thresh= 0.351E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.264E-11 iter # 8 total cpu time : 6.5 secs av.it.: 8.2 thresh= 0.163E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.389E-11 iter # 9 total cpu time : 7.0 secs av.it.: 7.5 thresh= 0.197E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.474E-13 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 7.4 secs av.it.: 5.6 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.253E-04 iter # 2 total cpu time : 8.0 secs av.it.: 8.7 thresh= 0.503E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.914E-04 iter # 3 total cpu time : 8.5 secs av.it.: 7.5 thresh= 0.956E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.155E-06 iter # 4 total cpu time : 9.0 secs av.it.: 8.6 thresh= 0.394E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.230E-08 iter # 5 total cpu time : 9.5 secs av.it.: 8.6 thresh= 0.479E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.156E-09 iter # 6 total cpu time : 10.1 secs av.it.: 8.5 thresh= 0.125E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.220E-10 iter # 7 total cpu time : 10.6 secs av.it.: 8.5 thresh= 0.469E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.468E-12 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 11.0 secs av.it.: 4.7 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.676E-06 iter # 2 total cpu time : 11.5 secs av.it.: 8.4 thresh= 0.822E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.497E-07 iter # 3 total cpu time : 12.1 secs av.it.: 8.2 thresh= 0.223E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.582E-09 iter # 4 total cpu time : 12.6 secs av.it.: 7.7 thresh= 0.241E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.252E-10 iter # 5 total cpu time : 13.1 secs av.it.: 7.5 thresh= 0.502E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.414E-14 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 13.5 secs av.it.: 5.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.650E-05 iter # 2 total cpu time : 14.0 secs av.it.: 8.5 thresh= 0.255E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.617E-06 iter # 3 total cpu time : 14.6 secs av.it.: 8.1 thresh= 0.786E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.367E-09 iter # 4 total cpu time : 15.1 secs av.it.: 7.9 thresh= 0.192E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.117E-10 iter # 5 total cpu time : 15.6 secs av.it.: 7.9 thresh= 0.342E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.691E-13 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 16.1 secs av.it.: 6.2 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.277E-03 iter # 2 total cpu time : 16.6 secs av.it.: 8.8 thresh= 0.166E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.100E-02 iter # 3 total cpu time : 17.1 secs av.it.: 7.5 thresh= 0.316E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.109E-05 iter # 4 total cpu time : 17.7 secs av.it.: 8.7 thresh= 0.104E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.644E-08 iter # 5 total cpu time : 18.2 secs av.it.: 8.2 thresh= 0.802E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.429E-09 iter # 6 total cpu time : 18.8 secs av.it.: 8.4 thresh= 0.207E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.913E-11 iter # 7 total cpu time : 19.3 secs av.it.: 8.4 thresh= 0.302E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.525E-13 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 19.7 secs av.it.: 5.7 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.690E-04 iter # 2 total cpu time : 20.3 secs av.it.: 8.5 thresh= 0.831E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.223E-03 iter # 3 total cpu time : 20.8 secs av.it.: 7.5 thresh= 0.149E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.510E-06 iter # 4 total cpu time : 21.4 secs av.it.: 8.2 thresh= 0.714E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.429E-08 iter # 5 total cpu time : 21.9 secs av.it.: 8.0 thresh= 0.655E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.806E-10 iter # 6 total cpu time : 22.5 secs av.it.: 8.8 thresh= 0.898E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.156E-10 iter # 7 total cpu time : 23.0 secs av.it.: 8.7 thresh= 0.395E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.114E-12 End of self-consistent calculation Convergence has been achieved Number of q in the star = 12 List of q in the star: 1 0.500000000 0.000000000 0.500000000 2 -0.500000000 -0.500000000 0.000000000 3 -0.500000000 0.500000000 0.000000000 4 -0.500000000 0.000000000 0.500000000 5 0.500000000 0.000000000 -0.500000000 6 0.500000000 0.500000000 0.000000000 7 0.500000000 -0.500000000 0.000000000 8 0.000000000 0.500000000 0.500000000 9 0.000000000 0.500000000 -0.500000000 10 0.000000000 -0.500000000 -0.500000000 11 0.000000000 -0.500000000 0.500000000 12 -0.500000000 0.000000000 -0.500000000 Diagonalizing the dynamical matrix q = ( 0.500000000 0.000000000 0.500000000 ) ************************************************************************** omega( 1) = 2.518006 [THz] = 83.992195 [cm-1] omega( 2) = 3.829308 [THz] = 127.732823 [cm-1] omega( 3) = 5.426452 [THz] = 181.008144 [cm-1] omega( 4) = 10.718769 [THz] = 357.542040 [cm-1] omega( 5) = 10.737327 [THz] = 358.161042 [cm-1] omega( 6) = 11.302441 [THz] = 377.011368 [cm-1] ************************************************************************** Mode symmetry, C_s (m) point group: omega( 1 - 1) = 84.0 [cm-1] --> A'' omega( 2 - 2) = 127.7 [cm-1] --> A' omega( 3 - 3) = 181.0 [cm-1] --> A' omega( 4 - 4) = 357.5 [cm-1] --> A' omega( 5 - 5) = 358.2 [cm-1] --> A'' omega( 6 - 6) = 377.0 [cm-1] --> A' ************************************************************************** init_run : 0.08s CPU 0.08s WALL ( 1 calls) electrons : 1.49s CPU 1.51s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 1.49s CPU 1.51s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 2 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.15s WALL ( 1000 calls) cegterg : 1.15s CPU 1.16s WALL ( 40 calls) Called by *egterg: h_psi : 1.28s CPU 1.29s WALL ( 492 calls) g_psi : 0.02s CPU 0.03s WALL ( 412 calls) cdiaghg : 0.07s CPU 0.05s WALL ( 452 calls) Called by h_psi: add_vuspsi : 0.24s CPU 0.26s WALL ( 7864 calls) General routines calbec : 0.53s CPU 0.51s WALL ( 15916 calls) cft3s : 17.72s CPU 17.77s WALL ( 69919 calls) davcio : 0.02s CPU 0.10s WALL ( 4376 calls) Parallel routines PHONON : 22.67s CPU time, 23.08s WALL time INITIALIZATION: phq_setup : 0.01s CPU 0.01s WALL ( 1 calls) phq_init : 0.05s CPU 0.05s WALL ( 1 calls) phq_init : 0.05s CPU 0.05s WALL ( 1 calls) init_vloc : 0.00s CPU 0.00s WALL ( 2 calls) init_us_1 : 0.06s CPU 0.06s WALL ( 2 calls) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU 0.02s WALL ( 1 calls) phqscf : 20.44s CPU 20.81s WALL ( 1 calls) dynmatrix : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 20.44s CPU 20.81s WALL ( 1 calls) solve_linter : 20.33s CPU 20.69s WALL ( 6 calls) drhodv : 0.06s CPU 0.06s WALL ( 6 calls) dynmat0 : 0.01s CPU 0.02s WALL ( 1 calls) dynmat_us : 0.01s CPU 0.01s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmat_us : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 20.44s CPU 20.81s WALL ( 1 calls) solve_linter : 20.33s CPU 20.69s WALL ( 6 calls) solve_linter : 20.33s CPU 20.69s WALL ( 6 calls) dvqpsi_us : 0.33s CPU 0.33s WALL ( 120 calls) ortho : 0.04s CPU 0.03s WALL ( 800 calls) cgsolve : 16.00s CPU 16.17s WALL ( 800 calls) incdrhoscf : 1.88s CPU 1.87s WALL ( 800 calls) vpsifft : 1.50s CPU 1.52s WALL ( 680 calls) dv_of_drho : 0.05s CPU 0.05s WALL ( 40 calls) mix_pot : 0.03s CPU 0.07s WALL ( 40 calls) psymdvscf : 0.03s CPU 0.04s WALL ( 40 calls) dvqpsi_us : 0.33s CPU 0.33s WALL ( 120 calls) dvqpsi_us_on : 0.01s CPU 0.01s WALL ( 120 calls) cgsolve : 16.00s CPU 16.17s WALL ( 800 calls) ch_psi : 15.74s CPU 15.90s WALL ( 7372 calls) ch_psi : 15.74s CPU 15.90s WALL ( 7372 calls) h_psiq : 15.07s CPU 15.20s WALL ( 7372 calls) last : 0.60s CPU 0.61s WALL ( 7372 calls) h_psiq : 15.07s CPU 15.20s WALL ( 7372 calls) firstfft : 7.18s CPU 7.19s WALL ( 26290 calls) secondfft : 6.69s CPU 6.72s WALL ( 26290 calls) add_vuspsi : 0.24s CPU 0.26s WALL ( 7864 calls) incdrhoscf : 1.88s CPU 1.87s WALL ( 800 calls) General routines calbec : 0.53s CPU 0.51s WALL ( 15916 calls) cft3s : 17.72s CPU 17.77s WALL ( 69919 calls) davcio : 0.02s CPU 0.10s WALL ( 4376 calls) write_rec : 0.33s CPU 0.43s WALL ( 46 calls) PHonon/examples/GRID_example/reference_1/output.20000644000700200004540000005147412053145633021152 0ustar marsamoscm Program PHONON v.4.2 starts on 30May2010 at 17:19:49 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 Dynamical matrices for ( 4, 4, 4,) uniform grid of q-points ( 8q-points): N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = -0.2500000 0.2500000 -0.2500000 Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 531 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 20 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1875000 k( 2) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.3750000 k( 4) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1875000 k( 8) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0000000 k( 9) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 10) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 11) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.1875000 k( 12) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 13) = ( -0.7500000 0.2500000 -0.2500000), wk = 0.1875000 k( 14) = ( -1.0000000 0.5000000 -0.5000000), wk = 0.0000000 k( 15) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.3750000 k( 16) = ( -0.5000000 0.0000000 -1.0000000), wk = 0.0000000 k( 17) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1875000 k( 18) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0000000 k( 19) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1875000 k( 20) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 331, 4) NL pseudopotentials 0.04 Mb ( 331, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 331, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/2/_ph0alas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.08 secs per-process dynamical memory: 4.1 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 10.0 total cpu time spent up to now is 0.79 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.0000 0.5000 0.0000 band energies (ev): -6.1428 1.9398 3.7849 3.7849 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.0000 0.5000 0.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.5000 0.5000-0.5000 band energies (ev): -5.4216 -0.6402 4.3485 4.3485 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.5000 0.0000-0.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.0000 0.0000 0.0000 band energies (ev): -6.9795 5.1763 5.1763 5.1763 k =-0.7500-0.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-1.0000 0.0000 0.0000 band energies (ev): -4.8214 -0.4470 2.9275 2.9275 k =-0.7500 0.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-1.0000 0.5000-0.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.5000 0.0000-1.0000 band energies (ev): -4.7849 -0.0517 1.7950 2.1911 k = 0.2500-0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.0000 0.0000 0.5000 band energies (ev): -6.1428 1.9398 3.7849 3.7849 k =-0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.5000 0.5000 0.5000 band energies (ev): -5.4216 -0.6402 4.3485 4.3485 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( -0.2500000 0.2500000 -0.2500000 ) 6 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 20 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 2 modes -E L_3 To be done Representation 2 1 modes -A_1 L_1 To be done Representation 3 2 modes -E L_3 To be done Representation 4 1 modes -A_1 L_1 To be done Alpha used in Ewald sum = 0.7000 PHONON : 1.37s CPU time, 1.40s WALL time Representation # 1 modes # 1 2 Self-consistent Calculation iter # 1 total cpu time : 1.8 secs av.it.: 5.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.131E-05 iter # 2 total cpu time : 2.4 secs av.it.: 9.2 thresh= 0.115E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.910E-07 iter # 3 total cpu time : 3.0 secs av.it.: 9.2 thresh= 0.302E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.889E-10 iter # 4 total cpu time : 3.6 secs av.it.: 9.2 thresh= 0.943E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.166E-11 iter # 5 total cpu time : 4.2 secs av.it.: 9.1 thresh= 0.129E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.187E-13 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 4.4 secs av.it.: 6.2 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.308E-02 iter # 2 total cpu time : 4.7 secs av.it.: 7.6 thresh= 0.555E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.296E-01 iter # 3 total cpu time : 5.0 secs av.it.: 6.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.631E-05 iter # 4 total cpu time : 5.2 secs av.it.: 7.2 thresh= 0.251E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.136E-06 iter # 5 total cpu time : 5.5 secs av.it.: 7.6 thresh= 0.369E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.347E-08 iter # 6 total cpu time : 5.9 secs av.it.: 7.0 thresh= 0.589E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.529E-09 iter # 7 total cpu time : 6.4 secs av.it.: 7.1 thresh= 0.230E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.369E-10 iter # 8 total cpu time : 6.6 secs av.it.: 7.2 thresh= 0.607E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.248E-12 End of self-consistent calculation Convergence has been achieved Representation # 3 modes # 4 5 Self-consistent Calculation iter # 1 total cpu time : 7.0 secs av.it.: 5.1 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.111E-06 iter # 2 total cpu time : 7.7 secs av.it.: 9.5 thresh= 0.333E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.448E-08 iter # 3 total cpu time : 8.3 secs av.it.: 9.2 thresh= 0.669E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.132E-09 iter # 4 total cpu time : 8.9 secs av.it.: 9.1 thresh= 0.115E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.693E-11 iter # 5 total cpu time : 9.5 secs av.it.: 8.9 thresh= 0.263E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.118E-14 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 9.7 secs av.it.: 5.6 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.651E-03 iter # 2 total cpu time : 10.0 secs av.it.: 7.6 thresh= 0.255E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.593E-02 iter # 3 total cpu time : 10.2 secs av.it.: 6.2 thresh= 0.770E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.218E-06 iter # 4 total cpu time : 10.5 secs av.it.: 8.2 thresh= 0.467E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.786E-08 iter # 5 total cpu time : 10.8 secs av.it.: 8.2 thresh= 0.886E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.149E-08 iter # 6 total cpu time : 11.3 secs av.it.: 6.9 thresh= 0.386E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.447E-09 iter # 7 total cpu time : 11.6 secs av.it.: 7.4 thresh= 0.211E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.177E-10 iter # 8 total cpu time : 11.9 secs av.it.: 7.5 thresh= 0.421E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.479E-12 End of self-consistent calculation Convergence has been achieved Number of q in the star = 4 List of q in the star: 1 -0.250000000 0.250000000 -0.250000000 2 0.250000000 -0.250000000 -0.250000000 3 -0.250000000 -0.250000000 0.250000000 4 0.250000000 0.250000000 0.250000000 In addition there is the -q list: 1 0.250000000 -0.250000000 0.250000000 2 -0.250000000 0.250000000 0.250000000 3 0.250000000 0.250000000 -0.250000000 4 -0.250000000 -0.250000000 -0.250000000 Diagonalizing the dynamical matrix q = ( -0.250000000 0.250000000 -0.250000000 ) ************************************************************************** omega( 1) = 1.765435 [THz] = 58.888967 [cm-1] omega( 2) = 1.765435 [THz] = 58.888967 [cm-1] omega( 3) = 4.536145 [THz] = 151.310515 [cm-1] omega( 4) = 11.004567 [THz] = 367.075273 [cm-1] omega( 5) = 11.004567 [THz] = 367.075273 [cm-1] omega( 6) = 12.135992 [THz] = 404.815803 [cm-1] ************************************************************************** Mode symmetry, C_3v (3m) point group: omega( 1 - 2) = 58.9 [cm-1] --> E L_3 omega( 3 - 3) = 151.3 [cm-1] --> A_1 L_1 omega( 4 - 5) = 367.1 [cm-1] --> E L_3 omega( 6 - 6) = 404.8 [cm-1] --> A_1 L_1 ************************************************************************** init_run : 0.07s CPU 0.07s WALL ( 1 calls) electrons : 0.70s CPU 0.71s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 0.70s CPU 0.71s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 2 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.05s WALL ( 340 calls) cegterg : 0.53s CPU 0.54s WALL ( 20 calls) Called by *egterg: h_psi : 0.61s CPU 0.61s WALL ( 240 calls) g_psi : 0.01s CPU 0.01s WALL ( 200 calls) cdiaghg : 0.03s CPU 0.02s WALL ( 220 calls) Called by h_psi: add_vuspsi : 0.13s CPU 0.12s WALL ( 3591 calls) General routines calbec : 0.24s CPU 0.23s WALL ( 7282 calls) cft3s : 8.37s CPU 8.42s WALL ( 31783 calls) davcio : 0.00s CPU 0.18s WALL ( 1826 calls) Parallel routines PHONON : 11.09s CPU time, 11.89s WALL time INITIALIZATION: phq_setup : 0.01s CPU 0.01s WALL ( 1 calls) phq_init : 0.04s CPU 0.04s WALL ( 1 calls) phq_init : 0.04s CPU 0.04s WALL ( 1 calls) init_vloc : 0.00s CPU 0.00s WALL ( 2 calls) init_us_1 : 0.06s CPU 0.06s WALL ( 2 calls) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 9.71s CPU 10.48s WALL ( 1 calls) dynmatrix : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 9.71s CPU 10.48s WALL ( 1 calls) solve_linter : 9.65s CPU 10.41s WALL ( 4 calls) drhodv : 0.03s CPU 0.03s WALL ( 4 calls) dynmat0 : 0.01s CPU 0.01s WALL ( 1 calls) dynmat_us : 0.01s CPU 0.01s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmat_us : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 9.71s CPU 10.48s WALL ( 1 calls) solve_linter : 9.65s CPU 10.41s WALL ( 4 calls) solve_linter : 9.65s CPU 10.41s WALL ( 4 calls) dvqpsi_us : 0.17s CPU 0.17s WALL ( 60 calls) ortho : 0.02s CPU 0.02s WALL ( 360 calls) cgsolve : 7.51s CPU 7.60s WALL ( 360 calls) incdrhoscf : 0.88s CPU 0.88s WALL ( 360 calls) vpsifft : 0.69s CPU 0.70s WALL ( 300 calls) dv_of_drho : 0.05s CPU 0.05s WALL ( 36 calls) mix_pot : 0.03s CPU 0.18s WALL ( 26 calls) psymdvscf : 0.08s CPU 0.08s WALL ( 26 calls) dvqpsi_us : 0.17s CPU 0.17s WALL ( 60 calls) dvqpsi_us_on : 0.01s CPU 0.01s WALL ( 60 calls) cgsolve : 7.51s CPU 7.60s WALL ( 360 calls) ch_psi : 7.40s CPU 7.47s WALL ( 3351 calls) ch_psi : 7.40s CPU 7.47s WALL ( 3351 calls) h_psiq : 7.08s CPU 7.15s WALL ( 3351 calls) last : 0.28s CPU 0.28s WALL ( 3351 calls) h_psiq : 7.08s CPU 7.15s WALL ( 3351 calls) firstfft : 3.34s CPU 3.38s WALL ( 11852 calls) secondfft : 3.18s CPU 3.19s WALL ( 11852 calls) add_vuspsi : 0.13s CPU 0.12s WALL ( 3591 calls) incdrhoscf : 0.88s CPU 0.88s WALL ( 360 calls) General routines calbec : 0.24s CPU 0.23s WALL ( 7282 calls) cft3s : 8.37s CPU 8.42s WALL ( 31783 calls) davcio : 0.00s CPU 0.18s WALL ( 1826 calls) write_rec : 0.18s CPU 0.67s WALL ( 30 calls) PHonon/examples/GRID_example/reference_1/output.70000644000700200004540000004275012053145633021154 0ustar marsamoscm Program PHONON v.4.2 starts on 30May2010 at 17:21: 7 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 Dynamical matrices for ( 4, 4, 4,) uniform grid of q-points ( 8q-points): N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.0000000 -1.0000000 0.0000000 Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 91 609 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 6 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000 k( 2) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 1.0000000 k( 4) = ( 0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( 0.2500000 -0.7500000 -0.2500000), wk = 0.5000000 k( 6) = ( 0.2500000 -1.7500000 -0.2500000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/7/_ph0alas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.08 secs per-process dynamical memory: 4.1 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 10.3 total cpu time spent up to now is 0.30 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.7500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-1.7500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 -1.0000000 0.0000000 ) 9 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 6 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -A_1 X_1 W_1 To be done Representation 2 1 modes -B_2 X_3 W_2 To be done Representation 3 2 modes -E X_5 W_3 To be done Representation 4 2 modes -E X_5 W_3 To be done Alpha used in Ewald sum = 0.7000 PHONON : 0.85s CPU time, 0.87s WALL time Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 0.9 secs av.it.: 6.3 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.153E-03 iter # 2 total cpu time : 1.0 secs av.it.: 8.7 thresh= 0.124E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.248E-03 iter # 3 total cpu time : 1.1 secs av.it.: 8.0 thresh= 0.157E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.293E-08 iter # 4 total cpu time : 1.2 secs av.it.: 8.7 thresh= 0.541E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.123E-09 iter # 5 total cpu time : 1.3 secs av.it.: 8.3 thresh= 0.111E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.652E-11 iter # 6 total cpu time : 1.4 secs av.it.: 8.3 thresh= 0.255E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.641E-14 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 1.5 secs av.it.: 5.7 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.135E-04 iter # 2 total cpu time : 1.6 secs av.it.: 8.7 thresh= 0.368E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.759E-05 iter # 3 total cpu time : 1.7 secs av.it.: 8.3 thresh= 0.276E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.176E-07 iter # 4 total cpu time : 1.8 secs av.it.: 8.3 thresh= 0.133E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.175E-09 iter # 5 total cpu time : 1.9 secs av.it.: 8.0 thresh= 0.132E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.734E-12 End of self-consistent calculation Convergence has been achieved Representation # 3 modes # 3 4 Self-consistent Calculation iter # 1 total cpu time : 2.0 secs av.it.: 6.3 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.367E-05 iter # 2 total cpu time : 2.2 secs av.it.: 9.5 thresh= 0.192E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.837E-06 iter # 3 total cpu time : 2.4 secs av.it.: 9.2 thresh= 0.915E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.106E-09 iter # 4 total cpu time : 2.6 secs av.it.: 9.2 thresh= 0.103E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.204E-11 iter # 5 total cpu time : 2.8 secs av.it.: 9.2 thresh= 0.143E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.109E-13 End of self-consistent calculation Convergence has been achieved Representation # 4 modes # 5 6 Self-consistent Calculation iter # 1 total cpu time : 3.0 secs av.it.: 5.2 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.581E-06 iter # 2 total cpu time : 3.2 secs av.it.: 9.5 thresh= 0.763E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.126E-06 iter # 3 total cpu time : 3.4 secs av.it.: 9.3 thresh= 0.355E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.182E-09 iter # 4 total cpu time : 3.9 secs av.it.: 9.2 thresh= 0.135E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.176E-11 iter # 5 total cpu time : 4.1 secs av.it.: 9.3 thresh= 0.133E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.259E-14 End of self-consistent calculation Convergence has been achieved Number of q in the star = 3 List of q in the star: 1 0.000000000 -1.000000000 0.000000000 2 0.000000000 0.000000000 -1.000000000 3 -1.000000000 0.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 -1.000000000 0.000000000 ) ************************************************************************** omega( 1) = 2.847314 [THz] = 94.976799 [cm-1] omega( 2) = 2.847314 [THz] = 94.976799 [cm-1] omega( 3) = 6.566954 [THz] = 219.051460 [cm-1] omega( 4) = 10.442668 [THz] = 348.332236 [cm-1] omega( 5) = 10.442668 [THz] = 348.332236 [cm-1] omega( 6) = 12.209681 [THz] = 407.273826 [cm-1] ************************************************************************** Mode symmetry, D_2d (-42m) point group: omega( 1 - 2) = 95.0 [cm-1] --> E X_5 W_3 omega( 3 - 3) = 219.1 [cm-1] --> A_1 X_1 W_1 omega( 4 - 5) = 348.3 [cm-1] --> E X_5 W_3 omega( 6 - 6) = 407.3 [cm-1] --> B_2 X_3 W_2 ************************************************************************** init_run : 0.08s CPU 0.08s WALL ( 1 calls) electrons : 0.22s CPU 0.22s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 0.22s CPU 0.22s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 2 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.01s WALL ( 87 calls) cegterg : 0.17s CPU 0.17s WALL ( 6 calls) Called by *egterg: h_psi : 0.19s CPU 0.19s WALL ( 74 calls) g_psi : 0.00s CPU 0.00s WALL ( 62 calls) cdiaghg : 0.01s CPU 0.01s WALL ( 68 calls) Called by h_psi: add_vuspsi : 0.04s CPU 0.03s WALL ( 956 calls) General routines calbec : 0.05s CPU 0.06s WALL ( 1940 calls) cft3s : 2.35s CPU 2.35s WALL ( 8746 calls) davcio : 0.00s CPU 0.03s WALL ( 536 calls) Parallel routines PHONON : 3.74s CPU time, 4.11s WALL time INITIALIZATION: phq_setup : 0.01s CPU 0.01s WALL ( 1 calls) phq_init : 0.03s CPU 0.04s WALL ( 1 calls) phq_init : 0.03s CPU 0.04s WALL ( 1 calls) init_vloc : 0.00s CPU 0.00s WALL ( 2 calls) init_us_1 : 0.06s CPU 0.06s WALL ( 2 calls) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 2.88s CPU 3.23s WALL ( 1 calls) dynmatrix : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 2.88s CPU 3.23s WALL ( 1 calls) solve_linter : 2.83s CPU 3.18s WALL ( 4 calls) drhodv : 0.02s CPU 0.02s WALL ( 4 calls) dynmat0 : 0.01s CPU 0.01s WALL ( 1 calls) dynmat_us : 0.00s CPU 0.00s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmat_us : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 2.88s CPU 3.23s WALL ( 1 calls) solve_linter : 2.83s CPU 3.18s WALL ( 4 calls) solve_linter : 2.83s CPU 3.18s WALL ( 4 calls) dvqpsi_us : 0.05s CPU 0.05s WALL ( 18 calls) ortho : 0.01s CPU 0.00s WALL ( 93 calls) cgsolve : 2.03s CPU 2.06s WALL ( 93 calls) incdrhoscf : 0.24s CPU 0.24s WALL ( 93 calls) vpsifft : 0.19s CPU 0.19s WALL ( 75 calls) dv_of_drho : 0.05s CPU 0.04s WALL ( 31 calls) mix_pot : 0.02s CPU 0.05s WALL ( 21 calls) psymdvscf : 0.10s CPU 0.09s WALL ( 21 calls) dvqpsi_us : 0.05s CPU 0.05s WALL ( 18 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 18 calls) cgsolve : 2.03s CPU 2.06s WALL ( 93 calls) ch_psi : 1.99s CPU 2.02s WALL ( 882 calls) ch_psi : 1.99s CPU 2.02s WALL ( 882 calls) h_psiq : 1.92s CPU 1.94s WALL ( 882 calls) last : 0.07s CPU 0.07s WALL ( 882 calls) h_psiq : 1.92s CPU 1.94s WALL ( 882 calls) firstfft : 0.92s CPU 0.91s WALL ( 3238 calls) secondfft : 0.84s CPU 0.86s WALL ( 3238 calls) add_vuspsi : 0.04s CPU 0.03s WALL ( 956 calls) incdrhoscf : 0.24s CPU 0.24s WALL ( 93 calls) General routines calbec : 0.05s CPU 0.06s WALL ( 1940 calls) cft3s : 2.35s CPU 2.35s WALL ( 8746 calls) davcio : 0.00s CPU 0.03s WALL ( 536 calls) write_rec : 0.15s CPU 0.46s WALL ( 25 calls) PHonon/examples/GRID_example/reference_1/output.10000644000700200004540000003065212053145633021144 0ustar marsamoscm Program PHONON v.4.2 starts on 30May2010 at 17:19:46 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 Dynamical matrices for ( 4, 4, 4,) uniform grid of q-points ( 8q-points): N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.0000000 0.0000000 0.0000000 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 25 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 2 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Electric field: Dielectric constant Born effective charges in two ways Atomic displacements: There are 2 irreducible representations Representation 1 3 modes -T_2 G_15 P_4 To be done Representation 2 3 modes -T_2 G_15 P_4 To be done Alpha used in Ewald sum = 0.7000 PHONON : 0.46s CPU time, 0.48s WALL time Electric Fields Calculation iter # 1 total cpu time : 0.9 secs av.it.: 6.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.133E-05 iter # 2 total cpu time : 1.1 secs av.it.: 9.3 thresh= 0.115E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.651E-07 iter # 3 total cpu time : 1.3 secs av.it.: 9.3 thresh= 0.255E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.640E-09 iter # 4 total cpu time : 1.5 secs av.it.: 9.7 thresh= 0.253E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.311E-11 iter # 5 total cpu time : 1.7 secs av.it.: 9.0 thresh= 0.176E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.154E-13 End of electric fields calculation Dielectric constant in cartesian axis ( 13.742907558 0.000000000 0.000000000 ) ( 0.000000000 13.742907558 0.000000000 ) ( 0.000000000 0.000000000 13.742907558 ) Effective charges (d Force / dE) in cartesian axis atom 1 Al Ex ( 1.88286 0.00000 0.00000 ) Ey ( 0.00000 1.88286 0.00000 ) Ez ( 0.00000 0.00000 1.88286 ) atom 2 As Ex ( -3.23368 0.00000 0.00000 ) Ey ( 0.00000 -3.23368 0.00000 ) Ez ( 0.00000 0.00000 -3.23368 ) Representation # 1 modes # 1 2 3 Self-consistent Calculation iter # 1 total cpu time : 1.9 secs av.it.: 5.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.466E-06 iter # 2 total cpu time : 2.2 secs av.it.: 9.8 thresh= 0.683E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.227E-07 iter # 3 total cpu time : 2.4 secs av.it.: 9.7 thresh= 0.151E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.379E-10 iter # 4 total cpu time : 2.6 secs av.it.: 9.5 thresh= 0.616E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.721E-12 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 4 5 6 Self-consistent Calculation iter # 1 total cpu time : 2.8 secs av.it.: 5.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.291E-07 iter # 2 total cpu time : 3.0 secs av.it.: 9.8 thresh= 0.171E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.324E-09 iter # 3 total cpu time : 3.2 secs av.it.: 9.3 thresh= 0.180E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.301E-10 iter # 4 total cpu time : 3.4 secs av.it.: 9.5 thresh= 0.548E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.127E-11 iter # 5 total cpu time : 3.7 secs av.it.: 9.5 thresh= 0.113E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.456E-15 End of self-consistent calculation Convergence has been achieved Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Dielectric constant in cartesian axis ( 13.742907558 0.000000000 0.000000000 ) ( 0.000000000 13.742907558 0.000000000 ) ( 0.000000000 0.000000000 13.742907558 ) Effective charges (d Force / dE) in cartesian axis atom 1 Al Ex ( 1.88286 0.00000 0.00000 ) Ey ( 0.00000 1.88286 0.00000 ) Ez ( 0.00000 0.00000 1.88286 ) atom 2 As Ex ( -3.23368 0.00000 0.00000 ) Ey ( 0.00000 -3.23368 0.00000 ) Ez ( 0.00000 0.00000 -3.23368 ) Effective charges (d P / du) in cartesian axis atom 1 Al Px ( 1.88300 0.00000 0.00000 ) Py ( 0.00000 1.88300 0.00000 ) Pz ( 0.00000 0.00000 1.88300 ) atom 2 As Px ( -3.23813 0.00000 0.00000 ) Py ( 0.00000 -3.23813 0.00000 ) Pz ( 0.00000 0.00000 -3.23813 ) Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** omega( 1) = 0.193046 [THz] = 6.439360 [cm-1] omega( 2) = 0.193046 [THz] = 6.439360 [cm-1] omega( 3) = 0.193046 [THz] = 6.439360 [cm-1] omega( 4) = 11.258416 [THz] = 375.542843 [cm-1] omega( 5) = 11.258416 [THz] = 375.542843 [cm-1] omega( 6) = 11.258416 [THz] = 375.542843 [cm-1] ************************************************************************** Mode symmetry, T_d (-43m) point group: omega( 1 - 3) = 6.4 [cm-1] --> T_2 G_15 P_4 I+R omega( 4 - 6) = 375.5 [cm-1] --> T_2 G_15 P_4 I+R ************************************************************************** PHONON : 3.61s CPU time, 3.72s WALL time INITIALIZATION: phq_setup : 0.01s CPU 0.01s WALL ( 1 calls) phq_init : 0.03s CPU 0.04s WALL ( 1 calls) phq_init : 0.03s CPU 0.04s WALL ( 1 calls) init_vloc : 0.00s CPU 0.00s WALL ( 1 calls) init_us_1 : 0.03s CPU 0.03s WALL ( 1 calls) DIELECTRIC CONSTANT AND EFFECTIVE CHARGES: solve_e : 1.24s CPU 1.27s WALL ( 1 calls) dielec : 0.00s CPU 0.00s WALL ( 1 calls) zstar_eu : 0.03s CPU 0.03s WALL ( 1 calls) DYNAMICAL MATRIX: dynmat0 : 0.00s CPU 0.01s WALL ( 1 calls) phqscf : 1.85s CPU 1.91s WALL ( 1 calls) dynmatrix : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 1.85s CPU 1.91s WALL ( 1 calls) solve_linter : 1.82s CPU 1.88s WALL ( 2 calls) drhodv : 0.01s CPU 0.01s WALL ( 2 calls) add_zstar_ue : 0.00s CPU 0.00s WALL ( 2 calls) dynmat0 : 0.00s CPU 0.01s WALL ( 1 calls) dynmat_us : 0.00s CPU 0.00s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmat_us : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 1.85s CPU 1.91s WALL ( 1 calls) solve_linter : 1.82s CPU 1.88s WALL ( 2 calls) solve_linter : 1.82s CPU 1.88s WALL ( 2 calls) dvqpsi_us : 0.07s CPU 0.07s WALL ( 24 calls) ortho : 0.00s CPU 0.00s WALL ( 90 calls) cgsolve : 2.17s CPU 2.19s WALL ( 90 calls) incdrhoscf : 0.20s CPU 0.21s WALL ( 84 calls) vpsifft : 0.10s CPU 0.10s WALL ( 42 calls) dv_of_drho : 0.05s CPU 0.06s WALL ( 42 calls) mix_pot : 0.02s CPU 0.06s WALL ( 14 calls) psymdvscf : 0.20s CPU 0.20s WALL ( 9 calls) dvqpsi_us : 0.07s CPU 0.07s WALL ( 24 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 24 calls) cgsolve : 2.17s CPU 2.19s WALL ( 90 calls) ch_psi : 2.14s CPU 2.15s WALL ( 984 calls) ch_psi : 2.14s CPU 2.15s WALL ( 984 calls) h_psiq : 2.05s CPU 2.06s WALL ( 984 calls) last : 0.07s CPU 0.08s WALL ( 984 calls) h_psiq : 2.05s CPU 2.06s WALL ( 984 calls) firstfft : 0.95s CPU 0.97s WALL ( 3476 calls) secondfft : 0.93s CPU 0.92s WALL ( 3476 calls) add_vuspsi : 0.04s CPU 0.03s WALL ( 984 calls) incdrhoscf : 0.20s CPU 0.21s WALL ( 84 calls) General routines calbec : 0.06s CPU 0.06s WALL ( 2042 calls) cft3s : 2.23s CPU 2.24s WALL ( 8510 calls) davcio : 0.00s CPU 0.04s WALL ( 460 calls) write_rec : 0.12s CPU 0.14s WALL ( 16 calls) PHonon/examples/GRID_example/reference_1/q2r.out0000644000700200004540000000705712053145633020762 0ustar marsamoscm reading grid info from file alas.dyn0 reading force constants from file alas.dyn1 macroscopic fields = T 13.74291 0.00000 0.00000 0.00000 13.74291 0.00000 0.00000 0.00000 13.74291 na= 1 1.88286 0.00000 0.00000 0.00000 1.88286 0.00000 0.00000 0.00000 1.88286 na= 2 -3.23368 0.00000 0.00000 0.00000 -3.23368 0.00000 0.00000 0.00000 -3.23368 nqs= 1 q= 0.00000000 0.00000000 0.00000000 reading force constants from file alas.dyn2 nqs= 8 q= -0.25000000 0.25000000 -0.25000000 q= 0.25000000 -0.25000000 0.25000000 q= 0.25000000 -0.25000000 -0.25000000 q= -0.25000000 0.25000000 0.25000000 q= -0.25000000 -0.25000000 0.25000000 q= 0.25000000 0.25000000 -0.25000000 q= 0.25000000 0.25000000 0.25000000 q= -0.25000000 -0.25000000 -0.25000000 reading force constants from file alas.dyn3 nqs= 4 q= 0.50000000 -0.50000000 0.50000000 q= -0.50000000 0.50000000 0.50000000 q= 0.50000000 0.50000000 -0.50000000 q= -0.50000000 -0.50000000 -0.50000000 reading force constants from file alas.dyn4 nqs= 6 q= 0.00000000 0.50000000 0.00000000 q= 0.00000000 -0.50000000 0.00000000 q= 0.00000000 0.00000000 0.50000000 q= 0.00000000 0.00000000 -0.50000000 q= 0.50000000 0.00000000 0.00000000 q= -0.50000000 0.00000000 0.00000000 reading force constants from file alas.dyn5 nqs= 24 q= 0.75000000 -0.25000000 0.75000000 q= -0.75000000 0.25000000 -0.75000000 q= -0.75000000 -0.75000000 -0.25000000 q= 0.75000000 0.75000000 0.25000000 q= -0.75000000 0.75000000 0.25000000 q= 0.75000000 -0.75000000 -0.25000000 q= -0.75000000 0.25000000 0.75000000 q= 0.75000000 -0.25000000 -0.75000000 q= 0.75000000 0.25000000 -0.75000000 q= -0.75000000 -0.25000000 0.75000000 q= 0.75000000 0.75000000 -0.25000000 q= -0.75000000 -0.75000000 0.25000000 q= 0.75000000 -0.75000000 0.25000000 q= -0.75000000 0.75000000 -0.25000000 q= -0.25000000 0.75000000 0.75000000 q= 0.25000000 -0.75000000 -0.75000000 q= 0.25000000 0.75000000 -0.75000000 q= -0.25000000 -0.75000000 0.75000000 q= -0.25000000 -0.75000000 -0.75000000 q= 0.25000000 0.75000000 0.75000000 q= 0.25000000 -0.75000000 0.75000000 q= -0.25000000 0.75000000 -0.75000000 q= -0.75000000 -0.25000000 -0.75000000 q= 0.75000000 0.25000000 0.75000000 reading force constants from file alas.dyn6 nqs= 12 q= 0.50000000 0.00000000 0.50000000 q= -0.50000000 -0.50000000 0.00000000 q= -0.50000000 0.50000000 0.00000000 q= -0.50000000 0.00000000 0.50000000 q= 0.50000000 0.00000000 -0.50000000 q= 0.50000000 0.50000000 0.00000000 q= 0.50000000 -0.50000000 0.00000000 q= 0.00000000 0.50000000 0.50000000 q= 0.00000000 0.50000000 -0.50000000 q= 0.00000000 -0.50000000 -0.50000000 q= 0.00000000 -0.50000000 0.50000000 q= -0.50000000 0.00000000 -0.50000000 reading force constants from file alas.dyn7 nqs= 3 q= 0.00000000 -1.00000000 0.00000000 q= 0.00000000 0.00000000 -1.00000000 q= -1.00000000 0.00000000 0.00000000 reading force constants from file alas.dyn8 nqs= 6 q= -0.50000000 -1.00000000 0.00000000 q= 0.50000000 1.00000000 0.00000000 q= 0.00000000 -1.00000000 -0.50000000 q= 0.00000000 1.00000000 0.50000000 q= 0.00000000 -0.50000000 -1.00000000 q= 0.00000000 0.50000000 1.00000000 q-space grid ok, #points = 64 fft-check success (sum of imaginary terms < 10^-12) PHonon/examples/GRID_example/reference_1/output.80000644000700200004540000005204212053145633021150 0ustar marsamoscm Program PHONON v.4.2 starts on 30May2010 at 17:21:11 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 Dynamical matrices for ( 4, 4, 4,) uniform grid of q-points ( 8q-points): N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = -0.5000000 -1.0000000 0.0000000 Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 91 609 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 16 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.2500000 k( 2) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.2500000 k( 4) = ( -0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.2500000 k( 6) = ( -0.7500000 -1.2500000 -0.2500000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.2500000 k( 8) = ( -0.7500000 -1.2500000 0.7500000), wk = 0.0000000 k( 9) = ( 0.7500000 0.2500000 0.2500000), wk = 0.2500000 k( 10) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 11) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.2500000 k( 12) = ( -0.7500000 -1.2500000 -0.7500000), wk = 0.0000000 k( 13) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.2500000 k( 14) = ( -0.2500000 -0.7500000 -0.7500000), wk = 0.0000000 k( 15) = ( 0.7500000 -0.2500000 0.2500000), wk = 0.2500000 k( 16) = ( 0.2500000 -1.2500000 0.2500000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/8/_ph0alas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.08 secs per-process dynamical memory: 4.1 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 10.2 total cpu time spent up to now is 0.67 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.2500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.7500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.7500-1.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.7500-1.2500 0.7500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500 0.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.7500-1.2500-0.7500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.7500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-1.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( -0.5000000 -1.0000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 16 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -E W_4 To be done Representation 2 1 modes -A W_1 To be done Representation 3 1 modes -E W_4 To be done Representation 4 1 modes -E* W_2 To be done Representation 5 1 modes -B W_3 To be done Representation 6 1 modes -B W_3 To be done Alpha used in Ewald sum = 0.7000 PHONON : 1.23s CPU time, 1.27s WALL time Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 1.4 secs av.it.: 5.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.774E-05 iter # 2 total cpu time : 1.7 secs av.it.: 9.1 thresh= 0.278E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.340E-05 iter # 3 total cpu time : 1.9 secs av.it.: 8.2 thresh= 0.184E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.979E-09 iter # 4 total cpu time : 2.1 secs av.it.: 8.2 thresh= 0.313E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.161E-10 iter # 5 total cpu time : 2.3 secs av.it.: 8.2 thresh= 0.401E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.447E-13 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 2.5 secs av.it.: 6.2 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.699E-04 iter # 2 total cpu time : 2.8 secs av.it.: 9.0 thresh= 0.836E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.744E-04 iter # 3 total cpu time : 3.0 secs av.it.: 8.1 thresh= 0.863E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.780E-09 iter # 4 total cpu time : 3.2 secs av.it.: 9.0 thresh= 0.279E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.790E-10 iter # 5 total cpu time : 3.5 secs av.it.: 8.2 thresh= 0.889E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.169E-12 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 3.7 secs av.it.: 6.2 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.282E-04 iter # 2 total cpu time : 3.9 secs av.it.: 9.1 thresh= 0.531E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.135E-04 iter # 3 total cpu time : 4.1 secs av.it.: 8.2 thresh= 0.368E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.155E-08 iter # 4 total cpu time : 4.4 secs av.it.: 8.8 thresh= 0.394E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.568E-10 iter # 5 total cpu time : 4.7 secs av.it.: 8.8 thresh= 0.754E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.116E-12 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 4.9 secs av.it.: 5.5 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.893E-05 iter # 2 total cpu time : 5.1 secs av.it.: 8.8 thresh= 0.299E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.611E-05 iter # 3 total cpu time : 5.4 secs av.it.: 8.2 thresh= 0.247E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.708E-08 iter # 4 total cpu time : 5.6 secs av.it.: 8.2 thresh= 0.841E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.801E-10 iter # 5 total cpu time : 5.8 secs av.it.: 8.0 thresh= 0.895E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.114E-12 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 6.0 secs av.it.: 6.2 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.501E-04 iter # 2 total cpu time : 6.3 secs av.it.: 9.0 thresh= 0.708E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.310E-04 iter # 3 total cpu time : 6.5 secs av.it.: 8.2 thresh= 0.556E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.522E-09 iter # 4 total cpu time : 6.7 secs av.it.: 8.5 thresh= 0.229E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.486E-10 iter # 5 total cpu time : 7.0 secs av.it.: 8.2 thresh= 0.697E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.950E-13 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 7.2 secs av.it.: 5.5 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.589E-05 iter # 2 total cpu time : 7.4 secs av.it.: 9.0 thresh= 0.243E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.365E-05 iter # 3 total cpu time : 7.7 secs av.it.: 8.2 thresh= 0.191E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.851E-09 iter # 4 total cpu time : 7.9 secs av.it.: 8.0 thresh= 0.292E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.562E-10 iter # 5 total cpu time : 8.1 secs av.it.: 8.0 thresh= 0.750E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.992E-14 End of self-consistent calculation Convergence has been achieved Number of q in the star = 6 List of q in the star: 1 -0.500000000 -1.000000000 0.000000000 2 0.500000000 1.000000000 0.000000000 3 0.000000000 -1.000000000 -0.500000000 4 0.000000000 1.000000000 0.500000000 5 0.000000000 -0.500000000 -1.000000000 6 0.000000000 0.500000000 1.000000000 Diagonalizing the dynamical matrix q = ( -0.500000000 -1.000000000 0.000000000 ) ************************************************************************** omega( 1) = 3.748751 [THz] = 125.045694 [cm-1] omega( 2) = 4.018850 [THz] = 134.055301 [cm-1] omega( 3) = 5.967720 [THz] = 199.063046 [cm-1] omega( 4) = 10.536948 [THz] = 351.477097 [cm-1] omega( 5) = 10.643740 [THz] = 355.039295 [cm-1] omega( 6) = 10.758466 [THz] = 358.866193 [cm-1] ************************************************************************** Mode symmetry, S_4 (-4) point group: omega( 1 - 1) = 125.0 [cm-1] --> B W_3 omega( 2 - 2) = 134.1 [cm-1] --> E W_4 omega( 3 - 3) = 199.1 [cm-1] --> A W_1 omega( 4 - 4) = 351.5 [cm-1] --> B W_3 omega( 5 - 5) = 355.0 [cm-1] --> E* W_2 omega( 6 - 6) = 358.9 [cm-1] --> E W_4 ************************************************************************** init_run : 0.07s CPU 0.07s WALL ( 1 calls) electrons : 0.59s CPU 0.59s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 0.59s CPU 0.59s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 2 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.05s WALL ( 320 calls) cegterg : 0.45s CPU 0.45s WALL ( 16 calls) Called by *egterg: h_psi : 0.51s CPU 0.51s WALL ( 196 calls) g_psi : 0.01s CPU 0.01s WALL ( 164 calls) cdiaghg : 0.02s CPU 0.02s WALL ( 180 calls) Called by h_psi: add_vuspsi : 0.10s CPU 0.08s WALL ( 2388 calls) General routines calbec : 0.16s CPU 0.16s WALL ( 4852 calls) cft3s : 5.67s CPU 5.71s WALL ( 21723 calls) davcio : 0.00s CPU 0.04s WALL ( 1396 calls) Parallel routines PHONON : 7.92s CPU time, 8.15s WALL time INITIALIZATION: phq_setup : 0.01s CPU 0.01s WALL ( 1 calls) phq_init : 0.04s CPU 0.04s WALL ( 1 calls) phq_init : 0.04s CPU 0.04s WALL ( 1 calls) init_vloc : 0.00s CPU 0.00s WALL ( 2 calls) init_us_1 : 0.06s CPU 0.06s WALL ( 2 calls) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 6.67s CPU 6.87s WALL ( 1 calls) dynmatrix : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 6.67s CPU 6.87s WALL ( 1 calls) solve_linter : 6.58s CPU 6.77s WALL ( 6 calls) drhodv : 0.04s CPU 0.04s WALL ( 6 calls) dynmat0 : 0.01s CPU 0.01s WALL ( 1 calls) dynmat_us : 0.01s CPU 0.01s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmat_us : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 6.67s CPU 6.87s WALL ( 1 calls) solve_linter : 6.58s CPU 6.77s WALL ( 6 calls) solve_linter : 6.58s CPU 6.77s WALL ( 6 calls) dvqpsi_us : 0.14s CPU 0.14s WALL ( 48 calls) ortho : 0.00s CPU 0.01s WALL ( 240 calls) cgsolve : 5.03s CPU 5.08s WALL ( 240 calls) incdrhoscf : 0.57s CPU 0.57s WALL ( 240 calls) vpsifft : 0.44s CPU 0.44s WALL ( 192 calls) dv_of_drho : 0.04s CPU 0.04s WALL ( 30 calls) mix_pot : 0.02s CPU 0.05s WALL ( 30 calls) psymdvscf : 0.05s CPU 0.05s WALL ( 30 calls) dvqpsi_us : 0.14s CPU 0.14s WALL ( 48 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 48 calls) cgsolve : 5.03s CPU 5.08s WALL ( 240 calls) ch_psi : 4.94s CPU 5.00s WALL ( 2192 calls) ch_psi : 4.94s CPU 5.00s WALL ( 2192 calls) h_psiq : 4.72s CPU 4.79s WALL ( 2192 calls) last : 0.20s CPU 0.18s WALL ( 2192 calls) h_psiq : 4.72s CPU 4.79s WALL ( 2192 calls) firstfft : 2.28s CPU 2.26s WALL ( 8003 calls) secondfft : 2.03s CPU 2.13s WALL ( 8003 calls) add_vuspsi : 0.10s CPU 0.08s WALL ( 2388 calls) incdrhoscf : 0.57s CPU 0.57s WALL ( 240 calls) General routines calbec : 0.16s CPU 0.16s WALL ( 4852 calls) cft3s : 5.67s CPU 5.71s WALL ( 21723 calls) davcio : 0.00s CPU 0.04s WALL ( 1396 calls) write_rec : 0.27s CPU 0.38s WALL ( 36 calls) PHonon/examples/GRID_example/reference_1/output.30000644000700200004540000004472212053145633021151 0ustar marsamoscm Program PHONON v.4.2 starts on 30May2010 at 17:20: 1 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 Dynamical matrices for ( 4, 4, 4,) uniform grid of q-points ( 8q-points): N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.5000000 -0.5000000 0.5000000 Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 537 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 10 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.3750000 k( 2) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.7500000 k( 4) = ( 0.7500000 -0.2500000 1.2500000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 6) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 7) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.3750000 k( 8) = ( -0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 9) = ( -0.7500000 0.2500000 -0.2500000), wk = 0.3750000 k( 10) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/3/_ph0alas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.08 secs per-process dynamical memory: 4.1 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 10.4 total cpu time spent up to now is 0.45 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500-0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.2500 1.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.7500-0.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.7500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.7500 0.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.5000000 -0.5000000 0.5000000 ) 7 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 10 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 2 modes -E L_3 To be done Representation 2 1 modes -A_1 L_1 To be done Representation 3 2 modes -E L_3 To be done Representation 4 1 modes -A_1 L_1 To be done Alpha used in Ewald sum = 0.7000 PHONON : 1.00s CPU time, 1.03s WALL time Representation # 1 modes # 1 2 Self-consistent Calculation iter # 1 total cpu time : 1.2 secs av.it.: 6.2 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.154E-05 iter # 2 total cpu time : 1.6 secs av.it.: 9.2 thresh= 0.124E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.130E-06 iter # 3 total cpu time : 1.9 secs av.it.: 9.0 thresh= 0.361E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.895E-10 iter # 4 total cpu time : 2.1 secs av.it.: 9.2 thresh= 0.946E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.707E-12 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 2.3 secs av.it.: 6.2 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.357E-03 iter # 2 total cpu time : 2.4 secs av.it.: 8.2 thresh= 0.189E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.102E-02 iter # 3 total cpu time : 2.6 secs av.it.: 7.4 thresh= 0.320E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.529E-07 iter # 4 total cpu time : 2.7 secs av.it.: 8.0 thresh= 0.230E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.814E-08 iter # 5 total cpu time : 2.9 secs av.it.: 7.4 thresh= 0.902E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.434E-10 iter # 6 total cpu time : 3.0 secs av.it.: 8.4 thresh= 0.658E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.453E-11 iter # 7 total cpu time : 3.2 secs av.it.: 7.8 thresh= 0.213E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.817E-14 End of self-consistent calculation Convergence has been achieved Representation # 3 modes # 4 5 Self-consistent Calculation iter # 1 total cpu time : 3.4 secs av.it.: 5.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.148E-06 iter # 2 total cpu time : 3.7 secs av.it.: 9.0 thresh= 0.385E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.888E-08 iter # 3 total cpu time : 4.0 secs av.it.: 9.0 thresh= 0.942E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.147E-09 iter # 4 total cpu time : 4.5 secs av.it.: 9.1 thresh= 0.121E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.752E-11 iter # 5 total cpu time : 4.8 secs av.it.: 8.2 thresh= 0.274E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.269E-14 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 5.0 secs av.it.: 5.4 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.580E-04 iter # 2 total cpu time : 5.1 secs av.it.: 8.2 thresh= 0.762E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.145E-03 iter # 3 total cpu time : 5.3 secs av.it.: 7.4 thresh= 0.120E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.672E-06 iter # 4 total cpu time : 5.4 secs av.it.: 7.6 thresh= 0.820E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.403E-08 iter # 5 total cpu time : 5.5 secs av.it.: 7.8 thresh= 0.635E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.713E-10 iter # 6 total cpu time : 5.7 secs av.it.: 8.4 thresh= 0.844E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.122E-11 iter # 7 total cpu time : 5.8 secs av.it.: 8.2 thresh= 0.111E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.229E-13 End of self-consistent calculation Convergence has been achieved Number of q in the star = 4 List of q in the star: 1 0.500000000 -0.500000000 0.500000000 2 -0.500000000 0.500000000 0.500000000 3 0.500000000 0.500000000 -0.500000000 4 -0.500000000 -0.500000000 -0.500000000 Diagonalizing the dynamical matrix q = ( 0.500000000 -0.500000000 0.500000000 ) ************************************************************************** omega( 1) = 2.019898 [THz] = 67.376998 [cm-1] omega( 2) = 2.019898 [THz] = 67.376998 [cm-1] omega( 3) = 6.496293 [THz] = 216.694459 [cm-1] omega( 4) = 10.940555 [THz] = 364.940059 [cm-1] omega( 5) = 10.940555 [THz] = 364.940059 [cm-1] omega( 6) = 11.550808 [THz] = 385.296059 [cm-1] ************************************************************************** Mode symmetry, C_3v (3m) point group: omega( 1 - 2) = 67.4 [cm-1] --> E L_3 omega( 3 - 3) = 216.7 [cm-1] --> A_1 L_1 omega( 4 - 5) = 364.9 [cm-1] --> E L_3 omega( 6 - 6) = 385.3 [cm-1] --> A_1 L_1 ************************************************************************** init_run : 0.07s CPU 0.08s WALL ( 1 calls) electrons : 0.37s CPU 0.37s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 0.37s CPU 0.37s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 2 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.02s WALL ( 155 calls) cegterg : 0.28s CPU 0.28s WALL ( 10 calls) Called by *egterg: h_psi : 0.32s CPU 0.32s WALL ( 124 calls) g_psi : 0.01s CPU 0.01s WALL ( 104 calls) cdiaghg : 0.01s CPU 0.01s WALL ( 114 calls) Called by h_psi: add_vuspsi : 0.05s CPU 0.05s WALL ( 1609 calls) General routines calbec : 0.11s CPU 0.11s WALL ( 3264 calls) cft3s : 3.85s CPU 3.87s WALL ( 14425 calls) davcio : 0.01s CPU 0.04s WALL ( 877 calls) Parallel routines PHONON : 5.57s CPU time, 5.87s WALL time INITIALIZATION: phq_setup : 0.01s CPU 0.01s WALL ( 1 calls) phq_init : 0.03s CPU 0.04s WALL ( 1 calls) phq_init : 0.03s CPU 0.04s WALL ( 1 calls) init_vloc : 0.00s CPU 0.00s WALL ( 2 calls) init_us_1 : 0.06s CPU 0.06s WALL ( 2 calls) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 4.56s CPU 4.83s WALL ( 1 calls) dynmatrix : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 4.56s CPU 4.83s WALL ( 1 calls) solve_linter : 4.51s CPU 4.78s WALL ( 4 calls) drhodv : 0.02s CPU 0.02s WALL ( 4 calls) dynmat0 : 0.01s CPU 0.01s WALL ( 1 calls) dynmat_us : 0.00s CPU 0.00s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmat_us : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 4.56s CPU 4.83s WALL ( 1 calls) solve_linter : 4.51s CPU 4.78s WALL ( 4 calls) solve_linter : 4.51s CPU 4.78s WALL ( 4 calls) dvqpsi_us : 0.08s CPU 0.09s WALL ( 30 calls) ortho : 0.01s CPU 0.01s WALL ( 160 calls) cgsolve : 3.40s CPU 3.44s WALL ( 160 calls) incdrhoscf : 0.39s CPU 0.39s WALL ( 160 calls) vpsifft : 0.29s CPU 0.30s WALL ( 130 calls) dv_of_drho : 0.05s CPU 0.04s WALL ( 32 calls) mix_pot : 0.02s CPU 0.05s WALL ( 23 calls) psymdvscf : 0.08s CPU 0.08s WALL ( 23 calls) dvqpsi_us : 0.08s CPU 0.09s WALL ( 30 calls) dvqpsi_us_on : 0.01s CPU 0.00s WALL ( 30 calls) cgsolve : 3.40s CPU 3.44s WALL ( 160 calls) ch_psi : 3.34s CPU 3.38s WALL ( 1485 calls) ch_psi : 3.34s CPU 3.38s WALL ( 1485 calls) h_psiq : 3.20s CPU 3.24s WALL ( 1485 calls) last : 0.13s CPU 0.12s WALL ( 1485 calls) h_psiq : 3.20s CPU 3.24s WALL ( 1485 calls) firstfft : 1.56s CPU 1.53s WALL ( 5318 calls) secondfft : 1.41s CPU 1.45s WALL ( 5318 calls) add_vuspsi : 0.05s CPU 0.05s WALL ( 1609 calls) incdrhoscf : 0.39s CPU 0.39s WALL ( 160 calls) General routines calbec : 0.11s CPU 0.11s WALL ( 3264 calls) cft3s : 3.85s CPU 3.87s WALL ( 14425 calls) davcio : 0.01s CPU 0.04s WALL ( 877 calls) write_rec : 0.17s CPU 0.36s WALL ( 27 calls) PHonon/examples/GRID_example/reference_1/phdos.out0000644000700200004540000000000012053145633021350 0ustar marsamoscmPHonon/examples/GRID_example/reference_1/alas.scf.out0000644000700200004540000002533512053145633021747 0ustar marsamoscm Program PWSCF v.4.2 starts on 30May2010 at 17:19:45 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Waiting for input... Subspace diagonalization in iterative solution of the eigenvalue problem: Too few procs for parallel algorithm: we need at least 4 procs per pool a serial algorithm will be used Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC (1100) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 2 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000 k( 2) = ( 0.2500000 0.2500000 0.7500000), wk = 1.5000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) Arrays for rho mixing 0.98 Mb ( 8000, 8) Initial potential from superposition of free atoms starting charge 7.99774, renormalised to 8.00000 Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.11 secs per-process dynamical memory: 4.1 Mb Self-consistent Calculation iteration # 1 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.29E-04, avg # of iterations = 2.5 total cpu time spent up to now is 0.15 secs total energy = -16.97639630 Ry Harris-Foulkes estimate = -17.00967678 Ry estimated scf accuracy < 0.07521065 Ry iteration # 2 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.40E-04, avg # of iterations = 2.0 total cpu time spent up to now is 0.17 secs total energy = -16.98754123 Ry Harris-Foulkes estimate = -16.99082534 Ry estimated scf accuracy < 0.00707121 Ry iteration # 3 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.84E-05, avg # of iterations = 2.0 total cpu time spent up to now is 0.20 secs total energy = -16.98873683 Ry Harris-Foulkes estimate = -16.98878468 Ry estimated scf accuracy < 0.00034917 Ry iteration # 4 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-06, avg # of iterations = 2.0 total cpu time spent up to now is 0.22 secs total energy = -16.98877116 Ry Harris-Foulkes estimate = -16.98877962 Ry estimated scf accuracy < 0.00001396 Ry iteration # 5 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-07, avg # of iterations = 2.5 total cpu time spent up to now is 0.25 secs total energy = -16.98877620 Ry Harris-Foulkes estimate = -16.98877770 Ry estimated scf accuracy < 0.00000247 Ry iteration # 6 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-08, avg # of iterations = 2.0 total cpu time spent up to now is 0.27 secs total energy = -16.98877679 Ry Harris-Foulkes estimate = -16.98877680 Ry estimated scf accuracy < 0.00000005 Ry iteration # 7 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.69E-10, avg # of iterations = 2.0 total cpu time spent up to now is 0.30 secs total energy = -16.98877678 Ry Harris-Foulkes estimate = -16.98877680 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-10, avg # of iterations = 1.5 total cpu time spent up to now is 0.32 secs End of self-consistent calculation k = 0.2500 0.2500 0.2500 ( 311 PWs) bands (ev): -6.3574 1.7035 4.6970 4.6970 k = 0.2500 0.2500 0.7500 ( 311 PWs) bands (ev): -5.1818 -0.0415 2.3126 3.5086 ! total energy = -16.98877679 Ry Harris-Foulkes estimate = -16.98877679 Ry estimated scf accuracy < 9.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 3.42285864 Ry hartree contribution = 1.56217255 Ry xc contribution = -4.83634205 Ry ewald contribution = -17.13746592 Ry convergence has been achieved in 8 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -5.05 -0.00003431 0.00000000 0.00000000 -5.05 0.00 0.00 0.00000000 -0.00003431 0.00000000 0.00 -5.05 0.00 0.00000000 0.00000000 -0.00003431 0.00 0.00 -5.05 Writing output data file alas.save init_run : 0.09s CPU 0.09s WALL ( 1 calls) electrons : 0.20s CPU 0.21s WALL ( 1 calls) forces : 0.00s CPU 0.00s WALL ( 1 calls) stress : 0.01s CPU 0.01s WALL ( 1 calls) Called by init_run: wfcinit : 0.02s CPU 0.02s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 0.13s CPU 0.13s WALL ( 9 calls) sum_band : 0.03s CPU 0.04s WALL ( 9 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 9 calls) mix_rho : 0.01s CPU 0.01s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.01s WALL ( 42 calls) cegterg : 0.12s CPU 0.13s WALL ( 18 calls) Called by *egterg: h_psi : 0.12s CPU 0.13s WALL ( 56 calls) g_psi : 0.00s CPU 0.00s WALL ( 36 calls) cdiaghg : 0.00s CPU 0.00s WALL ( 52 calls) Called by h_psi: add_vuspsi : 0.00s CPU 0.00s WALL ( 56 calls) General routines calbec : 0.00s CPU 0.00s WALL ( 60 calls) cft3s : 0.15s CPU 0.15s WALL ( 550 calls) davcio : 0.00s CPU 0.00s WALL ( 60 calls) Parallel routines PWSCF : 0.38s CPU time, 0.41s WALL time This run was terminated on: 17:19:46 30May2010 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_example/reference_1/matdyn.out0000644000700200004540000000000012053145633021527 0ustar marsamoscmPHonon/examples/GRID_example/README0000644000700200004540000000364612053145633016227 0ustar marsamoscmThis example shows how to use ph.x on a GRID. The GRID phonon parallelization allows to split a phonon calculation into relatively small jobs, each runing a subset of linear-response calculations for a small number of wave-vectors or irreps or compbinations. The jobs can then be run independently and the final results collected. Documentation is available here: :Calculation of Phonon Dispersions on the GRID using Quantum ESPRESSO", R. di Meo, A. Dal Corso, P. Giannozzi, and S. Cozzini, in "Chemistry and Material Science Applications on Grid Infrastructures", Editors: S. Cozzini, A. Lagana', ICTP Lecture Notes Series, Vol.24, pp.165-183 (2009) http://users.ictp.it/~pub_off/lectures/lns024/10-giannozzi/10-giannozzi.pdf The calculation is the same as example06. In run_example all q-vectors and all irreps are split into different runs. In run_example_1 all q-vectors are split into different runs. The calculation in run_example proceeds as follows: 1) A self consistent calculation is done: (input alas.scf.in, output alas.scf.out) 2) A preparatory phonon run with start_irr=0, last_irr=0 calculates the displacement patterns: (input alas.ph.in0, output alas.ph.out0) 3) ph.x is run for each representation of each q point. The code runs with different outdir and only the xml files are copied in the same outdir (input input.#q.#irr, output output.#q.#irr) 4) A final phonon calculation collects all the dynamical matrices (input alas.ph.in, output alas.ph.out) 5) q2r and matdyn compute the interatomic force constants and the dispersions. The calculation in run_example_1 proceeds as follows: 1) A self consistent calculation is done: (input alas.scf.in, output alas.scf.out) 2) ph.x is run for each q point. The code runs with different outdir. This step can be done in different machines or different processors. (input input.#q, output output.#q) 3) q2r and matdyn compute the interatomic force constants and the dispersions. PHonon/examples/GRID_example/reference_2/0000755000700200004540000000000012053440303017505 5ustar marsamoscmPHonon/examples/GRID_example/reference_2/al.elph.out.20000644000700200004540000013171412053145632021737 0ustar marsamoscm Program PHONON v.> 4.2 starts on 25Oct2010 at 18:42: 6 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 15 npp = 15 ncplane = 225 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 15 121 869 15 121 869 43 181 Dynamical matrices for ( 4, 4, 4,) uniform grid of q-points ( 8q-points): N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = -0.2500000 0.2500000 -0.2500000 Planes per process (thick) : nr3 = 15 npp = 15 ncplane = 225 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 15 121 869 15 121 869 55 259 bravais-lattice index = 2 lattice parameter (a_0) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 3.00 number of Kohn-Sham states= 6 kinetic-energy cutoff = 15.0000 Ry charge density cutoff = 60.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) EXX-fraction = 0.00 celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF MD5 check sum: c34c8b369e81ee50c191f4345b5f621b Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) 48 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 240 Methfessel-Paxton smearing, width (Ry)= 0.0500 Number of k-points >= 100: set verbosity='high' to print them. G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 113, 6) NL pseudopotentials 0.01 Mb ( 113, 4) Each V/rho on FFT grid 0.05 Mb ( 3375) Each G-vector array 0.01 Mb ( 869) G-vector shells 0.00 Mb ( 31) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 113, 24) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.00 Mb ( 4, 6) The potential is recalculated from file : /home/dalcorso/tmp/_ph0al_q2/al.save/charge-density.dat Starting wfc are 9 atomic wfcs total cpu time spent up to now is 0.03 secs per-process dynamical memory: 3.0 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 3.33E-10, avg # of iterations = 10.3 total cpu time spent up to now is 3.36 secs End of band structure calculation k = 0.0000 0.0000 0.0000 band energies (ev): -3.1903 21.1794 21.1794 21.1794 22.5563 22.5563 k =-0.2500 0.2500-0.2500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k =-0.1250 0.1250-0.1250 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k =-0.3750 0.3750-0.3750 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k =-0.2500 0.2500-0.2500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k =-0.5000 0.5000-0.5000 band energies (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k =-0.3750 0.3750-0.3750 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k =-0.6250 0.6250-0.6250 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.5000-0.5000 0.5000 band energies (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k = 0.2500-0.2500 0.2500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 0.0000 0.2500 0.0000 band energies (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k =-0.2500 0.5000-0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k =-0.1250 0.3750-0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.3750 0.6250-0.3750 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.2500 0.5000-0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k =-0.5000 0.7500-0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.6250-0.3750 0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.3750-0.1250 0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.5000-0.2500 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.2500 0.0000 0.2500 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.3750-0.1250 0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.1250 0.1250 0.1250 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.2500 0.0000 0.2500 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.0000 0.2500 0.0000 band energies (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.0000 0.5000 0.0000 band energies (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k =-0.2500 0.7500-0.2500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.1250 0.6250-0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.3750 0.8750-0.3750 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.7500-0.2500 0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.5000 0.0000 0.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.6250-0.1250 0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.3750 0.1250 0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.5000 0.0000 0.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.2500 0.2500 0.2500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 0.0000 0.7500 0.0000 band energies (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k =-0.2500 1.0000-0.2500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.8750-0.1250 0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.6250 0.1250 0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.7500 0.0000 0.7500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.5000 0.2500 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.0000-1.0000 0.0000 band energies (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k =-0.2500-0.7500-0.2500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.2500 0.5000 0.0000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.5000 0.7500-0.2500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.6250-0.3750 0.8750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.3750-0.1250 0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.5000-0.2500 0.7500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.2500 0.0000 0.5000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.7500-0.2500 1.0000 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.5000 0.0000 0.7500 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.6250-0.1250 0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.3750 0.1250 0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.5000 0.0000 0.7500 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.2500 0.2500 0.5000 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k =-0.2500-1.0000 0.0000 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.5000-0.7500-0.2500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.5000-1.0000 0.0000 band energies (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k =-0.7500-0.7500-0.2500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.1250-0.1250-0.1250 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k =-0.1250 0.1250-0.3750 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.1250-0.1250 0.1250 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k =-0.1250 0.1250-0.1250 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k =-0.1250-0.1250-0.1250 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k =-0.3750 0.1250-0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.2500-0.2500-0.2500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 0.0000 0.0000-0.5000 band energies (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.2500-0.2500 0.2500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 0.0000 0.0000 0.0000 band energies (ev): -3.1903 21.1794 21.1794 21.1794 22.5563 22.5563 k =-0.2500-0.2500-0.2500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k =-0.5000 0.0000-0.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.3750-0.3750-0.3750 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.1250-0.1250-0.6250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.3750-0.3750 0.3750 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.1250-0.1250 0.1250 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k =-0.3750-0.3750-0.3750 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k =-0.6250-0.1250-0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.5000 0.5000 0.5000 band energies (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k =-0.7500 0.7500 0.2500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.0000 0.0000 0.2500 band energies (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k =-0.2500 0.2500 0.0000 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.1250-0.1250-0.3750 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.1250 0.1250-0.6250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.1250-0.1250 0.3750 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.1250 0.1250 0.1250 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.1250-0.3750-0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.1250-0.1250-0.3750 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.1250-0.3750-0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.3750-0.1250-0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.1250 0.3750 0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.3750 0.6250-0.1250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.2500-0.2500-0.5000 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.0000 0.0000-0.7500 band energies (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k = 0.2500-0.2500 0.5000 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.0000 0.0000 0.2500 band energies (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.2500-0.5000-0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.0000-0.2500-0.5000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.2500-0.5000-0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k =-0.5000-0.2500-0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.2500 0.5000 0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k =-0.5000 0.7500 0.0000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.6250 0.6250 0.3750 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.8750 0.8750 0.1250 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.6250 0.6250-0.3750 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.8750 0.8750-0.6250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.6250 0.3750 0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.8750 0.6250 0.3750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.6250 0.3750 0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.3750 0.6250 0.3750 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.6250-0.3750-0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.3750-0.1250-0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.5000 0.5000 0.2500 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.7500 0.7500 0.0000 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k =-0.5000 0.5000-0.2500 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.7500 0.7500-0.5000 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k =-0.5000 0.2500 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.7500 0.5000 0.2500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.5000 0.2500 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.2500 0.5000 0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.5000-0.2500-0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.2500 0.0000-0.7500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.3750 0.3750 0.1250 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.6250 0.6250-0.1250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.3750 0.3750-0.1250 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.6250 0.6250-0.3750 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.3750 0.1250 0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.6250 0.3750 0.1250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.3750 0.1250 0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.1250 0.3750 0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.3750-0.1250-0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.1250 0.1250-0.6250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.2500 0.2500 0.0000 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k =-0.5000 0.5000-0.2500 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.2500 0.0000 0.2500 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k =-0.5000 0.2500 0.0000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.0000 0.0000 0.5000 band energies (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k =-0.2500 0.2500 0.2500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 0.1250-0.1250-0.6250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.1250 0.1250-0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.1250-0.1250 0.6250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.1250 0.1250 0.3750 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.1250-0.6250-0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.1250-0.3750-0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.1250-0.6250-0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.3750-0.3750-0.3750 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k =-0.1250 0.6250 0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.3750 0.8750-0.1250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.7500 0.7500 0.2500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-1.0000 1.0000 0.0000 band energies (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k =-0.7500 0.7500-0.2500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-1.0000 1.0000-0.5000 band energies (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k =-0.7500 0.2500 0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-1.0000 0.5000 0.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.7500 0.2500 0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.5000 0.5000 0.5000 band energies (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k = 0.7500-0.2500-0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.5000 0.0000-1.0000 band energies (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k =-0.6250 0.6250 0.1250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.8750 0.8750-0.1250 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.6250 0.6250-0.1250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.8750 0.8750-0.3750 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.6250 0.1250 0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.8750 0.3750 0.3750 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.6250 0.1250 0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.3750 0.3750 0.3750 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.6250-0.1250-0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.3750 0.1250-0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.5000 0.5000 0.0000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k =-0.7500 0.7500-0.2500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.5000 0.0000 0.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k =-0.7500 0.2500 0.2500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.0000 0.0000 0.7500 band energies (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k =-0.2500 0.2500 0.5000 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k =-0.8750 0.8750 0.1250 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-1.1250 1.1250-0.1250 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.8750 0.8750-0.1250 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-1.1250 1.1250-0.3750 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.8750 0.1250 0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-1.1250 0.3750 0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.8750 0.1250 0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.6250 0.3750 0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.8750-0.1250-0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.6250 0.1250-1.1250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.7500 0.7500 0.0000 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k =-1.0000 1.0000-0.2500 band energies (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k =-0.7500 0.0000 0.7500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k =-1.0000 0.2500 0.5000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.2500 0.0000-0.5000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.0000 0.2500-0.7500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.2500 0.0000 0.5000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.0000 0.2500 0.2500 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.0000-0.5000-0.2500 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.2500-0.2500-0.5000 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k =-0.6250 0.8750 0.3750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.8750 1.1250 0.1250 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.6250 0.8750-0.3750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.8750 1.1250-0.6250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.6250 0.3750 0.8750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.8750 0.6250 0.6250 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.8750 0.3750 0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.6250 0.6250 0.3750 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.8750 0.3750 0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-1.1250 0.6250 0.3750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.6250-0.3750-0.8750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.3750-0.1250-1.1250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.6250-0.8750 0.3750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.8750-0.6250 0.1250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.5000 0.7500 0.2500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.7500 1.0000 0.0000 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.5000 0.2500 0.7500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.7500 0.5000 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.7500 0.2500 0.5000 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-1.0000 0.5000 0.2500 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.7500 1.0000 0.2500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-1.0000 1.2500 0.0000 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.7500 1.0000-0.2500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-1.0000 1.2500-0.5000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 1.0000 0.2500 0.7500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.7500 0.5000 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.6250 0.8750 0.1250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.8750 1.1250-0.1250 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.6250 0.8750-0.1250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.8750 1.1250-0.3750 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.6250 0.1250 0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.8750 0.3750 0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.8750 0.1250 0.6250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.6250 0.3750 0.3750 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.8750 0.1250 0.6250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-1.1250 0.3750 0.3750 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.6250-0.1250-0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.3750 0.1250-1.1250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.6250-0.8750 0.1250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.8750-0.6250-0.1250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.5000 0.7500 0.0000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.7500 1.0000-0.2500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.5000 0.0000 0.7500 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.7500 0.2500 0.5000 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.7500 0.0000 0.5000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-1.0000 0.2500 0.2500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.2500 0.0000 1.0000 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k = 0.0000 0.2500 0.7500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 the Fermi energy is 8.1818 ev Writing output data file al.save bravais-lattice index = 2 lattice parameter (a_0) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 15.0000 Ry charge density cut-off = 60.0000 Ry convergence threshold = 1.0E-10 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) EXX-fraction = 0.00 celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( -0.2500000 0.2500000 -0.2500000 ) 6 Sym.Ops. (no q -> -q+G ) G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 240 Methfessel-Paxton smearing, width (Ry)= 0.0500 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF MD5 check sum: c34c8b369e81ee50c191f4345b5f621b Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 2 irreducible representations Representation 1 1 modes -A_1 L_1 To be done Representation 2 2 modes -E L_3 To be done Alpha used in Ewald sum = 0.7000 PHONON : 4.47s CPU 4.64s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 5.0 secs av.it.: 4.3 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.223E-01 iter # 2 total cpu time : 5.4 secs av.it.: 5.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.907E+00 iter # 3 total cpu time : 5.7 secs av.it.: 4.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.445E-06 iter # 4 total cpu time : 6.0 secs av.it.: 5.6 thresh= 0.667E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.197E-08 iter # 5 total cpu time : 6.4 secs av.it.: 5.6 thresh= 0.443E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.188E-09 iter # 6 total cpu time : 6.7 secs av.it.: 5.4 thresh= 0.137E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.123E-08 iter # 7 total cpu time : 6.9 secs av.it.: 3.3 thresh= 0.350E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.126E-11 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 7.8 secs av.it.: 3.5 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.372E-07 iter # 2 total cpu time : 8.5 secs av.it.: 6.2 thresh= 0.193E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.347E-08 iter # 3 total cpu time : 9.2 secs av.it.: 5.8 thresh= 0.589E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.114E-10 End of self-consistent calculation Convergence has been achieved Number of q in the star = 8 List of q in the star: 1 -0.250000000 0.250000000 -0.250000000 2 0.250000000 -0.250000000 -0.250000000 3 0.250000000 -0.250000000 0.250000000 4 0.250000000 0.250000000 0.250000000 5 -0.250000000 -0.250000000 -0.250000000 6 -0.250000000 -0.250000000 0.250000000 7 -0.250000000 0.250000000 0.250000000 8 0.250000000 0.250000000 -0.250000000 Diagonalizing the dynamical matrix q = ( -0.250000000 0.250000000 -0.250000000 ) ************************************************************************** omega( 1) = 3.546410 [THz] = 118.295496 [cm-1] omega( 2) = 3.546410 [THz] = 118.295496 [cm-1] omega( 3) = 6.379596 [THz] = 212.800419 [cm-1] ************************************************************************** Mode symmetry, C_3v (3m) point group: omega( 1 - 2) = 118.3 [cm-1] --> E L_3 omega( 3 - 3) = 212.8 [cm-1] --> A_1 L_1 ************************************************************************** electron-phonon interaction ... Gaussian Broadening: 0.005 Ry, ngauss= 0 DOS = 1.338727 states/spin/Ry/Unit Cell at Ef= 8.321708 eV lambda( 1)= 0.0022 gamma= 0.04 GHz lambda( 2)= 0.0022 gamma= 0.04 GHz lambda( 3)= 0.0280 gamma= 1.46 GHz Gaussian Broadening: 0.010 Ry, ngauss= 0 DOS = 1.881758 states/spin/Ry/Unit Cell at Ef= 8.327073 eV lambda( 1)= 0.0205 gamma= 0.46 GHz lambda( 2)= 0.0199 gamma= 0.45 GHz lambda( 3)= 0.2276 gamma= 16.65 GHz Gaussian Broadening: 0.015 Ry, ngauss= 0 DOS = 2.123245 states/spin/Ry/Unit Cell at Ef= 8.328546 eV lambda( 1)= 0.0248 gamma= 0.63 GHz lambda( 2)= 0.0245 gamma= 0.62 GHz lambda( 3)= 0.2237 gamma= 18.46 GHz Gaussian Broadening: 0.020 Ry, ngauss= 0 DOS = 2.249757 states/spin/Ry/Unit Cell at Ef= 8.324245 eV lambda( 1)= 0.0278 gamma= 0.75 GHz lambda( 2)= 0.0280 gamma= 0.76 GHz lambda( 3)= 0.1990 gamma= 17.40 GHz Gaussian Broadening: 0.025 Ry, ngauss= 0 DOS = 2.329820 states/spin/Ry/Unit Cell at Ef= 8.317788 eV lambda( 1)= 0.0317 gamma= 0.89 GHz lambda( 2)= 0.0321 gamma= 0.90 GHz lambda( 3)= 0.1851 gamma= 16.76 GHz Gaussian Broadening: 0.030 Ry, ngauss= 0 DOS = 2.396042 states/spin/Ry/Unit Cell at Ef= 8.311222 eV lambda( 1)= 0.0362 gamma= 1.04 GHz lambda( 2)= 0.0367 gamma= 1.05 GHz lambda( 3)= 0.1820 gamma= 16.95 GHz Gaussian Broadening: 0.035 Ry, ngauss= 0 DOS = 2.455235 states/spin/Ry/Unit Cell at Ef= 8.305187 eV lambda( 1)= 0.0407 gamma= 1.20 GHz lambda( 2)= 0.0413 gamma= 1.22 GHz lambda( 3)= 0.1858 gamma= 17.73 GHz Gaussian Broadening: 0.040 Ry, ngauss= 0 DOS = 2.507879 states/spin/Ry/Unit Cell at Ef= 8.299881 eV lambda( 1)= 0.0450 gamma= 1.36 GHz lambda( 2)= 0.0457 gamma= 1.38 GHz lambda( 3)= 0.1935 gamma= 18.86 GHz Gaussian Broadening: 0.045 Ry, ngauss= 0 DOS = 2.552970 states/spin/Ry/Unit Cell at Ef= 8.295336 eV lambda( 1)= 0.0489 gamma= 1.50 GHz lambda( 2)= 0.0496 gamma= 1.52 GHz lambda( 3)= 0.2032 gamma= 20.16 GHz Gaussian Broadening: 0.050 Ry, ngauss= 0 DOS = 2.589584 states/spin/Ry/Unit Cell at Ef= 8.291478 eV lambda( 1)= 0.0522 gamma= 1.62 GHz lambda( 2)= 0.0531 gamma= 1.65 GHz lambda( 3)= 0.2133 gamma= 21.46 GHz Number of q in the star = 8 List of q in the star: 1 -0.250000000 0.250000000 -0.250000000 2 0.250000000 -0.250000000 -0.250000000 3 0.250000000 -0.250000000 0.250000000 4 0.250000000 0.250000000 0.250000000 5 -0.250000000 -0.250000000 -0.250000000 6 -0.250000000 -0.250000000 0.250000000 7 -0.250000000 0.250000000 0.250000000 8 0.250000000 0.250000000 -0.250000000 init_run : 0.03s CPU 0.03s WALL ( 1 calls) electrons : 3.23s CPU 3.34s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 3.22s CPU 3.32s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 2 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.09s WALL ( 2160 calls) cegterg : 2.80s CPU 2.87s WALL ( 240 calls) Called by *egterg: h_psi : 2.18s CPU 2.22s WALL ( 2962 calls) g_psi : 0.07s CPU 0.07s WALL ( 2482 calls) cdiaghg : 0.65s CPU 0.67s WALL ( 2722 calls) Called by h_psi: add_vuspsi : 0.08s CPU 0.09s WALL ( 11696 calls) General routines calbec : 0.16s CPU 0.20s WALL ( 23070 calls) fft : 0.00s CPU 0.01s WALL ( 46 calls) ffts : 0.03s CPU 0.03s WALL ( 366 calls) fftw : 4.99s CPU 5.00s WALL ( 75962 calls) davcio : 0.03s CPU 0.12s WALL ( 8581 calls) Parallel routines PHONON : 12.09s CPU 12.56s WALL INITIALIZATION: phq_setup : 0.01s CPU 0.01s WALL ( 1 calls) phq_init : 0.04s CPU 0.05s WALL ( 1 calls) phq_init : 0.04s CPU 0.05s WALL ( 1 calls) init_vloc : 0.00s CPU 0.00s WALL ( 2 calls) init_us_1 : 0.01s CPU 0.01s WALL ( 2 calls) DYNAMICAL MATRIX: dynmat0 : 0.02s CPU 0.02s WALL ( 1 calls) phqscf : 4.52s CPU 4.81s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 4.52s CPU 4.81s WALL ( 1 calls) solve_linter : 4.47s CPU 4.76s WALL ( 2 calls) drhodv : 0.04s CPU 0.05s WALL ( 2 calls) dynmat0 : 0.02s CPU 0.02s WALL ( 1 calls) dynmat_us : 0.02s CPU 0.02s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmat_us : 0.02s CPU 0.02s WALL ( 1 calls) phqscf : 4.52s CPU 4.81s WALL ( 1 calls) solve_linter : 4.47s CPU 4.76s WALL ( 2 calls) solve_linter : 4.47s CPU 4.76s WALL ( 2 calls) dvqpsi_us : 0.39s CPU 0.39s WALL ( 360 calls) ortho : 0.02s CPU 0.03s WALL ( 1560 calls) cgsolve : 2.79s CPU 2.93s WALL ( 1560 calls) incdrhoscf : 0.43s CPU 0.46s WALL ( 1560 calls) vpsifft : 0.34s CPU 0.33s WALL ( 1200 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 13 calls) mix_pot : 0.00s CPU 0.01s WALL ( 10 calls) psymdvscf : 0.01s CPU 0.01s WALL ( 10 calls) dvqpsi_us : 0.39s CPU 0.39s WALL ( 360 calls) dvqpsi_us_on : 0.02s CPU 0.02s WALL ( 360 calls) cgsolve : 2.79s CPU 2.93s WALL ( 1560 calls) ch_psi : 2.73s CPU 2.86s WALL ( 8734 calls) ch_psi : 2.73s CPU 2.86s WALL ( 8734 calls) h_psiq : 2.52s CPU 2.61s WALL ( 8734 calls) last : 0.15s CPU 0.18s WALL ( 8734 calls) h_psiq : 2.52s CPU 2.61s WALL ( 8734 calls) firstfft : 1.07s CPU 1.11s WALL ( 14734 calls) secondfft : 1.05s CPU 1.05s WALL ( 14734 calls) add_vuspsi : 0.08s CPU 0.09s WALL ( 11696 calls) incdrhoscf : 0.43s CPU 0.46s WALL ( 1560 calls) General routines calbec : 0.16s CPU 0.20s WALL ( 23070 calls) fft : 0.00s CPU 0.01s WALL ( 46 calls) ffts : 0.03s CPU 0.03s WALL ( 366 calls) fftw : 4.99s CPU 5.00s WALL ( 75962 calls) davcio : 0.03s CPU 0.12s WALL ( 8581 calls) write_rec : 0.04s CPU 0.04s WALL ( 12 calls) PHonon/examples/GRID_example/reference_2/al.elph.out.60000644000700200004540000016027412053145632021746 0ustar marsamoscm Program PHONON v.> 4.2 starts on 25Oct2010 at 18:43: 5 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 15 npp = 15 ncplane = 225 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 15 121 869 15 121 869 43 181 Dynamical matrices for ( 4, 4, 4,) uniform grid of q-points ( 8q-points): N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.5000000 0.0000000 0.5000000 Planes per process (thick) : nr3 = 15 npp = 15 ncplane = 225 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 15 121 869 15 121 869 61 307 bravais-lattice index = 2 lattice parameter (a_0) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 3.00 number of Kohn-Sham states= 6 kinetic-energy cutoff = 15.0000 Ry charge density cutoff = 60.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) EXX-fraction = 0.00 celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF MD5 check sum: c34c8b369e81ee50c191f4345b5f621b Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) 48 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 328 Methfessel-Paxton smearing, width (Ry)= 0.0500 Number of k-points >= 100: set verbosity='high' to print them. G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 113, 6) NL pseudopotentials 0.01 Mb ( 113, 4) Each V/rho on FFT grid 0.05 Mb ( 3375) Each G-vector array 0.01 Mb ( 869) G-vector shells 0.00 Mb ( 31) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 113, 24) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.00 Mb ( 4, 6) The potential is recalculated from file : /home/dalcorso/tmp/_ph0al_q6/al.save/charge-density.dat Starting wfc are 9 atomic wfcs total cpu time spent up to now is 0.03 secs per-process dynamical memory: 3.0 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 3.33E-10, avg # of iterations = 10.3 total cpu time spent up to now is 4.60 secs End of band structure calculation k = 0.0000 0.0000 0.0000 band energies (ev): -3.1903 21.1794 21.1794 21.1794 22.5563 22.5563 k = 0.5000 0.0000 0.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k =-0.1250 0.1250-0.1250 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.3750 0.1250 0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.2500 0.2500-0.2500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 0.2500 0.2500 0.2500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k =-0.3750 0.3750-0.3750 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.1250 0.3750 0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.5000-0.5000 0.5000 band energies (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k = 1.0000-0.5000 1.0000 band energies (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.0000 0.2500 0.0000 band energies (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.5000 0.2500 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.1250 0.3750-0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.3750 0.3750 0.3750 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k =-0.2500 0.5000-0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.2500 0.5000 0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.6250-0.3750 0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 1.1250-0.3750 1.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.5000-0.2500 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 1.0000-0.2500 1.0000 band energies (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k = 0.3750-0.1250 0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.8750-0.1250 0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.2500 0.0000 0.2500 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.7500 0.0000 0.7500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.0000 0.5000 0.0000 band energies (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.5000 0.5000 0.5000 band energies (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k =-0.1250 0.6250-0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.3750 0.6250 0.3750 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.7500-0.2500 0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 1.2500-0.2500 1.2500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.6250-0.1250 0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 1.1250-0.1250 1.1250 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.5000 0.0000 0.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 1.0000 0.0000 1.0000 band energies (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k = 0.0000 0.7500 0.0000 band energies (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k = 0.5000 0.7500 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.8750-0.1250 0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 1.3750-0.1250 1.3750 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.7500 0.0000 0.7500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 1.2500 0.0000 1.2500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.0000-1.0000 0.0000 band energies (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k = 0.5000-1.0000 0.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k =-0.2500 0.5000 0.0000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.2500 0.5000 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.6250-0.3750 0.8750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 1.1250-0.3750 1.3750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.5000-0.2500 0.7500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 1.0000-0.2500 1.2500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.7500-0.2500 1.0000 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 1.2500-0.2500 1.5000 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.6250-0.1250 0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 1.1250-0.1250 1.3750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.5000 0.0000 0.7500 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 1.0000 0.0000 1.2500 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.2500-1.0000 0.0000 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k = 0.2500-1.0000 0.5000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.5000-1.0000 0.0000 band energies (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k = 0.0000-1.0000 0.5000 band energies (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k = 0.1250 0.1250-0.1250 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.6250 0.1250 0.3750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.1250 0.1250 0.1250 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.6250 0.1250 0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.2500 0.2500-0.2500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 0.7500 0.2500 0.2500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.2500 0.2500 0.2500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 0.7500 0.2500 0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.3750 0.3750-0.3750 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.8750 0.3750 0.1250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.3750 0.3750 0.3750 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.8750 0.3750 0.8750 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.5000-0.5000 0.5000 band energies (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k = 0.0000-0.5000 1.0000 band energies (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k = 0.0000 0.0000-0.2500 band energies (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.5000 0.0000 0.2500 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.0000 0.0000 0.2500 band energies (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.5000 0.0000 0.7500 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.1250 0.1250-0.3750 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.6250 0.1250 0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.1250 0.1250 0.3750 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.6250 0.1250 0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.1250-0.3750 0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.6250-0.3750 0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.1250-0.3750-0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.6250-0.3750 0.3750 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.3750-0.1250-0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.8750-0.1250 0.3750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.1250 0.1250-0.3750 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.3750 0.1250 0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.2500 0.2500-0.5000 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.7500 0.2500 0.0000 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.2500 0.2500 0.5000 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.7500 0.2500 1.0000 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.2500-0.5000 0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.7500-0.5000 0.7500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.2500-0.5000-0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.7500-0.5000 0.2500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.5000-0.2500-0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 1.0000-0.2500 0.2500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k =-0.2500 0.2500-0.5000 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.2500 0.2500 0.0000 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k =-0.6250-0.6250 0.3750 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.1250-0.6250 0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.6250-0.6250-0.3750 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.1250-0.6250 0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.6250 0.3750-0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.1250 0.3750-0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.6250 0.3750 0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.1250 0.3750 1.1250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.3750 0.6250 0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.1250 0.6250 1.1250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.6250-0.6250 0.3750 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 1.1250-0.6250 0.8750 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.5000-0.5000 0.2500 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.0000-0.5000 0.7500 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.5000-0.5000-0.2500 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.0000-0.5000 0.2500 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.5000 0.2500-0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.0000 0.2500 0.0000 band energies (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k =-0.5000 0.2500 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.0000 0.2500 1.0000 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.2500 0.5000 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.2500 0.5000 1.0000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.5000-0.5000 0.2500 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 1.0000-0.5000 0.7500 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.3750-0.3750 0.1250 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.1250-0.3750 0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.3750-0.3750-0.1250 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.1250-0.3750 0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.3750 0.1250-0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.1250 0.1250 0.1250 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k =-0.3750 0.1250 0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.1250 0.1250 0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.1250 0.3750 0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.3750 0.3750 0.8750 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.3750-0.3750 0.1250 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.8750-0.3750 0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.2500-0.2500 0.0000 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.2500-0.2500 0.5000 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k =-0.2500 0.0000-0.2500 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.2500 0.0000 0.2500 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k =-0.2500 0.0000 0.2500 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.2500 0.0000 0.7500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.0000 0.2500 0.2500 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.5000 0.2500 0.7500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.0000 0.0000-0.5000 band energies (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.5000 0.0000 0.0000 band energies (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.0000 0.0000 0.5000 band energies (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.5000 0.0000 1.0000 band energies (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k = 0.1250 0.1250-0.6250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.6250 0.1250-0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.1250 0.1250 0.6250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.6250 0.1250 1.1250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.1250-0.6250 0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.6250-0.6250 0.6250 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.1250-0.6250-0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.6250-0.6250 0.3750 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.6250-0.1250-0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 1.1250-0.1250 0.3750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.1250 0.1250-0.6250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.3750 0.1250-0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.7500-0.7500 0.2500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.2500-0.7500 0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.7500-0.7500-0.2500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.2500-0.7500 0.2500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.7500 0.2500-0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.2500 0.2500-0.2500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k =-0.7500 0.2500 0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.2500 0.2500 1.2500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.2500 0.7500 0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.2500 0.7500 1.2500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.7500-0.7500 0.2500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 1.2500-0.7500 0.7500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k =-0.6250-0.6250 0.1250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.1250-0.6250 0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.6250-0.6250-0.1250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.1250-0.6250 0.3750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.6250 0.1250-0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.1250 0.1250-0.1250 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k =-0.6250 0.1250 0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.1250 0.1250 1.1250 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.1250 0.6250 0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.3750 0.6250 1.1250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.6250-0.6250 0.1250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 1.1250-0.6250 0.6250 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.5000-0.5000 0.0000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.0000-0.5000 0.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k =-0.5000 0.0000-0.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.0000 0.0000 0.0000 band energies (ev): -3.1903 21.1794 21.1794 21.1794 22.5563 22.5563 k =-0.5000 0.0000 0.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.0000 0.0000 1.0000 band energies (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k = 0.0000 0.5000 0.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.5000 0.5000 1.0000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.0000 0.0000-0.7500 band energies (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k = 0.5000 0.0000-0.2500 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.0000 0.0000 0.7500 band energies (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k = 0.5000 0.0000 1.2500 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.8750-0.8750 0.1250 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.3750-0.8750 0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.8750-0.8750-0.1250 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.3750-0.8750 0.3750 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.8750 0.1250-0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.3750 0.1250-0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.8750 0.1250 0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.3750 0.1250 1.3750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.1250 0.8750 0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.3750 0.8750 1.3750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.8750-0.8750 0.1250 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 1.3750-0.8750 0.6250 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.7500-0.7500 0.0000 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k =-0.2500-0.7500 0.5000 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.7500 0.0000-0.7500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k =-0.2500 0.0000-0.2500 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k =-0.7500 0.0000 0.7500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k =-0.2500 0.0000 1.2500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.0000 0.7500 0.7500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.5000 0.7500 1.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.0000 0.0000 1.0000 band energies (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k = 0.5000 0.0000 1.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.2500 0.0000-0.5000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.7500 0.0000 0.0000 band energies (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k = 0.2500 0.0000 0.5000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.7500 0.0000 1.0000 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k = 0.2500-0.5000 0.0000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.7500-0.5000 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.5000 0.0000-0.2500 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 1.0000 0.0000 0.2500 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k = 0.5000-0.2500 0.0000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 1.0000-0.2500 0.5000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.0000 0.2500-0.5000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.5000 0.2500 0.0000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.5000 0.0000-0.2500 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.0000 0.0000 0.2500 band energies (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k =-0.6250-0.8750 0.3750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.1250-0.8750 0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.6250-0.8750-0.3750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.1250-0.8750 0.1250 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.6250 0.3750-0.8750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.1250 0.3750-0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.6250 0.3750 0.8750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.1250 0.3750 1.3750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.6250-0.3750-0.8750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 1.1250-0.3750-0.3750 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.3750 0.8750 0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.1250 0.8750 1.1250 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.3750 0.6250-0.8750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.1250 0.6250-0.3750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.8750 0.6250-0.3750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 1.3750 0.6250 0.1250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.8750-0.6250 0.3750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 1.3750-0.6250 0.8750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.8750 0.6250 0.3750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.3750 0.6250 0.8750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.3750-0.8750 0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.8750-0.8750 1.1250 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k =-0.5000-0.7500 0.2500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.0000-0.7500 0.7500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k =-0.5000 0.2500-0.7500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.0000 0.2500-0.2500 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k =-0.5000 0.2500 0.7500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.0000 0.2500 1.2500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.2500 0.5000-0.7500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.2500 0.5000-0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.7500 0.5000-0.2500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 1.2500 0.5000 0.2500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.7500 0.5000 0.2500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.2500 0.5000 0.7500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.7500-1.0000 0.2500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.2500-1.0000 0.7500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.7500-1.0000-0.2500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.2500-1.0000 0.2500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k =-0.7500 0.2500-1.0000 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.2500 0.2500-0.5000 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k =-0.2500 1.0000 0.7500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.2500 1.0000 1.2500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.2500 0.7500-1.0000 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.2500 0.7500-0.5000 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 1.0000-0.7500 0.2500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 1.5000-0.7500 0.7500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.2500-1.0000 0.7500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.7500-1.0000 1.2500 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k =-0.6250-0.8750 0.1250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.1250-0.8750 0.6250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.6250-0.8750-0.1250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.1250-0.8750 0.3750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.6250 0.1250-0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.1250 0.1250-0.3750 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.6250 0.1250 0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.1250 0.1250 1.3750 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.6250-0.1250-0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 1.1250-0.1250-0.3750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.1250 0.8750 0.6250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.3750 0.8750 1.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.1250 0.6250-0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.3750 0.6250-0.3750 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.8750 0.6250-0.1250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 1.3750 0.6250 0.3750 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.8750-0.6250 0.1250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 1.3750-0.6250 0.6250 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k =-0.8750 0.6250 0.1250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.3750 0.6250 0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.1250-0.8750 0.6250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.6250-0.8750 1.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.5000-0.7500 0.0000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.0000-0.7500 0.5000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.5000 0.0000-0.7500 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.0000 0.0000-0.2500 band energies (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k =-0.5000 0.0000 0.7500 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.0000 0.0000 1.2500 band energies (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k = 0.5000 0.0000-0.7500 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 1.0000 0.0000-0.2500 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k = 0.0000 0.7500 0.5000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.5000 0.7500 1.0000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.0000 0.5000-0.7500 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.5000 0.5000-0.2500 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.7500 0.5000 0.0000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 1.2500 0.5000 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.2500 0.0000 1.0000 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k = 0.7500 0.0000 1.5000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.2500 1.0000 0.0000 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k = 0.7500 1.0000 0.5000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-1.0000 0.0000-0.2500 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.5000 0.0000 0.2500 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-1.0000-0.2500 0.0000 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.5000-0.2500 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.5000 1.0000 0.0000 band energies (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k = 1.0000 1.0000 0.5000 band energies (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k =-1.0000-0.5000 0.0000 band energies (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k =-0.5000-0.5000 0.5000 band energies (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 the Fermi energy is 8.1818 ev Writing output data file al.save bravais-lattice index = 2 lattice parameter (a_0) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 15.0000 Ry charge density cut-off = 60.0000 Ry convergence threshold = 1.0E-10 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) EXX-fraction = 0.00 celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.5000000 0.0000000 0.5000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 328 Methfessel-Paxton smearing, width (Ry)= 0.0500 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF MD5 check sum: c34c8b369e81ee50c191f4345b5f621b Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 3 irreducible representations Representation 1 1 modes -A_1 D_1 S_1 To be done Representation 2 1 modes -B_1 D_3 S_3 To be done Representation 3 1 modes -B_2 D_4 S_4 To be done Alpha used in Ewald sum = 0.7000 PHONON : 5.81s CPU 6.06s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 6.6 secs av.it.: 4.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.647E-03 iter # 2 total cpu time : 7.0 secs av.it.: 5.0 thresh= 0.254E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.220E-02 iter # 3 total cpu time : 7.4 secs av.it.: 4.1 thresh= 0.469E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.454E-07 iter # 4 total cpu time : 8.0 secs av.it.: 6.1 thresh= 0.213E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.164E-08 iter # 5 total cpu time : 8.4 secs av.it.: 5.4 thresh= 0.405E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.739E-10 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 9.1 secs av.it.: 3.6 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.574E-05 iter # 2 total cpu time : 9.6 secs av.it.: 5.5 thresh= 0.240E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.391E-06 iter # 3 total cpu time : 10.1 secs av.it.: 5.4 thresh= 0.625E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.302E-08 iter # 4 total cpu time : 10.5 secs av.it.: 5.2 thresh= 0.549E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.115E-11 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 11.2 secs av.it.: 3.3 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.202E-06 iter # 2 total cpu time : 11.7 secs av.it.: 5.4 thresh= 0.450E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.146E-07 iter # 3 total cpu time : 12.2 secs av.it.: 5.0 thresh= 0.121E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.215E-09 iter # 4 total cpu time : 12.7 secs av.it.: 5.1 thresh= 0.147E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.147E-12 End of self-consistent calculation Convergence has been achieved Number of q in the star = 12 List of q in the star: 1 0.500000000 0.000000000 0.500000000 2 -0.500000000 -0.500000000 0.000000000 3 -0.500000000 0.500000000 0.000000000 4 -0.500000000 0.000000000 -0.500000000 5 -0.500000000 0.000000000 0.500000000 6 0.500000000 0.000000000 -0.500000000 7 0.000000000 0.500000000 0.500000000 8 0.000000000 0.500000000 -0.500000000 9 0.000000000 -0.500000000 -0.500000000 10 0.500000000 0.500000000 0.000000000 11 0.500000000 -0.500000000 0.000000000 12 0.000000000 -0.500000000 0.500000000 Diagonalizing the dynamical matrix q = ( 0.500000000 0.000000000 0.500000000 ) ************************************************************************** omega( 1) = 4.869330 [THz] = 162.423372 [cm-1] omega( 2) = 6.532254 [THz] = 217.892547 [cm-1] omega( 3) = 8.528839 [THz] = 284.491443 [cm-1] ************************************************************************** Mode symmetry, C_2v (mm2) point group: omega( 1 - 1) = 162.4 [cm-1] --> B_1 D_3 S_3 omega( 2 - 2) = 217.9 [cm-1] --> B_2 D_4 S_4 omega( 3 - 3) = 284.5 [cm-1] --> A_1 D_1 S_1 ************************************************************************** electron-phonon interaction ... Gaussian Broadening: 0.005 Ry, ngauss= 0 DOS = 1.338727 states/spin/Ry/Unit Cell at Ef= 8.321708 eV lambda( 1)= 0.0232 gamma= 0.70 GHz lambda( 2)= 0.0561 gamma= 3.06 GHz lambda( 3)= 1.3190 gamma= 122.65 GHz Gaussian Broadening: 0.010 Ry, ngauss= 0 DOS = 1.881758 states/spin/Ry/Unit Cell at Ef= 8.327073 eV lambda( 1)= 0.0650 gamma= 2.77 GHz lambda( 2)= 0.0805 gamma= 6.17 GHz lambda( 3)= 0.8785 gamma= 114.83 GHz Gaussian Broadening: 0.015 Ry, ngauss= 0 DOS = 2.123245 states/spin/Ry/Unit Cell at Ef= 8.328546 eV lambda( 1)= 0.0533 gamma= 2.56 GHz lambda( 2)= 0.1115 gamma= 9.65 GHz lambda( 3)= 0.5473 gamma= 80.72 GHz Gaussian Broadening: 0.020 Ry, ngauss= 0 DOS = 2.249757 states/spin/Ry/Unit Cell at Ef= 8.324245 eV lambda( 1)= 0.0428 gamma= 2.18 GHz lambda( 2)= 0.1247 gamma= 11.43 GHz lambda( 3)= 0.3880 gamma= 60.64 GHz Gaussian Broadening: 0.025 Ry, ngauss= 0 DOS = 2.329820 states/spin/Ry/Unit Cell at Ef= 8.317788 eV lambda( 1)= 0.0367 gamma= 1.94 GHz lambda( 2)= 0.1238 gamma= 11.75 GHz lambda( 3)= 0.3071 gamma= 49.70 GHz Gaussian Broadening: 0.030 Ry, ngauss= 0 DOS = 2.396042 states/spin/Ry/Unit Cell at Ef= 8.311222 eV lambda( 1)= 0.0340 gamma= 1.85 GHz lambda( 2)= 0.1224 gamma= 11.95 GHz lambda( 3)= 0.2651 gamma= 44.13 GHz Gaussian Broadening: 0.035 Ry, ngauss= 0 DOS = 2.455235 states/spin/Ry/Unit Cell at Ef= 8.305187 eV lambda( 1)= 0.0332 gamma= 1.85 GHz lambda( 2)= 0.1230 gamma= 12.31 GHz lambda( 3)= 0.2431 gamma= 41.47 GHz Gaussian Broadening: 0.040 Ry, ngauss= 0 DOS = 2.507879 states/spin/Ry/Unit Cell at Ef= 8.299881 eV lambda( 1)= 0.0333 gamma= 1.89 GHz lambda( 2)= 0.1245 gamma= 12.73 GHz lambda( 3)= 0.2310 gamma= 40.24 GHz Gaussian Broadening: 0.045 Ry, ngauss= 0 DOS = 2.552970 states/spin/Ry/Unit Cell at Ef= 8.295336 eV lambda( 1)= 0.0338 gamma= 1.95 GHz lambda( 2)= 0.1261 gamma= 13.12 GHz lambda( 3)= 0.2236 gamma= 39.65 GHz Gaussian Broadening: 0.050 Ry, ngauss= 0 DOS = 2.589584 states/spin/Ry/Unit Cell at Ef= 8.291478 eV lambda( 1)= 0.0344 gamma= 2.02 GHz lambda( 2)= 0.1273 gamma= 13.44 GHz lambda( 3)= 0.2184 gamma= 39.28 GHz Number of q in the star = 12 List of q in the star: 1 0.500000000 0.000000000 0.500000000 2 -0.500000000 -0.500000000 0.000000000 3 -0.500000000 0.500000000 0.000000000 4 -0.500000000 0.000000000 -0.500000000 5 -0.500000000 0.000000000 0.500000000 6 0.500000000 0.000000000 -0.500000000 7 0.000000000 0.500000000 0.500000000 8 0.000000000 0.500000000 -0.500000000 9 0.000000000 -0.500000000 -0.500000000 10 0.500000000 0.500000000 0.000000000 11 0.500000000 -0.500000000 0.000000000 12 0.000000000 -0.500000000 0.500000000 init_run : 0.03s CPU 0.03s WALL ( 1 calls) electrons : 4.42s CPU 4.58s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 4.41s CPU 4.56s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 2 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.15s WALL ( 3772 calls) cegterg : 3.85s CPU 3.93s WALL ( 328 calls) Called by *egterg: h_psi : 2.93s CPU 3.05s WALL ( 4050 calls) g_psi : 0.09s CPU 0.10s WALL ( 3394 calls) cdiaghg : 0.94s CPU 0.91s WALL ( 3722 calls) Called by h_psi: add_vuspsi : 0.10s CPU 0.12s WALL ( 15912 calls) General routines calbec : 0.25s CPU 0.27s WALL ( 31382 calls) fft : 0.01s CPU 0.01s WALL ( 46 calls) ffts : 0.04s CPU 0.04s WALL ( 501 calls) fftw : 6.94s CPU 6.97s WALL ( 104292 calls) davcio : 0.06s CPU 0.19s WALL ( 13017 calls) Parallel routines PHONON : 15.32s CPU 15.96s WALL INITIALIZATION: phq_setup : 0.01s CPU 0.01s WALL ( 1 calls) phq_init : 0.05s CPU 0.07s WALL ( 1 calls) phq_init : 0.05s CPU 0.07s WALL ( 1 calls) init_vloc : 0.00s CPU 0.00s WALL ( 2 calls) init_us_1 : 0.01s CPU 0.01s WALL ( 2 calls) DYNAMICAL MATRIX: dynmat0 : 0.03s CPU 0.03s WALL ( 1 calls) phqscf : 6.43s CPU 6.80s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 6.43s CPU 6.80s WALL ( 1 calls) solve_linter : 6.35s CPU 6.72s WALL ( 3 calls) drhodv : 0.06s CPU 0.07s WALL ( 3 calls) dynmat0 : 0.03s CPU 0.03s WALL ( 1 calls) dynmat_us : 0.03s CPU 0.03s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmat_us : 0.03s CPU 0.03s WALL ( 1 calls) phqscf : 6.43s CPU 6.80s WALL ( 1 calls) solve_linter : 6.35s CPU 6.72s WALL ( 3 calls) solve_linter : 6.35s CPU 6.72s WALL ( 3 calls) dvqpsi_us : 0.53s CPU 0.54s WALL ( 492 calls) ortho : 0.05s CPU 0.05s WALL ( 2132 calls) cgsolve : 3.88s CPU 4.08s WALL ( 2132 calls) incdrhoscf : 0.64s CPU 0.67s WALL ( 2132 calls) vpsifft : 0.48s CPU 0.49s WALL ( 1640 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 13 calls) mix_pot : 0.01s CPU 0.01s WALL ( 13 calls) psymdvscf : 0.01s CPU 0.01s WALL ( 13 calls) dvqpsi_us : 0.53s CPU 0.54s WALL ( 492 calls) dvqpsi_us_on : 0.02s CPU 0.02s WALL ( 492 calls) cgsolve : 3.88s CPU 4.08s WALL ( 2132 calls) ch_psi : 3.80s CPU 3.98s WALL ( 11862 calls) ch_psi : 3.80s CPU 3.98s WALL ( 11862 calls) h_psiq : 3.53s CPU 3.64s WALL ( 11862 calls) last : 0.21s CPU 0.24s WALL ( 11862 calls) h_psiq : 3.53s CPU 3.64s WALL ( 11862 calls) firstfft : 1.54s CPU 1.55s WALL ( 20216 calls) secondfft : 1.47s CPU 1.46s WALL ( 20216 calls) add_vuspsi : 0.10s CPU 0.12s WALL ( 15912 calls) incdrhoscf : 0.64s CPU 0.67s WALL ( 2132 calls) General routines calbec : 0.25s CPU 0.27s WALL ( 31382 calls) fft : 0.01s CPU 0.01s WALL ( 46 calls) ffts : 0.04s CPU 0.04s WALL ( 501 calls) fftw : 6.94s CPU 6.97s WALL ( 104292 calls) davcio : 0.06s CPU 0.19s WALL ( 13017 calls) write_rec : 0.06s CPU 0.07s WALL ( 16 calls) PHonon/examples/GRID_example/reference_2/al.elph.out.40000644000700200004540000012001012053145632021724 0ustar marsamoscm Program PHONON v.> 4.2 starts on 25Oct2010 at 18:42:27 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 15 npp = 15 ncplane = 225 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 15 121 869 15 121 869 43 181 Dynamical matrices for ( 4, 4, 4,) uniform grid of q-points ( 8q-points): N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.0000000 0.5000000 0.0000000 Planes per process (thick) : nr3 = 15 npp = 15 ncplane = 225 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 15 121 869 15 121 869 55 259 bravais-lattice index = 2 lattice parameter (a_0) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 3.00 number of Kohn-Sham states= 6 kinetic-energy cutoff = 15.0000 Ry charge density cutoff = 60.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) EXX-fraction = 0.00 celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF MD5 check sum: c34c8b369e81ee50c191f4345b5f621b Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) 48 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 200 Methfessel-Paxton smearing, width (Ry)= 0.0500 Number of k-points >= 100: set verbosity='high' to print them. G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 113, 6) NL pseudopotentials 0.01 Mb ( 113, 4) Each V/rho on FFT grid 0.05 Mb ( 3375) Each G-vector array 0.01 Mb ( 869) G-vector shells 0.00 Mb ( 31) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 113, 24) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.00 Mb ( 4, 6) The potential is recalculated from file : /home/dalcorso/tmp/_ph0al_q4/al.save/charge-density.dat Starting wfc are 9 atomic wfcs total cpu time spent up to now is 0.03 secs per-process dynamical memory: 3.0 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 3.33E-10, avg # of iterations = 10.1 total cpu time spent up to now is 2.75 secs End of band structure calculation k = 0.0000 0.0000 0.0000 band energies (ev): -3.1903 21.1794 21.1794 21.1794 22.5563 22.5563 k = 0.0000 0.5000 0.0000 band energies (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k =-0.1250 0.1250-0.1250 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k =-0.1250 0.6250-0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.2500 0.2500-0.2500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k =-0.2500 0.7500-0.2500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.3750 0.3750-0.3750 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k =-0.3750 0.8750-0.3750 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.5000-0.5000 0.5000 band energies (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k = 0.5000 0.0000 0.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.0000 0.2500 0.0000 band energies (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.0000 0.7500 0.0000 band energies (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k =-0.1250 0.3750-0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.1250 0.8750-0.1250 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.2500 0.5000-0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k =-0.2500 1.0000-0.2500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.6250-0.3750 0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.6250 0.1250 0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.5000-0.2500 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.5000 0.2500 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.3750-0.1250 0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.3750 0.3750 0.3750 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.2500 0.0000 0.2500 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.2500 0.5000 0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.0000 0.5000 0.0000 band energies (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.0000 1.0000 0.0000 band energies (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k =-0.1250 0.6250-0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.1250 1.1250-0.1250 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.7500-0.2500 0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.7500 0.2500 0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.6250-0.1250 0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.6250 0.3750 0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.5000 0.0000 0.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.5000 0.5000 0.5000 band energies (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k = 0.0000 0.7500 0.0000 band energies (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k = 0.0000 1.2500 0.0000 band energies (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k = 0.8750-0.1250 0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.8750 0.3750 0.8750 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.7500 0.0000 0.7500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.7500 0.5000 0.7500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.0000-1.0000 0.0000 band energies (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k = 0.0000-0.5000 0.0000 band energies (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k =-0.2500 0.5000 0.0000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.2500 1.0000 0.0000 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k = 0.6250-0.3750 0.8750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.6250 0.1250 0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.5000-0.2500 0.7500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.5000 0.2500 0.7500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.7500-0.2500 1.0000 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.7500 0.2500 1.0000 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.6250-0.1250 0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.6250 0.3750 0.8750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.5000 0.0000 0.7500 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.5000 0.5000 0.7500 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.2500-1.0000 0.0000 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.2500-0.5000 0.0000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.5000-1.0000 0.0000 band energies (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k =-0.5000-0.5000 0.0000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.1250-0.1250 0.1250 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.1250 0.3750 0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.2500-0.2500 0.2500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 0.2500 0.2500 0.2500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 0.3750-0.3750 0.3750 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.3750 0.1250 0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.0000-0.2500 0.0000 band energies (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.0000 0.2500 0.0000 band energies (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.2500 0.0000 0.0000 band energies (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.2500 0.5000 0.0000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.1250-0.3750 0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.1250 0.1250 0.1250 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.3750-0.1250-0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.3750 0.3750-0.1250 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.3750 0.1250 0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.3750 0.6250 0.1250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.2500-0.5000 0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.2500 0.0000 0.2500 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.5000-0.2500-0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.5000 0.2500-0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.5000 0.2500 0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.5000 0.7500 0.2500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.6250 0.3750-0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.6250 0.8750-0.6250 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.3750 0.6250 0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.3750 1.1250 0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.3750-0.6250-0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.3750-0.1250-0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.5000 0.2500-0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.5000 0.7500-0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.2500 0.5000 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.2500 1.0000 0.5000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.2500-0.5000-0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.2500 0.0000-0.5000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.3750 0.1250-0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.3750 0.6250-0.3750 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.1250 0.3750 0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.1250 0.8750 0.3750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.1250-0.3750-0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.1250 0.1250-0.3750 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.0000 0.2500 0.2500 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.0000 0.7500 0.2500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.0000-0.2500-0.2500 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.0000 0.2500-0.2500 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.0000-0.5000 0.0000 band energies (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.0000 0.0000 0.0000 band energies (ev): -3.1903 21.1794 21.1794 21.1794 22.5563 22.5563 k = 0.5000 0.0000 0.0000 band energies (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.5000 0.5000 0.0000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.1250-0.6250 0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.1250-0.1250 0.1250 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.6250-0.1250-0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.6250 0.3750-0.1250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.6250 0.1250 0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.6250 0.6250 0.1250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.7500 0.2500-0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.7500 0.7500-0.7500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k =-0.2500 0.7500 0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.2500 1.2500 0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.2500-0.7500-0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.2500-0.2500-0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.6250 0.1250-0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.6250 0.6250-0.6250 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k =-0.1250 0.6250 0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.1250 1.1250 0.6250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.1250-0.6250-0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.1250-0.1250-0.6250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.0000 0.5000 0.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.0000 1.0000 0.5000 band energies (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k = 0.0000-0.5000-0.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.0000 0.0000-0.5000 band energies (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.0000-0.7500 0.0000 band energies (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k = 0.0000-0.2500 0.0000 band energies (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.7500 0.0000 0.0000 band energies (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k = 0.7500 0.5000 0.0000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.8750 0.1250-0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.8750 0.6250-0.8750 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.1250 0.8750 0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.1250 1.3750 0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.1250-0.8750-0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.1250-0.3750-0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.0000 0.7500 0.7500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.0000 1.2500 0.7500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.0000-0.7500-0.7500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.0000-0.2500-0.7500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-1.0000 0.0000 0.0000 band energies (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k =-1.0000 0.5000 0.0000 band energies (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k = 0.2500-0.5000 0.0000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.2500 0.0000 0.0000 band energies (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.5000 0.0000-0.2500 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.5000 0.5000-0.2500 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.5000-0.2500 0.0000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.5000 0.2500 0.0000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.0000 0.2500-0.5000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.0000 0.7500-0.5000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.6250 0.3750-0.8750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.6250 0.8750-0.8750 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.3750 0.8750 0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.3750 1.3750 0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.3750-0.8750-0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.3750-0.3750-0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.3750 0.6250-0.8750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.3750 1.1250-0.8750 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.8750-0.6250 0.3750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.8750-0.1250 0.3750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.5000 0.2500-0.7500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.5000 0.7500-0.7500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k =-0.2500 0.5000-0.7500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.2500 1.0000-0.7500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.7500 0.2500-1.0000 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.7500 0.7500-1.0000 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k =-0.2500 1.0000 0.7500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.2500 1.5000 0.7500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.2500 0.7500-1.0000 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.2500 1.2500-1.0000 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 1.0000-0.7500 0.2500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 1.0000-0.2500 0.2500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k =-0.6250 0.1250-0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.6250 0.6250-0.8750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.1250 0.8750 0.6250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.1250 1.3750 0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.1250-0.8750-0.6250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.1250-0.3750-0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.1250 0.6250-0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.1250 1.1250-0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.8750-0.6250 0.1250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.8750-0.1250 0.1250 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.0000 0.7500 0.5000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.0000 1.2500 0.5000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.0000-0.7500-0.5000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.0000-0.2500-0.5000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.0000 0.5000-0.7500 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.0000 1.0000-0.7500 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k = 0.7500-0.5000 0.0000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.7500 0.0000 0.0000 band energies (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k =-1.0000 0.0000-0.2500 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-1.0000 0.5000-0.2500 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-1.0000-0.2500 0.0000 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-1.0000 0.2500 0.0000 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k = 0.0000 0.2500 1.0000 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k = 0.0000 0.7500 1.0000 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-1.0000-0.5000 0.0000 band energies (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k =-1.0000 0.0000 0.0000 band energies (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 the Fermi energy is 8.1818 ev Writing output data file al.save bravais-lattice index = 2 lattice parameter (a_0) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 15.0000 Ry charge density cut-off = 60.0000 Ry convergence threshold = 1.0E-10 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) EXX-fraction = 0.00 celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.0000000 0.5000000 0.0000000 ) 8 Sym.Ops. (no q -> -q+G ) G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 200 Methfessel-Paxton smearing, width (Ry)= 0.0500 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF MD5 check sum: c34c8b369e81ee50c191f4345b5f621b Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 2 irreducible representations Representation 1 1 modes -A_1 G_1 D_1 To be done Representation 2 2 modes -E G_5 D_5 To be done Alpha used in Ewald sum = 0.7000 PHONON : 3.81s CPU 3.95s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 4.3 secs av.it.: 4.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.885E-02 iter # 2 total cpu time : 4.5 secs av.it.: 4.6 thresh= 0.941E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.195E+00 iter # 3 total cpu time : 4.8 secs av.it.: 4.4 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.554E-07 iter # 4 total cpu time : 5.1 secs av.it.: 5.8 thresh= 0.235E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.119E-08 iter # 5 total cpu time : 5.3 secs av.it.: 5.0 thresh= 0.344E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.538E-12 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 6.0 secs av.it.: 3.5 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.101E-06 iter # 2 total cpu time : 6.7 secs av.it.: 6.2 thresh= 0.318E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.353E-08 iter # 3 total cpu time : 7.2 secs av.it.: 5.5 thresh= 0.594E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.200E-09 iter # 4 total cpu time : 7.8 secs av.it.: 5.3 thresh= 0.141E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.190E-13 End of self-consistent calculation Convergence has been achieved Number of q in the star = 6 List of q in the star: 1 0.000000000 0.500000000 0.000000000 2 0.000000000 -0.500000000 0.000000000 3 0.500000000 0.000000000 0.000000000 4 -0.500000000 0.000000000 0.000000000 5 0.000000000 0.000000000 0.500000000 6 0.000000000 0.000000000 -0.500000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.500000000 0.000000000 ) ************************************************************************** omega( 1) = 4.263985 [THz] = 142.231230 [cm-1] omega( 2) = 4.263985 [THz] = 142.231230 [cm-1] omega( 3) = 6.793209 [THz] = 226.597045 [cm-1] ************************************************************************** Mode symmetry, C_4v (4mm) point group: omega( 1 - 2) = 142.2 [cm-1] --> E G_5 D_5 omega( 3 - 3) = 226.6 [cm-1] --> A_1 G_1 D_1 ************************************************************************** electron-phonon interaction ... Gaussian Broadening: 0.005 Ry, ngauss= 0 DOS = 1.338727 states/spin/Ry/Unit Cell at Ef= 8.321708 eV lambda( 1)= 0.0004 gamma= 0.01 GHz lambda( 2)= 0.0003 gamma= 0.01 GHz lambda( 3)= 0.0020 gamma= 0.12 GHz Gaussian Broadening: 0.010 Ry, ngauss= 0 DOS = 1.881758 states/spin/Ry/Unit Cell at Ef= 8.327073 eV lambda( 1)= 0.0597 gamma= 1.95 GHz lambda( 2)= 0.0533 gamma= 1.74 GHz lambda( 3)= 0.0619 gamma= 5.13 GHz Gaussian Broadening: 0.015 Ry, ngauss= 0 DOS = 2.123245 states/spin/Ry/Unit Cell at Ef= 8.328546 eV lambda( 1)= 0.1030 gamma= 3.80 GHz lambda( 2)= 0.0932 gamma= 3.44 GHz lambda( 3)= 0.0914 gamma= 8.56 GHz Gaussian Broadening: 0.020 Ry, ngauss= 0 DOS = 2.249757 states/spin/Ry/Unit Cell at Ef= 8.324245 eV lambda( 1)= 0.1112 gamma= 4.34 GHz lambda( 2)= 0.1015 gamma= 3.97 GHz lambda( 3)= 0.1130 gamma= 11.20 GHz Gaussian Broadening: 0.025 Ry, ngauss= 0 DOS = 2.329820 states/spin/Ry/Unit Cell at Ef= 8.317788 eV lambda( 1)= 0.1145 gamma= 4.63 GHz lambda( 2)= 0.1056 gamma= 4.27 GHz lambda( 3)= 0.1442 gamma= 14.80 GHz Gaussian Broadening: 0.030 Ry, ngauss= 0 DOS = 2.396042 states/spin/Ry/Unit Cell at Ef= 8.311222 eV lambda( 1)= 0.1195 gamma= 4.97 GHz lambda( 2)= 0.1116 gamma= 4.64 GHz lambda( 3)= 0.1751 gamma= 18.49 GHz Gaussian Broadening: 0.035 Ry, ngauss= 0 DOS = 2.455235 states/spin/Ry/Unit Cell at Ef= 8.305187 eV lambda( 1)= 0.1260 gamma= 5.37 GHz lambda( 2)= 0.1191 gamma= 5.08 GHz lambda( 3)= 0.2002 gamma= 21.66 GHz Gaussian Broadening: 0.040 Ry, ngauss= 0 DOS = 2.507879 states/spin/Ry/Unit Cell at Ef= 8.299881 eV lambda( 1)= 0.1327 gamma= 5.78 GHz lambda( 2)= 0.1269 gamma= 5.52 GHz lambda( 3)= 0.2196 gamma= 24.26 GHz Gaussian Broadening: 0.045 Ry, ngauss= 0 DOS = 2.552970 states/spin/Ry/Unit Cell at Ef= 8.295336 eV lambda( 1)= 0.1388 gamma= 6.15 GHz lambda( 2)= 0.1341 gamma= 5.94 GHz lambda( 3)= 0.2345 gamma= 26.38 GHz Gaussian Broadening: 0.050 Ry, ngauss= 0 DOS = 2.589584 states/spin/Ry/Unit Cell at Ef= 8.291478 eV lambda( 1)= 0.1439 gamma= 6.47 GHz lambda( 2)= 0.1401 gamma= 6.30 GHz lambda( 3)= 0.2459 gamma= 28.06 GHz Number of q in the star = 6 List of q in the star: 1 0.000000000 0.500000000 0.000000000 2 0.000000000 -0.500000000 0.000000000 3 0.500000000 0.000000000 0.000000000 4 -0.500000000 0.000000000 0.000000000 5 0.000000000 0.000000000 0.500000000 6 0.000000000 0.000000000 -0.500000000 init_run : 0.02s CPU 0.03s WALL ( 1 calls) electrons : 2.65s CPU 2.73s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 2.64s CPU 2.72s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 2 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.07s WALL ( 1700 calls) cegterg : 2.30s CPU 2.34s WALL ( 200 calls) Called by *egterg: h_psi : 1.76s CPU 1.81s WALL ( 2424 calls) g_psi : 0.05s CPU 0.06s WALL ( 2024 calls) cdiaghg : 0.56s CPU 0.55s WALL ( 2224 calls) Called by h_psi: add_vuspsi : 0.07s CPU 0.07s WALL ( 9734 calls) General routines calbec : 0.15s CPU 0.17s WALL ( 19244 calls) fft : 0.00s CPU 0.01s WALL ( 46 calls) ffts : 0.02s CPU 0.03s WALL ( 306 calls) fftw : 4.12s CPU 4.16s WALL ( 63420 calls) davcio : 0.03s CPU 0.10s WALL ( 6945 calls) Parallel routines PHONON : 10.71s CPU 11.11s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.01s WALL ( 1 calls) phq_init : 0.03s CPU 0.04s WALL ( 1 calls) phq_init : 0.03s CPU 0.04s WALL ( 1 calls) init_vloc : 0.00s CPU 0.00s WALL ( 2 calls) init_us_1 : 0.01s CPU 0.01s WALL ( 2 calls) DYNAMICAL MATRIX: dynmat0 : 0.02s CPU 0.02s WALL ( 1 calls) phqscf : 3.81s CPU 4.06s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 3.81s CPU 4.06s WALL ( 1 calls) solve_linter : 3.77s CPU 4.01s WALL ( 2 calls) drhodv : 0.04s CPU 0.04s WALL ( 2 calls) dynmat0 : 0.02s CPU 0.02s WALL ( 1 calls) dynmat_us : 0.02s CPU 0.02s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmat_us : 0.02s CPU 0.02s WALL ( 1 calls) phqscf : 3.81s CPU 4.06s WALL ( 1 calls) solve_linter : 3.77s CPU 4.01s WALL ( 2 calls) solve_linter : 3.77s CPU 4.01s WALL ( 2 calls) dvqpsi_us : 0.31s CPU 0.32s WALL ( 300 calls) ortho : 0.03s CPU 0.03s WALL ( 1300 calls) cgsolve : 2.33s CPU 2.48s WALL ( 1300 calls) incdrhoscf : 0.38s CPU 0.39s WALL ( 1300 calls) vpsifft : 0.29s CPU 0.29s WALL ( 1000 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 13 calls) mix_pot : 0.00s CPU 0.01s WALL ( 9 calls) psymdvscf : 0.02s CPU 0.01s WALL ( 9 calls) dvqpsi_us : 0.31s CPU 0.32s WALL ( 300 calls) dvqpsi_us_on : 0.00s CPU 0.01s WALL ( 300 calls) cgsolve : 2.33s CPU 2.48s WALL ( 1300 calls) ch_psi : 2.28s CPU 2.41s WALL ( 7310 calls) ch_psi : 2.28s CPU 2.41s WALL ( 7310 calls) h_psiq : 2.10s CPU 2.20s WALL ( 7310 calls) last : 0.11s CPU 0.15s WALL ( 7310 calls) h_psiq : 2.10s CPU 2.20s WALL ( 7310 calls) firstfft : 0.90s CPU 0.94s WALL ( 12429 calls) secondfft : 0.88s CPU 0.88s WALL ( 12429 calls) add_vuspsi : 0.07s CPU 0.07s WALL ( 9734 calls) incdrhoscf : 0.38s CPU 0.39s WALL ( 1300 calls) General routines calbec : 0.15s CPU 0.17s WALL ( 19244 calls) fft : 0.00s CPU 0.01s WALL ( 46 calls) ffts : 0.02s CPU 0.03s WALL ( 306 calls) fftw : 4.12s CPU 4.16s WALL ( 63420 calls) davcio : 0.03s CPU 0.10s WALL ( 6945 calls) write_rec : 0.03s CPU 0.04s WALL ( 11 calls) PHonon/examples/GRID_example/reference_2/al.elph.out.50000644000700200004540000025440412053145632021744 0ustar marsamoscm Program PHONON v.> 4.2 starts on 25Oct2010 at 18:42:38 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 15 npp = 15 ncplane = 225 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 15 121 869 15 121 869 43 181 Dynamical matrices for ( 4, 4, 4,) uniform grid of q-points ( 8q-points): N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.7500000 -0.2500000 0.7500000 Planes per process (thick) : nr3 = 15 npp = 15 ncplane = 225 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 15 121 869 15 121 869 61 339 bravais-lattice index = 2 lattice parameter (a_0) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 3.00 number of Kohn-Sham states= 6 kinetic-energy cutoff = 15.0000 Ry charge density cutoff = 60.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) EXX-fraction = 0.00 celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF MD5 check sum: c34c8b369e81ee50c191f4345b5f621b Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) 48 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 576 Methfessel-Paxton smearing, width (Ry)= 0.0500 Number of k-points >= 100: set verbosity='high' to print them. G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 113, 6) NL pseudopotentials 0.01 Mb ( 113, 4) Each V/rho on FFT grid 0.05 Mb ( 3375) Each G-vector array 0.01 Mb ( 869) G-vector shells 0.00 Mb ( 31) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 113, 24) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.00 Mb ( 4, 6) The potential is recalculated from file : /home/dalcorso/tmp/_ph0al_q5/al.save/charge-density.dat Starting wfc are 9 atomic wfcs total cpu time spent up to now is 0.04 secs per-process dynamical memory: 3.1 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 3.33E-10, avg # of iterations = 10.6 total cpu time spent up to now is 8.18 secs End of band structure calculation k = 0.0000 0.0000 0.0000 band energies (ev): -3.1903 21.1794 21.1794 21.1794 22.5563 22.5563 k = 0.7500-0.2500 0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.1250 0.1250-0.1250 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.6250-0.1250 0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.2500 0.2500-0.2500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 0.5000 0.0000 0.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k =-0.3750 0.3750-0.3750 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.3750 0.1250 0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.5000-0.5000 0.5000 band energies (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k = 1.2500-0.7500 1.2500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 0.0000 0.2500 0.0000 band energies (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.7500 0.0000 0.7500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k =-0.1250 0.3750-0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.6250 0.1250 0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.2500 0.5000-0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.5000 0.2500 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.6250-0.3750 0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 1.3750-0.6250 1.3750 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.5000-0.2500 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 1.2500-0.5000 1.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.3750-0.1250 0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 1.1250-0.3750 1.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.2500 0.0000 0.2500 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 1.0000-0.2500 1.0000 band energies (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k = 0.0000 0.5000 0.0000 band energies (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.7500 0.2500 0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.1250 0.6250-0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.6250 0.3750 0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.7500-0.2500 0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 1.5000-0.5000 1.5000 band energies (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k = 0.6250-0.1250 0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 1.3750-0.3750 1.3750 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.5000 0.0000 0.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 1.2500-0.2500 1.2500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.0000 0.7500 0.0000 band energies (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k = 0.7500 0.5000 0.7500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.8750-0.1250 0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 1.6250-0.3750 1.6250 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.7500 0.0000 0.7500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 1.5000-0.2500 1.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.0000-1.0000 0.0000 band energies (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k = 0.7500-1.2500 0.7500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k =-0.2500 0.5000 0.0000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.5000 0.2500 0.7500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.6250-0.3750 0.8750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 1.3750-0.6250 1.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.5000-0.2500 0.7500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 1.2500-0.5000 1.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.7500-0.2500 1.0000 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 1.5000-0.5000 1.7500 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.6250-0.1250 0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 1.3750-0.3750 1.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.5000 0.0000 0.7500 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 1.2500-0.2500 1.5000 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.2500-1.0000 0.0000 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k = 0.5000-1.2500 0.7500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k =-0.5000-1.0000 0.0000 band energies (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k = 0.2500-1.2500 0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.1250 0.1250 0.1250 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.6250-0.1250 0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.1250-0.1250 0.1250 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.6250-0.3750 0.8750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.1250 0.1250 0.1250 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.8750-0.1250 0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.1250-0.1250 0.1250 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.8750-0.3750 0.8750 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.1250-0.1250-0.1250 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.6250-0.3750 0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.2500 0.2500 0.2500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 0.5000 0.0000 1.0000 band energies (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k =-0.2500-0.2500 0.2500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 0.5000-0.5000 1.0000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.2500 0.2500 0.2500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 1.0000 0.0000 1.0000 band energies (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k = 0.2500-0.2500 0.2500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 1.0000-0.5000 1.0000 band energies (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k =-0.2500-0.2500-0.2500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 0.5000-0.5000 0.5000 band energies (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k =-0.3750 0.3750 0.3750 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.3750 0.1250 1.1250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.3750-0.3750 0.3750 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.3750-0.6250 1.1250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.3750 0.3750 0.3750 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 1.1250 0.1250 1.1250 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.3750-0.3750 0.3750 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 1.1250-0.6250 1.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.3750-0.3750-0.3750 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.3750-0.6250 0.3750 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.5000-0.5000-0.5000 band energies (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k = 1.2500-0.7500 0.2500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.5000-0.5000-0.5000 band energies (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k = 0.2500-0.7500 0.2500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.0000-0.2500 0.0000 band energies (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.7500-0.5000 0.7500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.0000 0.0000-0.2500 band energies (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.7500-0.2500 0.5000 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.0000 0.0000 0.2500 band energies (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.7500-0.2500 1.0000 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.1250 0.3750 0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.6250 0.1250 0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.1250-0.3750 0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.6250-0.6250 0.8750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.1250 0.1250-0.3750 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.8750-0.1250 0.3750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.1250 0.1250 0.3750 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.8750-0.1250 1.1250 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.1250-0.1250-0.3750 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.8750-0.3750 0.3750 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.1250-0.1250 0.3750 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.8750-0.3750 1.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.1250-0.3750 0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.8750-0.6250 0.8750 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.1250 0.3750 0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.8750 0.1250 0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.1250-0.3750-0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.6250-0.6250 0.6250 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.3750-0.1250-0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 1.1250-0.3750 0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.1250 0.1250-0.3750 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.6250-0.1250 0.3750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.3750-0.1250-0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.3750-0.3750 0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.3750 0.1250-0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 1.1250-0.1250 0.6250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.2500 0.5000 0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.5000 0.2500 1.0000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.2500-0.5000 0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.5000-0.7500 1.0000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.2500 0.2500-0.5000 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 1.0000 0.0000 0.2500 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k = 0.2500 0.2500 0.5000 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 1.0000 0.0000 1.2500 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k = 0.2500-0.2500-0.5000 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 1.0000-0.5000 0.2500 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.2500-0.2500 0.5000 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 1.0000-0.5000 1.2500 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.2500-0.5000 0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 1.0000-0.7500 1.0000 band energies (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.2500 0.5000 0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 1.0000 0.2500 1.0000 band energies (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k =-0.2500-0.5000-0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.5000-0.7500 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.5000-0.2500-0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 1.2500-0.5000 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.2500 0.2500-0.5000 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.5000 0.0000 0.2500 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.5000-0.2500-0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.2500-0.5000 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.5000 0.2500-0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 1.2500 0.0000 0.5000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.6250-0.3750-0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 1.3750-0.6250 0.1250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.6250 0.3750-0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 1.3750 0.1250 0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.6250-0.6250 0.3750 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.1250-0.8750 1.1250 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.6250-0.6250-0.3750 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.1250-0.8750 0.3750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.6250 0.6250 0.3750 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.1250 0.3750 1.1250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.6250 0.6250-0.3750 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.1250 0.3750 0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.6250 0.3750-0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.1250 0.1250 0.1250 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k =-0.6250-0.3750-0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.1250-0.6250 0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.6250 0.3750 0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 1.3750 0.1250 1.3750 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.3750 0.6250 0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.3750 0.3750 1.3750 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.6250-0.6250 0.3750 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 1.3750-0.8750 1.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.3750 0.6250 0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 1.1250 0.3750 1.3750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.3750-0.6250 0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.3750-0.8750 1.3750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.5000-0.2500-0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 1.2500-0.5000 0.2500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.5000 0.2500-0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 1.2500 0.0000 0.2500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.5000-0.5000 0.2500 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.2500-0.7500 1.0000 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.5000-0.5000-0.2500 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.2500-0.7500 0.5000 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.5000 0.5000 0.2500 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.2500 0.2500 1.0000 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k =-0.5000 0.5000-0.2500 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.2500 0.2500 0.5000 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k =-0.5000 0.2500-0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.2500 0.0000 0.2500 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k =-0.5000-0.2500-0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.2500-0.5000 0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.5000 0.2500 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 1.2500 0.0000 1.2500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k =-0.2500 0.5000 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.5000 0.2500 1.2500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.5000-0.5000 0.2500 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 1.2500-0.7500 1.0000 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.2500 0.5000 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 1.0000 0.2500 1.2500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.2500-0.5000 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.5000-0.7500 1.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.3750-0.1250-0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 1.1250-0.3750 0.3750 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.3750 0.1250-0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 1.1250-0.1250 0.3750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.3750-0.3750 0.1250 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.3750-0.6250 0.8750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.3750-0.3750-0.1250 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.3750-0.6250 0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.3750 0.3750 0.1250 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.3750 0.1250 0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.3750 0.3750-0.1250 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.3750 0.1250 0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.3750 0.1250-0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.3750-0.1250 0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.3750-0.1250-0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.3750-0.3750 0.3750 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.3750 0.1250 0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 1.1250-0.1250 1.1250 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.1250 0.3750 0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.6250 0.1250 1.1250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.3750-0.3750 0.1250 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 1.1250-0.6250 0.8750 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.1250 0.3750 0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.8750 0.1250 1.1250 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.1250-0.3750 0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.6250-0.6250 1.1250 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.2500 0.0000-0.2500 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 1.0000-0.2500 0.5000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.2500-0.2500 0.0000 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.5000-0.5000 0.7500 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.2500 0.2500 0.0000 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.5000 0.0000 0.7500 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.2500 0.0000-0.2500 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.5000-0.2500 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.0000 0.2500 0.2500 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.7500 0.0000 1.0000 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k = 0.2500-0.2500 0.0000 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 1.0000-0.5000 0.7500 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.0000-0.5000 0.0000 band energies (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.7500-0.7500 0.7500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 0.0000 0.0000-0.5000 band energies (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.7500-0.2500 0.2500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.0000 0.0000 0.5000 band energies (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.7500-0.2500 1.2500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.1250 0.6250 0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.6250 0.3750 0.8750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.1250-0.6250 0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.6250-0.8750 0.8750 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.1250 0.1250-0.6250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.8750-0.1250 0.1250 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.1250 0.1250 0.6250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.8750-0.1250 1.3750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.1250-0.1250-0.6250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.8750-0.3750 0.1250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.1250-0.1250 0.6250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.8750-0.3750 1.3750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.1250-0.6250 0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.8750-0.8750 0.8750 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.1250 0.6250 0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.8750 0.3750 0.8750 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.1250-0.6250-0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.6250-0.8750 0.6250 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.6250-0.1250-0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 1.3750-0.3750 0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.1250 0.1250-0.6250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.6250-0.1250 0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.6250-0.1250-0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.1250-0.3750 0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.6250 0.1250-0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 1.3750-0.1250 0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.7500-0.2500-0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 1.5000-0.5000 0.0000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.7500 0.2500-0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 1.5000 0.0000 0.0000 band energies (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k =-0.7500-0.7500 0.2500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.0000-1.0000 1.0000 band energies (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k =-0.7500-0.7500-0.2500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.0000-1.0000 0.5000 band energies (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k =-0.7500 0.7500 0.2500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.0000 0.5000 1.0000 band energies (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k =-0.7500 0.7500-0.2500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.0000 0.5000 0.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k =-0.7500 0.2500-0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.0000 0.0000 0.0000 band energies (ev): -3.1903 21.1794 21.1794 21.1794 22.5563 22.5563 k =-0.7500-0.2500-0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.0000-0.5000 0.0000 band energies (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.7500 0.2500 0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 1.5000 0.0000 1.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k =-0.2500 0.7500 0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.5000 0.5000 1.5000 band energies (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k = 0.7500-0.7500 0.2500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 1.5000-1.0000 1.0000 band energies (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.2500 0.7500 0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 1.0000 0.5000 1.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k =-0.2500-0.7500 0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.5000-1.0000 1.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.6250-0.1250-0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 1.3750-0.3750 0.1250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.6250 0.1250-0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 1.3750-0.1250 0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.6250-0.6250 0.1250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.1250-0.8750 0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.6250-0.6250-0.1250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.1250-0.8750 0.6250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.6250 0.6250 0.1250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.1250 0.3750 0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.6250 0.6250-0.1250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.1250 0.3750 0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.6250 0.1250-0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.1250-0.1250 0.1250 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k =-0.6250-0.1250-0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.1250-0.3750 0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.6250 0.1250 0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 1.3750-0.1250 1.3750 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.1250 0.6250 0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.6250 0.3750 1.3750 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.6250-0.6250 0.1250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 1.3750-0.8750 0.8750 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.1250 0.6250 0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.8750 0.3750 1.3750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.1250-0.6250 0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.6250-0.8750 1.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.5000 0.0000-0.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 1.2500-0.2500 0.2500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.5000-0.5000 0.0000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.2500-0.7500 0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.5000 0.5000 0.0000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.2500 0.2500 0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.5000 0.0000-0.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.2500-0.2500 0.2500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 0.0000 0.5000 0.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.7500 0.2500 1.2500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.5000-0.5000 0.0000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 1.2500-0.7500 0.7500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 0.0000-0.7500 0.0000 band energies (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k = 0.7500-1.0000 0.7500 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.0000 0.0000-0.7500 band energies (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k = 0.7500-0.2500 0.0000 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.0000 0.0000 0.7500 band energies (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k = 0.7500-0.2500 1.5000 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.8750-0.1250-0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 1.6250-0.3750-0.1250 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.8750 0.1250-0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 1.6250-0.1250-0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.8750-0.8750 0.1250 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.1250-1.1250 0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.8750-0.8750-0.1250 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.1250-1.1250 0.6250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.8750 0.8750 0.1250 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.1250 0.6250 0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.8750 0.8750-0.1250 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.1250 0.6250 0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.8750 0.1250-0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.1250-0.1250-0.1250 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k =-0.8750-0.1250-0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.1250-0.3750-0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.8750 0.1250 0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 1.6250-0.1250 1.6250 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.1250 0.8750 0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.6250 0.6250 1.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.8750-0.8750 0.1250 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 1.6250-1.1250 0.8750 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.1250 0.8750 0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.8750 0.6250 1.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.1250-0.8750 0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.6250-1.1250 1.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.7500 0.0000-0.7500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 1.5000-0.2500 0.0000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.7500-0.7500 0.0000 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.0000-1.0000 0.7500 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.7500 0.7500 0.0000 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.0000 0.5000 0.7500 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.7500 0.0000-0.7500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.0000-0.2500 0.0000 band energies (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.0000 0.7500 0.7500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.7500 0.5000 1.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.7500-0.7500 0.0000 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 1.5000-1.0000 0.7500 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.0000 0.0000 1.0000 band energies (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k = 0.7500-0.2500 1.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.2500-0.5000 0.0000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.5000-0.7500 0.7500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.2500 0.0000-0.5000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 1.0000-0.2500 0.2500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.2500 0.0000 0.5000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 1.0000-0.2500 1.2500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.2500-0.5000 0.0000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 1.0000-0.7500 0.7500 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.2500 0.5000 0.0000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 1.0000 0.2500 0.7500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.5000 0.0000-0.2500 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 1.2500-0.2500 0.5000 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.5000-0.2500 0.0000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 1.2500-0.5000 0.7500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.0000 0.2500-0.5000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.7500 0.0000 0.2500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.0000 0.2500 0.5000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.7500 0.0000 1.2500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.0000-0.2500-0.5000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.7500-0.5000 0.2500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.5000 0.0000-0.2500 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.2500-0.2500 0.5000 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.6250-0.3750-0.8750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 1.3750-0.6250-0.1250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.6250 0.3750-0.8750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 1.3750 0.1250-0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.6250-0.8750 0.3750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.1250-1.1250 1.1250 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.6250-0.8750-0.3750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.1250-1.1250 0.3750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.6250 0.8750 0.3750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.1250 0.6250 1.1250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.6250 0.8750-0.3750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.1250 0.6250 0.3750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.6250 0.3750-0.8750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.1250 0.1250-0.1250 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k =-0.6250 0.3750 0.8750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.1250 0.1250 1.6250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.6250-0.3750-0.8750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.1250-0.6250-0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.8750 0.3750 0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 1.6250 0.1250 1.3750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.3750 0.8750 0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.3750 0.6250 1.3750 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.3750 0.6250-0.8750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.3750 0.3750-0.1250 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.8750 0.6250-0.3750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 1.6250 0.3750 0.3750 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.8750-0.6250 0.3750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 1.6250-0.8750 1.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.8750-0.6250-0.3750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.1250-0.8750 0.3750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.8750 0.6250 0.3750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.1250 0.3750 1.1250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.3750-0.8750 0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 1.1250-1.1250 1.3750 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.3750 0.6250 0.8750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 1.1250 0.3750 1.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.3750-0.6250 0.8750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.3750-0.8750 1.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.6250-0.3750 0.8750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.1250-0.6250 1.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.6250 0.8750 0.3750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 1.3750 0.6250 1.1250 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.3750-0.6250-0.8750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 1.1250-0.8750-0.1250 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.3750-0.8750 0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.3750-1.1250 1.3750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.5000-0.2500-0.7500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 1.2500-0.5000 0.0000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.5000 0.2500-0.7500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 1.2500 0.0000 0.0000 band energies (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k =-0.5000-0.7500-0.2500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.2500-1.0000 0.5000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.5000 0.2500-0.7500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.2500 0.0000 0.0000 band energies (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k =-0.5000 0.2500 0.7500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.2500 0.0000 1.5000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.5000-0.2500-0.7500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.2500-0.5000 0.0000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.2500 0.7500 0.5000 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.5000 0.5000 1.2500 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.2500 0.5000-0.7500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.5000 0.2500 0.0000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.7500 0.5000-0.2500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 1.5000 0.2500 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.7500-0.5000-0.2500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.0000-0.7500 0.5000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.7500 0.5000 0.2500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.0000 0.2500 1.0000 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k = 0.7500 0.2500-1.0000 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 1.5000 0.0000-0.2500 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.7500-1.0000 0.2500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.0000-1.2500 1.0000 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.7500-1.0000-0.2500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.0000-1.2500 0.5000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.7500 0.2500-1.0000 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.0000 0.0000-0.2500 band energies (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k =-0.7500-0.2500-1.0000 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.0000-0.5000-0.2500 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.2500 1.0000 0.7500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.5000 0.7500 1.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.2500 0.7500-1.0000 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.5000 0.5000-0.2500 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 1.0000-0.7500 0.2500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 1.7500-1.0000 1.0000 band energies (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k =-1.0000-0.7500-0.2500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.2500-1.0000 0.5000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-1.0000 0.7500 0.2500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.2500 0.5000 1.0000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.2500-1.0000 0.7500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 1.0000-1.2500 1.5000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.6250-0.1250-0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 1.3750-0.3750-0.1250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.6250 0.1250-0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 1.3750-0.1250-0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.6250-0.8750 0.1250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.1250-1.1250 0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.6250-0.8750-0.1250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.1250-1.1250 0.6250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.6250 0.8750 0.1250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.1250 0.6250 0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.6250 0.8750-0.1250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.1250 0.6250 0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.6250 0.1250-0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.1250-0.1250-0.1250 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k =-0.6250 0.1250 0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.1250-0.1250 1.6250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.6250-0.1250-0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.1250-0.3750-0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.8750 0.1250 0.6250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 1.6250-0.1250 1.3750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.1250 0.8750 0.6250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.6250 0.6250 1.3750 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k =-0.1250 0.6250-0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.6250 0.3750-0.1250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.8750 0.6250-0.1250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 1.6250 0.3750 0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.8750-0.6250 0.1250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 1.6250-0.8750 0.8750 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.8750-0.6250-0.1250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.1250-0.8750 0.6250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.8750 0.6250 0.1250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.1250 0.3750 0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.1250-0.8750 0.6250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.8750-1.1250 1.3750 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.1250 0.6250 0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.8750 0.3750 1.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.1250-0.6250 0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.6250-0.8750 1.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.6250-0.1250 0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.1250-0.3750 1.6250 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.6250 0.8750 0.1250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 1.3750 0.6250 0.8750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.1250-0.6250-0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.8750-0.8750-0.1250 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.1250-0.8750 0.6250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.6250-1.1250 1.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.5000 0.0000-0.7500 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 1.2500-0.2500 0.0000 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.5000-0.7500 0.0000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.2500-1.0000 0.7500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.5000 0.7500 0.0000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.2500 0.5000 0.7500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.5000 0.0000-0.7500 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.2500-0.2500 0.0000 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k =-0.5000 0.0000 0.7500 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.2500-0.2500 1.5000 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.0000 0.7500 0.5000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.7500 0.5000 1.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.0000 0.5000-0.7500 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.7500 0.2500 0.0000 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.7500 0.5000 0.0000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 1.5000 0.2500 0.7500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.7500-0.5000 0.0000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 1.5000-0.7500 0.7500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k =-0.7500-0.5000 0.0000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.0000-0.7500 0.7500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.0000-0.7500 0.5000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.7500-1.0000 1.2500 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.2500 0.0000 1.0000 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k = 1.0000-0.2500 1.7500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.2500 1.0000 0.0000 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k = 1.0000 0.7500 0.7500 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k =-1.0000 0.0000-0.2500 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.2500-0.2500 0.5000 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k =-1.0000-0.2500 0.0000 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.2500-0.5000 0.7500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.0000 0.2500 1.0000 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k = 0.7500 0.0000 1.7500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.5000 1.0000 0.0000 band energies (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k = 1.2500 0.7500 0.7500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k =-1.0000-0.5000 0.0000 band energies (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k =-0.2500-0.7500 0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 the Fermi energy is 8.1818 ev Writing output data file al.save bravais-lattice index = 2 lattice parameter (a_0) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 15.0000 Ry charge density cut-off = 60.0000 Ry convergence threshold = 1.0E-10 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) EXX-fraction = 0.00 celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.7500000 -0.2500000 0.7500000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 576 Methfessel-Paxton smearing, width (Ry)= 0.0500 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF MD5 check sum: c34c8b369e81ee50c191f4345b5f621b Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 3 irreducible representations Representation 1 1 modes -A' To be done Representation 2 1 modes -A' To be done Representation 3 1 modes -A'' To be done Alpha used in Ewald sum = 0.7000 PHONON : 9.74s CPU 10.14s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 11.1 secs av.it.: 4.1 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.182E-03 iter # 2 total cpu time : 11.9 secs av.it.: 5.4 thresh= 0.135E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.277E-03 iter # 3 total cpu time : 12.7 secs av.it.: 4.7 thresh= 0.166E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.123E-06 iter # 4 total cpu time : 13.5 secs av.it.: 5.9 thresh= 0.351E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.282E-08 iter # 5 total cpu time : 14.4 secs av.it.: 5.6 thresh= 0.531E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.165E-09 iter # 6 total cpu time : 15.3 secs av.it.: 5.7 thresh= 0.129E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.164E-11 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 16.6 secs av.it.: 4.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.373E-04 iter # 2 total cpu time : 17.4 secs av.it.: 5.8 thresh= 0.611E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.422E-04 iter # 3 total cpu time : 18.2 secs av.it.: 5.1 thresh= 0.650E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.515E-06 iter # 4 total cpu time : 19.1 secs av.it.: 5.6 thresh= 0.718E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.218E-08 iter # 5 total cpu time : 19.9 secs av.it.: 5.7 thresh= 0.467E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.936E-10 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 21.1 secs av.it.: 3.4 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.553E-06 iter # 2 total cpu time : 21.9 secs av.it.: 5.6 thresh= 0.743E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.139E-07 iter # 3 total cpu time : 22.7 secs av.it.: 4.8 thresh= 0.118E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.105E-08 iter # 4 total cpu time : 23.5 secs av.it.: 4.8 thresh= 0.324E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.933E-13 End of self-consistent calculation Convergence has been achieved Number of q in the star = 24 List of q in the star: 1 0.750000000 -0.250000000 0.750000000 2 0.750000000 -0.250000000 -0.750000000 3 0.750000000 0.250000000 -0.750000000 4 -0.750000000 -0.750000000 0.250000000 5 -0.750000000 -0.750000000 -0.250000000 6 -0.750000000 0.750000000 0.250000000 7 -0.750000000 0.750000000 -0.250000000 8 -0.750000000 0.250000000 -0.750000000 9 -0.750000000 0.250000000 0.750000000 10 -0.750000000 -0.250000000 -0.750000000 11 0.750000000 0.250000000 0.750000000 12 -0.250000000 0.750000000 0.750000000 13 0.250000000 0.750000000 -0.750000000 14 -0.250000000 -0.750000000 -0.750000000 15 -0.250000000 0.750000000 -0.750000000 16 0.750000000 0.750000000 -0.250000000 17 0.750000000 -0.750000000 0.250000000 18 0.250000000 -0.750000000 0.750000000 19 0.250000000 0.750000000 0.750000000 20 -0.250000000 -0.750000000 0.750000000 21 -0.750000000 -0.250000000 0.750000000 22 0.750000000 0.750000000 0.250000000 23 0.250000000 -0.750000000 -0.750000000 24 0.750000000 -0.750000000 -0.250000000 Diagonalizing the dynamical matrix q = ( 0.750000000 -0.250000000 0.750000000 ) ************************************************************************** omega( 1) = 5.408168 [THz] = 180.397083 [cm-1] omega( 2) = 6.807039 [THz] = 227.058387 [cm-1] omega( 3) = 8.776893 [THz] = 292.765641 [cm-1] ************************************************************************** Mode symmetry, C_s (m) point group: omega( 1 - 1) = 180.4 [cm-1] --> A'' omega( 2 - 2) = 227.1 [cm-1] --> A' omega( 3 - 3) = 292.8 [cm-1] --> A' ************************************************************************** electron-phonon interaction ... Gaussian Broadening: 0.005 Ry, ngauss= 0 DOS = 1.338727 states/spin/Ry/Unit Cell at Ef= 8.321708 eV lambda( 1)= 0.0085 gamma= 0.32 GHz lambda( 2)= 0.0226 gamma= 1.34 GHz lambda( 3)= 0.0268 gamma= 2.64 GHz Gaussian Broadening: 0.010 Ry, ngauss= 0 DOS = 1.881758 states/spin/Ry/Unit Cell at Ef= 8.327073 eV lambda( 1)= 0.0616 gamma= 3.24 GHz lambda( 2)= 0.1445 gamma= 12.03 GHz lambda( 3)= 0.1916 gamma= 26.53 GHz Gaussian Broadening: 0.015 Ry, ngauss= 0 DOS = 2.123245 states/spin/Ry/Unit Cell at Ef= 8.328546 eV lambda( 1)= 0.0786 gamma= 4.66 GHz lambda( 2)= 0.1409 gamma= 13.24 GHz lambda( 3)= 0.2176 gamma= 33.99 GHz Gaussian Broadening: 0.020 Ry, ngauss= 0 DOS = 2.249757 states/spin/Ry/Unit Cell at Ef= 8.324245 eV lambda( 1)= 0.0852 gamma= 5.35 GHz lambda( 2)= 0.1222 gamma= 12.17 GHz lambda( 3)= 0.2189 gamma= 36.23 GHz Gaussian Broadening: 0.025 Ry, ngauss= 0 DOS = 2.329820 states/spin/Ry/Unit Cell at Ef= 8.317788 eV lambda( 1)= 0.0861 gamma= 5.60 GHz lambda( 2)= 0.1082 gamma= 11.15 GHz lambda( 3)= 0.2119 gamma= 36.32 GHz Gaussian Broadening: 0.030 Ry, ngauss= 0 DOS = 2.396042 states/spin/Ry/Unit Cell at Ef= 8.311222 eV lambda( 1)= 0.0865 gamma= 5.79 GHz lambda( 2)= 0.1001 gamma= 10.62 GHz lambda( 3)= 0.2050 gamma= 36.14 GHz Gaussian Broadening: 0.035 Ry, ngauss= 0 DOS = 2.455235 states/spin/Ry/Unit Cell at Ef= 8.305187 eV lambda( 1)= 0.0874 gamma= 6.00 GHz lambda( 2)= 0.0965 gamma= 10.48 GHz lambda( 3)= 0.2007 gamma= 36.25 GHz Gaussian Broadening: 0.040 Ry, ngauss= 0 DOS = 2.507879 states/spin/Ry/Unit Cell at Ef= 8.299881 eV lambda( 1)= 0.0889 gamma= 6.22 GHz lambda( 2)= 0.0956 gamma= 10.60 GHz lambda( 3)= 0.1989 gamma= 36.69 GHz Gaussian Broadening: 0.045 Ry, ngauss= 0 DOS = 2.552970 states/spin/Ry/Unit Cell at Ef= 8.295336 eV lambda( 1)= 0.0905 gamma= 6.45 GHz lambda( 2)= 0.0961 gamma= 10.85 GHz lambda( 3)= 0.1988 gamma= 37.33 GHz Gaussian Broadening: 0.050 Ry, ngauss= 0 DOS = 2.589584 states/spin/Ry/Unit Cell at Ef= 8.291478 eV lambda( 1)= 0.0919 gamma= 6.65 GHz lambda( 2)= 0.0973 gamma= 11.15 GHz lambda( 3)= 0.1996 gamma= 38.03 GHz Number of q in the star = 24 List of q in the star: 1 0.750000000 -0.250000000 0.750000000 2 0.750000000 -0.250000000 -0.750000000 3 0.750000000 0.250000000 -0.750000000 4 -0.750000000 -0.750000000 0.250000000 5 -0.750000000 -0.750000000 -0.250000000 6 -0.750000000 0.750000000 0.250000000 7 -0.750000000 0.750000000 -0.250000000 8 -0.750000000 0.250000000 -0.750000000 9 -0.750000000 0.250000000 0.750000000 10 -0.750000000 -0.250000000 -0.750000000 11 0.750000000 0.250000000 0.750000000 12 -0.250000000 0.750000000 0.750000000 13 0.250000000 0.750000000 -0.750000000 14 -0.250000000 -0.750000000 -0.750000000 15 -0.250000000 0.750000000 -0.750000000 16 0.750000000 0.750000000 -0.250000000 17 0.750000000 -0.750000000 0.250000000 18 0.250000000 -0.750000000 0.750000000 19 0.250000000 0.750000000 0.750000000 20 -0.250000000 -0.750000000 0.750000000 21 -0.750000000 -0.250000000 0.750000000 22 0.750000000 0.750000000 0.250000000 23 0.250000000 -0.750000000 -0.750000000 24 0.750000000 -0.750000000 -0.250000000 init_run : 0.03s CPU 0.04s WALL ( 1 calls) electrons : 7.88s CPU 8.15s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 7.86s CPU 8.12s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 2 calls) Called by c_bands: init_us_2 : 0.29s CPU 0.28s WALL ( 7200 calls) cegterg : 6.85s CPU 6.99s WALL ( 576 calls) Called by *egterg: h_psi : 5.22s CPU 5.40s WALL ( 7230 calls) g_psi : 0.16s CPU 0.17s WALL ( 6078 calls) cdiaghg : 1.66s CPU 1.63s WALL ( 6654 calls) Called by h_psi: add_vuspsi : 0.22s CPU 0.24s WALL ( 32183 calls) General routines calbec : 0.52s CPU 0.54s WALL ( 63472 calls) fft : 0.01s CPU 0.01s WALL ( 52 calls) ffts : 0.08s CPU 0.08s WALL ( 873 calls) fftw : 13.03s CPU 13.45s WALL ( 201728 calls) davcio : 0.12s CPU 0.44s WALL ( 25715 calls) Parallel routines PHONON : 25.62s CPU 26.91s WALL INITIALIZATION: phq_setup : 0.01s CPU 0.01s WALL ( 1 calls) phq_init : 0.10s CPU 0.11s WALL ( 1 calls) phq_init : 0.10s CPU 0.11s WALL ( 1 calls) init_vloc : 0.00s CPU 0.00s WALL ( 2 calls) init_us_1 : 0.01s CPU 0.01s WALL ( 2 calls) DYNAMICAL MATRIX: dynmat0 : 0.05s CPU 0.06s WALL ( 1 calls) phqscf : 12.79s CPU 13.67s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.01s WALL ( 1 calls) phqscf : 12.79s CPU 13.67s WALL ( 1 calls) solve_linter : 12.67s CPU 13.53s WALL ( 3 calls) drhodv : 0.11s CPU 0.12s WALL ( 3 calls) dynmat0 : 0.05s CPU 0.06s WALL ( 1 calls) dynmat_us : 0.05s CPU 0.06s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmat_us : 0.05s CPU 0.06s WALL ( 1 calls) phqscf : 12.79s CPU 13.67s WALL ( 1 calls) solve_linter : 12.67s CPU 13.53s WALL ( 3 calls) solve_linter : 12.67s CPU 13.53s WALL ( 3 calls) dvqpsi_us : 0.93s CPU 0.95s WALL ( 864 calls) ortho : 0.11s CPU 0.10s WALL ( 4320 calls) cgsolve : 8.10s CPU 8.51s WALL ( 4320 calls) incdrhoscf : 1.28s CPU 1.33s WALL ( 4320 calls) vpsifft : 0.94s CPU 1.00s WALL ( 3456 calls) dv_of_drho : 0.01s CPU 0.00s WALL ( 15 calls) mix_pot : 0.00s CPU 0.01s WALL ( 15 calls) psymdvscf : 0.00s CPU 0.01s WALL ( 15 calls) dvqpsi_us : 0.93s CPU 0.95s WALL ( 864 calls) dvqpsi_us_on : 0.05s CPU 0.04s WALL ( 864 calls) cgsolve : 8.10s CPU 8.51s WALL ( 4320 calls) ch_psi : 7.85s CPU 8.30s WALL ( 24953 calls) ch_psi : 7.85s CPU 8.30s WALL ( 24953 calls) h_psiq : 7.17s CPU 7.58s WALL ( 24953 calls) last : 0.49s CPU 0.51s WALL ( 24953 calls) h_psiq : 7.17s CPU 7.58s WALL ( 24953 calls) firstfft : 3.05s CPU 3.24s WALL ( 42445 calls) secondfft : 3.00s CPU 3.06s WALL ( 42445 calls) add_vuspsi : 0.22s CPU 0.24s WALL ( 32183 calls) incdrhoscf : 1.28s CPU 1.33s WALL ( 4320 calls) General routines calbec : 0.52s CPU 0.54s WALL ( 63472 calls) fft : 0.01s CPU 0.01s WALL ( 52 calls) ffts : 0.08s CPU 0.08s WALL ( 873 calls) fftw : 13.03s CPU 13.45s WALL ( 201728 calls) davcio : 0.12s CPU 0.44s WALL ( 25715 calls) write_rec : 0.06s CPU 0.07s WALL ( 18 calls) PHonon/examples/GRID_example/reference_2/al.elph.out.30000644000700200004540000007714412053145632021746 0ustar marsamoscm Program PHONON v.> 4.2 starts on 25Oct2010 at 18:42:18 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 15 npp = 15 ncplane = 225 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 15 121 869 15 121 869 43 181 Dynamical matrices for ( 4, 4, 4,) uniform grid of q-points ( 8q-points): N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.5000000 -0.5000000 0.5000000 Planes per process (thick) : nr3 = 15 npp = 15 ncplane = 225 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 15 121 869 15 121 869 61 331 bravais-lattice index = 2 lattice parameter (a_0) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 3.00 number of Kohn-Sham states= 6 kinetic-energy cutoff = 15.0000 Ry charge density cutoff = 60.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) EXX-fraction = 0.00 celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF MD5 check sum: c34c8b369e81ee50c191f4345b5f621b Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) 48 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 130 Methfessel-Paxton smearing, width (Ry)= 0.0500 Number of k-points >= 100: set verbosity='high' to print them. G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 113, 6) NL pseudopotentials 0.01 Mb ( 113, 4) Each V/rho on FFT grid 0.05 Mb ( 3375) Each G-vector array 0.01 Mb ( 869) G-vector shells 0.00 Mb ( 31) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 113, 24) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.00 Mb ( 4, 6) The potential is recalculated from file : /home/dalcorso/tmp/_ph0al_q3/al.save/charge-density.dat Starting wfc are 9 atomic wfcs total cpu time spent up to now is 0.03 secs per-process dynamical memory: 3.0 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 3.33E-10, avg # of iterations = 10.1 total cpu time spent up to now is 1.84 secs End of band structure calculation k = 0.0000 0.0000 0.0000 band energies (ev): -3.1903 21.1794 21.1794 21.1794 22.5563 22.5563 k = 0.5000-0.5000 0.5000 band energies (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k =-0.1250 0.1250-0.1250 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.3750-0.3750 0.3750 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k =-0.2500 0.2500-0.2500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 0.2500-0.2500 0.2500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k =-0.3750 0.3750-0.3750 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.1250-0.1250 0.1250 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.5000-0.5000 0.5000 band energies (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k = 1.0000-1.0000 1.0000 band energies (ev): -3.1903 21.1794 21.1794 21.1794 22.5563 22.5563 k = 0.0000 0.2500 0.0000 band energies (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.5000-0.2500 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.1250 0.3750-0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.3750-0.1250 0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.2500 0.5000-0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.2500 0.0000 0.2500 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.6250-0.3750 0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 1.1250-0.8750 1.1250 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.5000-0.2500 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 1.0000-0.7500 1.0000 band energies (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.3750-0.1250 0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.8750-0.6250 0.8750 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.2500 0.0000 0.2500 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.7500-0.5000 0.7500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.0000 0.5000 0.0000 band energies (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.5000 0.0000 0.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k =-0.1250 0.6250-0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.3750 0.1250 0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.7500-0.2500 0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 1.2500-0.7500 1.2500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 0.6250-0.1250 0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 1.1250-0.6250 1.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.5000 0.0000 0.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 1.0000-0.5000 1.0000 band energies (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.0000 0.7500 0.0000 band energies (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k = 0.5000 0.2500 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.8750-0.1250 0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 1.3750-0.6250 1.3750 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.7500 0.0000 0.7500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 1.2500-0.5000 1.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.0000-1.0000 0.0000 band energies (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k = 0.5000-1.5000 0.5000 band energies (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k =-0.2500 0.5000 0.0000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.2500 0.0000 0.5000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.6250-0.3750 0.8750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 1.1250-0.8750 1.3750 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.5000-0.2500 0.7500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 1.0000-0.7500 1.2500 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.7500-0.2500 1.0000 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 1.2500-0.7500 1.5000 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.6250-0.1250 0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 1.1250-0.6250 1.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.5000 0.0000 0.7500 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 1.0000-0.5000 1.2500 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.2500-1.0000 0.0000 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k = 0.2500-1.5000 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.5000-1.0000 0.0000 band energies (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k = 0.0000-1.5000 0.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k =-0.1250-0.1250 0.1250 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.3750-0.6250 0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.2500-0.2500 0.2500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 0.2500-0.7500 0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.3750-0.3750 0.3750 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.1250-0.8750 0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.5000 0.5000-0.5000 band energies (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k = 1.0000 0.0000 0.0000 band energies (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k =-0.1250-0.3750 0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.3750-0.8750 0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.3750-0.1250 0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.1250-0.6250 0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.2500-0.5000 0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.2500-1.0000 0.7500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.5000-0.2500 0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.0000-0.7500 0.7500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.6250 0.3750-0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 1.1250-0.1250-0.1250 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.3750 0.6250-0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.8750 0.1250-0.1250 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.5000 0.2500-0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 1.0000-0.2500 0.0000 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k = 0.2500 0.5000-0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.7500 0.0000 0.0000 band energies (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k = 0.3750 0.1250-0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.8750-0.3750 0.1250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.1250 0.3750-0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.6250-0.1250 0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.2500 0.0000-0.2500 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.7500-0.5000 0.2500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.1250-0.6250 0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.3750-1.1250 0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.6250-0.1250 0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.1250-0.6250 0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.7500 0.2500-0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 1.2500-0.2500-0.2500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.2500 0.7500-0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.7500 0.2500-0.2500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.6250 0.1250-0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 1.1250-0.3750-0.1250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.1250 0.6250-0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.6250 0.1250-0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.5000 0.0000-0.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 1.0000-0.5000 0.0000 band energies (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k = 0.8750 0.1250-0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 1.3750-0.3750-0.3750 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.1250 0.8750-0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.6250 0.3750-0.3750 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.7500 0.0000-0.7500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 1.2500-0.5000-0.2500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.2500-0.5000 0.0000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.2500-1.0000 0.5000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.6250 0.3750-0.8750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 1.1250-0.1250-0.3750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.8750 0.3750-0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 1.3750-0.1250-0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.3750 0.8750-0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.8750 0.3750-0.1250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.5000 0.2500-0.7500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 1.0000-0.2500-0.2500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.7500 0.2500-0.5000 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 1.2500-0.2500 0.0000 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.7500 0.2500-1.0000 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 1.2500-0.2500-0.5000 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.6250 0.1250-0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 1.1250-0.3750-0.3750 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.8750 0.1250-0.6250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 1.3750-0.3750-0.1250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.1250 0.8750-0.6250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.6250 0.3750-0.1250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.5000 0.0000-0.7500 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 1.0000-0.5000-0.2500 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 the Fermi energy is 8.1818 ev Writing output data file al.save bravais-lattice index = 2 lattice parameter (a_0) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 15.0000 Ry charge density cut-off = 60.0000 Ry convergence threshold = 1.0E-10 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) EXX-fraction = 0.00 celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.5000000 -0.5000000 0.5000000 ) 13 Sym.Ops. (with q -> -q+G ) G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 130 Methfessel-Paxton smearing, width (Ry)= 0.0500 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF MD5 check sum: c34c8b369e81ee50c191f4345b5f621b Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 2 irreducible representations Representation 1 1 modes -A_2u L_2' To be done Representation 2 2 modes -E_u L_3' To be done Alpha used in Ewald sum = 0.7000 PHONON : 2.79s CPU 2.90s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 3.1 secs av.it.: 4.4 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.277E-03 iter # 2 total cpu time : 3.3 secs av.it.: 5.6 thresh= 0.167E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.333E-03 iter # 3 total cpu time : 3.5 secs av.it.: 5.0 thresh= 0.183E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.700E-08 iter # 4 total cpu time : 3.7 secs av.it.: 5.6 thresh= 0.837E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.340E-09 iter # 5 total cpu time : 3.9 secs av.it.: 5.0 thresh= 0.184E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.126E-11 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 4.3 secs av.it.: 3.4 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.410E-07 iter # 2 total cpu time : 4.7 secs av.it.: 6.0 thresh= 0.202E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.358E-08 iter # 3 total cpu time : 5.1 secs av.it.: 5.6 thresh= 0.598E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.204E-10 End of self-consistent calculation Convergence has been achieved Number of q in the star = 4 List of q in the star: 1 0.500000000 -0.500000000 0.500000000 2 0.500000000 0.500000000 -0.500000000 3 -0.500000000 0.500000000 0.500000000 4 -0.500000000 -0.500000000 -0.500000000 Diagonalizing the dynamical matrix q = ( 0.500000000 -0.500000000 0.500000000 ) ************************************************************************** omega( 1) = 4.483238 [THz] = 149.544727 [cm-1] omega( 2) = 4.483238 [THz] = 149.544727 [cm-1] omega( 3) = 9.370814 [THz] = 312.576698 [cm-1] ************************************************************************** Mode symmetry, D_3d (-3m) point group: omega( 1 - 2) = 149.5 [cm-1] --> E_u L_3' omega( 3 - 3) = 312.6 [cm-1] --> A_2u L_2' ************************************************************************** electron-phonon interaction ... Gaussian Broadening: 0.005 Ry, ngauss= 0 DOS = 1.338727 states/spin/Ry/Unit Cell at Ef= 8.321708 eV lambda( 1)= 0.0000 gamma= 0.00 GHz lambda( 2)= 0.0000 gamma= 0.00 GHz lambda( 3)= 0.0000 gamma= 0.00 GHz Gaussian Broadening: 0.010 Ry, ngauss= 0 DOS = 1.881758 states/spin/Ry/Unit Cell at Ef= 8.327073 eV lambda( 1)= 0.0288 gamma= 1.04 GHz lambda( 2)= 0.0257 gamma= 0.93 GHz lambda( 3)= 0.0405 gamma= 6.39 GHz Gaussian Broadening: 0.015 Ry, ngauss= 0 DOS = 2.123245 states/spin/Ry/Unit Cell at Ef= 8.328546 eV lambda( 1)= 0.0661 gamma= 2.70 GHz lambda( 2)= 0.0596 gamma= 2.43 GHz lambda( 3)= 0.1016 gamma= 18.10 GHz Gaussian Broadening: 0.020 Ry, ngauss= 0 DOS = 2.249757 states/spin/Ry/Unit Cell at Ef= 8.324245 eV lambda( 1)= 0.0771 gamma= 3.33 GHz lambda( 2)= 0.0707 gamma= 3.05 GHz lambda( 3)= 0.1279 gamma= 24.12 GHz Gaussian Broadening: 0.025 Ry, ngauss= 0 DOS = 2.329820 states/spin/Ry/Unit Cell at Ef= 8.317788 eV lambda( 1)= 0.0816 gamma= 3.65 GHz lambda( 2)= 0.0767 gamma= 3.43 GHz lambda( 3)= 0.1433 gamma= 28.00 GHz Gaussian Broadening: 0.030 Ry, ngauss= 0 DOS = 2.396042 states/spin/Ry/Unit Cell at Ef= 8.311222 eV lambda( 1)= 0.0842 gamma= 3.87 GHz lambda( 2)= 0.0810 gamma= 3.73 GHz lambda( 3)= 0.1524 gamma= 30.63 GHz Gaussian Broadening: 0.035 Ry, ngauss= 0 DOS = 2.455235 states/spin/Ry/Unit Cell at Ef= 8.305187 eV lambda( 1)= 0.0858 gamma= 4.04 GHz lambda( 2)= 0.0840 gamma= 3.96 GHz lambda( 3)= 0.1576 gamma= 32.44 GHz Gaussian Broadening: 0.040 Ry, ngauss= 0 DOS = 2.507879 states/spin/Ry/Unit Cell at Ef= 8.299881 eV lambda( 1)= 0.0869 gamma= 4.18 GHz lambda( 2)= 0.0864 gamma= 4.16 GHz lambda( 3)= 0.1610 gamma= 33.87 GHz Gaussian Broadening: 0.045 Ry, ngauss= 0 DOS = 2.552970 states/spin/Ry/Unit Cell at Ef= 8.295336 eV lambda( 1)= 0.0879 gamma= 4.31 GHz lambda( 2)= 0.0882 gamma= 4.32 GHz lambda( 3)= 0.1637 gamma= 35.05 GHz Gaussian Broadening: 0.050 Ry, ngauss= 0 DOS = 2.589584 states/spin/Ry/Unit Cell at Ef= 8.291478 eV lambda( 1)= 0.0885 gamma= 4.40 GHz lambda( 2)= 0.0895 gamma= 4.45 GHz lambda( 3)= 0.1658 gamma= 36.01 GHz Number of q in the star = 4 List of q in the star: 1 0.500000000 -0.500000000 0.500000000 2 0.500000000 0.500000000 -0.500000000 3 -0.500000000 0.500000000 0.500000000 4 -0.500000000 -0.500000000 -0.500000000 init_run : 0.02s CPU 0.02s WALL ( 1 calls) electrons : 1.75s CPU 1.82s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 1.75s CPU 1.81s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 2 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.04s WALL ( 1040 calls) cegterg : 1.54s CPU 1.56s WALL ( 130 calls) Called by *egterg: h_psi : 1.19s CPU 1.22s WALL ( 1574 calls) g_psi : 0.05s CPU 0.04s WALL ( 1314 calls) cdiaghg : 0.34s CPU 0.36s WALL ( 1444 calls) Called by h_psi: add_vuspsi : 0.04s CPU 0.04s WALL ( 5651 calls) General routines calbec : 0.11s CPU 0.10s WALL ( 11158 calls) fft : 0.01s CPU 0.01s WALL ( 40 calls) ffts : 0.02s CPU 0.02s WALL ( 201 calls) fftw : 2.54s CPU 2.55s WALL ( 37940 calls) davcio : 0.01s CPU 0.06s WALL ( 4002 calls) Parallel routines PHONON : 8.10s CPU 8.38s WALL INITIALIZATION: phq_setup : 0.01s CPU 0.01s WALL ( 1 calls) phq_init : 0.02s CPU 0.03s WALL ( 1 calls) phq_init : 0.02s CPU 0.03s WALL ( 1 calls) init_vloc : 0.00s CPU 0.00s WALL ( 2 calls) init_us_1 : 0.01s CPU 0.01s WALL ( 2 calls) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 2.23s CPU 2.37s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 2.23s CPU 2.37s WALL ( 1 calls) solve_linter : 2.20s CPU 2.34s WALL ( 2 calls) drhodv : 0.02s CPU 0.02s WALL ( 2 calls) dynmat0 : 0.01s CPU 0.01s WALL ( 1 calls) dynmat_us : 0.01s CPU 0.01s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmat_us : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 2.23s CPU 2.37s WALL ( 1 calls) solve_linter : 2.20s CPU 2.34s WALL ( 2 calls) solve_linter : 2.20s CPU 2.34s WALL ( 2 calls) dvqpsi_us : 0.22s CPU 0.22s WALL ( 195 calls) ortho : 0.02s CPU 0.02s WALL ( 715 calls) cgsolve : 1.32s CPU 1.39s WALL ( 715 calls) incdrhoscf : 0.20s CPU 0.22s WALL ( 715 calls) vpsifft : 0.16s CPU 0.15s WALL ( 520 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 11 calls) mix_pot : 0.00s CPU 0.01s WALL ( 8 calls) psymdvscf : 0.02s CPU 0.02s WALL ( 8 calls) dvqpsi_us : 0.22s CPU 0.22s WALL ( 195 calls) dvqpsi_us_on : 0.02s CPU 0.01s WALL ( 195 calls) cgsolve : 1.32s CPU 1.39s WALL ( 715 calls) ch_psi : 1.29s CPU 1.36s WALL ( 4077 calls) ch_psi : 1.29s CPU 1.36s WALL ( 4077 calls) h_psiq : 1.20s CPU 1.24s WALL ( 4077 calls) last : 0.06s CPU 0.08s WALL ( 4077 calls) h_psiq : 1.20s CPU 1.24s WALL ( 4077 calls) firstfft : 0.53s CPU 0.53s WALL ( 6878 calls) secondfft : 0.46s CPU 0.50s WALL ( 6878 calls) add_vuspsi : 0.04s CPU 0.04s WALL ( 5651 calls) incdrhoscf : 0.20s CPU 0.22s WALL ( 715 calls) General routines calbec : 0.11s CPU 0.10s WALL ( 11158 calls) fft : 0.01s CPU 0.01s WALL ( 40 calls) ffts : 0.02s CPU 0.02s WALL ( 201 calls) fftw : 2.54s CPU 2.55s WALL ( 37940 calls) davcio : 0.01s CPU 0.06s WALL ( 4002 calls) write_rec : 0.03s CPU 0.04s WALL ( 10 calls) PHonon/examples/GRID_example/reference_2/al.elph.out.70000644000700200004540000007417212053145632021750 0ustar marsamoscm Program PHONON v.> 4.2 starts on 25Oct2010 at 18:43:21 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 15 npp = 15 ncplane = 225 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 15 121 869 15 121 869 43 181 Dynamical matrices for ( 4, 4, 4,) uniform grid of q-points ( 8q-points): N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.0000000 -1.0000000 0.0000000 Planes per process (thick) : nr3 = 15 npp = 15 ncplane = 225 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 15 121 869 15 121 869 61 331 bravais-lattice index = 2 lattice parameter (a_0) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 3.00 number of Kohn-Sham states= 6 kinetic-energy cutoff = 15.0000 Ry charge density cutoff = 60.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) EXX-fraction = 0.00 celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF MD5 check sum: c34c8b369e81ee50c191f4345b5f621b Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) 48 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 118 Methfessel-Paxton smearing, width (Ry)= 0.0500 Number of k-points >= 100: set verbosity='high' to print them. G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 113, 6) NL pseudopotentials 0.01 Mb ( 113, 4) Each V/rho on FFT grid 0.05 Mb ( 3375) Each G-vector array 0.01 Mb ( 869) G-vector shells 0.00 Mb ( 31) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 113, 24) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.00 Mb ( 4, 6) The potential is recalculated from file : /home/dalcorso/tmp/_ph0al_q7/al.save/charge-density.dat Starting wfc are 9 atomic wfcs total cpu time spent up to now is 0.03 secs per-process dynamical memory: 3.0 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 3.33E-10, avg # of iterations = 9.8 total cpu time spent up to now is 1.63 secs End of band structure calculation k = 0.0000 0.0000 0.0000 band energies (ev): -3.1903 21.1794 21.1794 21.1794 22.5563 22.5563 k = 0.0000-1.0000 0.0000 band energies (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k =-0.1250 0.1250-0.1250 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k =-0.1250-0.8750-0.1250 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.2500 0.2500-0.2500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k =-0.2500-0.7500-0.2500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.3750 0.3750-0.3750 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k =-0.3750-0.6250-0.3750 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.5000-0.5000 0.5000 band energies (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k = 0.5000-1.5000 0.5000 band energies (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k = 0.0000 0.2500 0.0000 band energies (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.0000-0.7500 0.0000 band energies (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k =-0.1250 0.3750-0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.1250-0.6250-0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.2500 0.5000-0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k =-0.2500-0.5000-0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.6250-0.3750 0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.6250-1.3750 0.6250 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.5000-0.2500 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.5000-1.2500 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.3750-0.1250 0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.3750-1.1250 0.3750 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.2500 0.0000 0.2500 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.2500-1.0000 0.2500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.0000 0.5000 0.0000 band energies (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.0000-0.5000 0.0000 band energies (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k =-0.1250 0.6250-0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.1250-0.3750-0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.7500-0.2500 0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.7500-1.2500 0.7500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 0.6250-0.1250 0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.6250-1.1250 0.6250 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.5000 0.0000 0.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.5000-1.0000 0.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.0000 0.7500 0.0000 band energies (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k = 0.0000-0.2500 0.0000 band energies (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.8750-0.1250 0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.8750-1.1250 0.8750 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.7500 0.0000 0.7500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.7500-1.0000 0.7500 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.0000-1.0000 0.0000 band energies (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k = 0.0000-2.0000 0.0000 band energies (ev): -3.1903 21.1794 21.1794 21.1794 22.5563 22.5563 k =-0.2500 0.5000 0.0000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.2500-0.5000 0.0000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.6250-0.3750 0.8750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.6250-1.3750 0.8750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.5000-0.2500 0.7500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.5000-1.2500 0.7500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.7500-0.2500 1.0000 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.7500-1.2500 1.0000 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.6250-0.1250 0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.6250-1.1250 0.8750 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.5000 0.0000 0.7500 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.5000-1.0000 0.7500 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.2500-1.0000 0.0000 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.2500-2.0000 0.0000 band energies (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k =-0.5000-1.0000 0.0000 band energies (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k =-0.5000-2.0000 0.0000 band energies (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.2500 0.0000 0.0000 band energies (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.2500-1.0000 0.0000 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k = 0.3750-0.1250-0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.3750-1.1250-0.1250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.5000-0.2500-0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.5000-1.2500-0.2500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.3750 0.6250 0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.3750-0.3750 0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.2500 0.5000 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.2500-0.5000 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.1250 0.3750 0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.1250-0.6250 0.3750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.0000 0.2500 0.2500 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.0000-0.7500 0.2500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.5000 0.0000 0.0000 band energies (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.5000-1.0000 0.0000 band energies (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k = 0.6250-0.1250-0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.6250-1.1250-0.1250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.2500 0.7500 0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.2500-0.2500 0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.1250 0.6250 0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.1250-0.3750 0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.0000 0.5000 0.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.0000-0.5000 0.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.7500 0.0000 0.0000 band energies (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k = 0.7500-1.0000 0.0000 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.1250 0.8750 0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.1250-0.1250 0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.0000 0.7500 0.7500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.0000-0.2500 0.7500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-1.0000 0.0000 0.0000 band energies (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k =-1.0000-1.0000 0.0000 band energies (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k = 0.5000 0.0000-0.2500 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.5000-1.0000-0.2500 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.5000-0.2500 0.0000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.5000-1.2500 0.0000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.3750 0.8750 0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.3750-0.1250 0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.3750 0.6250-0.8750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.3750-0.3750-0.8750 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.2500 0.5000-0.7500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.2500-0.5000-0.7500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.2500 1.0000 0.7500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.2500 0.0000 0.7500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.2500 0.7500-1.0000 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.2500-0.2500-1.0000 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k =-0.1250 0.8750 0.6250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.1250-0.1250 0.6250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.1250 0.6250-0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.1250-0.3750-0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.0000 0.7500 0.5000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.0000-0.2500 0.5000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.0000 0.5000-0.7500 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.0000-0.5000-0.7500 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-1.0000 0.0000-0.2500 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-1.0000-1.0000-0.2500 band energies (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k =-1.0000-0.2500 0.0000 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-1.0000-1.2500 0.0000 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-1.0000-0.5000 0.0000 band energies (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k =-1.0000-1.5000 0.0000 band energies (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 the Fermi energy is 8.1818 ev Writing output data file al.save bravais-lattice index = 2 lattice parameter (a_0) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 15.0000 Ry charge density cut-off = 60.0000 Ry convergence threshold = 1.0E-10 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) EXX-fraction = 0.00 celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.0000000 -1.0000000 0.0000000 ) 17 Sym.Ops. (with q -> -q+G ) G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 118 Methfessel-Paxton smearing, width (Ry)= 0.0500 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF MD5 check sum: c34c8b369e81ee50c191f4345b5f621b Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 2 irreducible representations Representation 1 1 modes -A_2u X_4' M_4' To be done Representation 2 2 modes -E_u X_5' M_5' To be done Alpha used in Ewald sum = 0.7000 PHONON : 2.57s CPU 2.66s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 2.9 secs av.it.: 3.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.683E-04 iter # 2 total cpu time : 3.0 secs av.it.: 5.1 thresh= 0.827E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.258E-04 iter # 3 total cpu time : 3.2 secs av.it.: 4.9 thresh= 0.508E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.509E-08 iter # 4 total cpu time : 3.4 secs av.it.: 5.2 thresh= 0.713E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.252E-10 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 3.8 secs av.it.: 3.5 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.318E-06 iter # 2 total cpu time : 4.2 secs av.it.: 6.1 thresh= 0.564E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.450E-08 iter # 3 total cpu time : 4.6 secs av.it.: 5.7 thresh= 0.671E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.421E-09 iter # 4 total cpu time : 4.9 secs av.it.: 5.4 thresh= 0.205E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.174E-13 End of self-consistent calculation Convergence has been achieved Number of q in the star = 3 List of q in the star: 1 0.000000000 -1.000000000 0.000000000 2 -1.000000000 0.000000000 0.000000000 3 0.000000000 0.000000000 -1.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 -1.000000000 0.000000000 ) ************************************************************************** omega( 1) = 6.051737 [THz] = 201.864220 [cm-1] omega( 2) = 6.051737 [THz] = 201.864220 [cm-1] omega( 3) = 9.997420 [THz] = 333.478026 [cm-1] ************************************************************************** Mode symmetry, D_4h(4/mmm) point group: omega( 1 - 2) = 201.9 [cm-1] --> E_u X_5' M_5' omega( 3 - 3) = 333.5 [cm-1] --> A_2u X_4' M_4' ************************************************************************** electron-phonon interaction ... Gaussian Broadening: 0.005 Ry, ngauss= 0 DOS = 1.338727 states/spin/Ry/Unit Cell at Ef= 8.321708 eV lambda( 1)= 0.0244 gamma= 1.14 GHz lambda( 2)= 0.0244 gamma= 1.14 GHz lambda( 3)= 0.0002 gamma= 0.02 GHz Gaussian Broadening: 0.010 Ry, ngauss= 0 DOS = 1.881758 states/spin/Ry/Unit Cell at Ef= 8.327073 eV lambda( 1)= 0.1845 gamma= 12.14 GHz lambda( 2)= 0.1844 gamma= 12.14 GHz lambda( 3)= 0.0897 gamma= 16.11 GHz Gaussian Broadening: 0.015 Ry, ngauss= 0 DOS = 2.123245 states/spin/Ry/Unit Cell at Ef= 8.328546 eV lambda( 1)= 0.1739 gamma= 12.91 GHz lambda( 2)= 0.1726 gamma= 12.81 GHz lambda( 3)= 0.1857 gamma= 37.62 GHz Gaussian Broadening: 0.020 Ry, ngauss= 0 DOS = 2.249757 states/spin/Ry/Unit Cell at Ef= 8.324245 eV lambda( 1)= 0.1551 gamma= 12.20 GHz lambda( 2)= 0.1498 gamma= 11.78 GHz lambda( 3)= 0.2008 gamma= 43.11 GHz Gaussian Broadening: 0.025 Ry, ngauss= 0 DOS = 2.329820 states/spin/Ry/Unit Cell at Ef= 8.317788 eV lambda( 1)= 0.1446 gamma= 11.78 GHz lambda( 2)= 0.1354 gamma= 11.04 GHz lambda( 3)= 0.1850 gamma= 41.13 GHz Gaussian Broadening: 0.030 Ry, ngauss= 0 DOS = 2.396042 states/spin/Ry/Unit Cell at Ef= 8.311222 eV lambda( 1)= 0.1373 gamma= 11.50 GHz lambda( 2)= 0.1258 gamma= 10.55 GHz lambda( 3)= 0.1662 gamma= 38.00 GHz Gaussian Broadening: 0.035 Ry, ngauss= 0 DOS = 2.455235 states/spin/Ry/Unit Cell at Ef= 8.305187 eV lambda( 1)= 0.1314 gamma= 11.29 GHz lambda( 2)= 0.1187 gamma= 10.20 GHz lambda( 3)= 0.1533 gamma= 35.93 GHz Gaussian Broadening: 0.040 Ry, ngauss= 0 DOS = 2.507879 states/spin/Ry/Unit Cell at Ef= 8.299881 eV lambda( 1)= 0.1270 gamma= 11.14 GHz lambda( 2)= 0.1133 gamma= 9.94 GHz lambda( 3)= 0.1467 gamma= 35.13 GHz Gaussian Broadening: 0.045 Ry, ngauss= 0 DOS = 2.552970 states/spin/Ry/Unit Cell at Ef= 8.295336 eV lambda( 1)= 0.1238 gamma= 11.06 GHz lambda( 2)= 0.1094 gamma= 9.76 GHz lambda( 3)= 0.1443 gamma= 35.16 GHz Gaussian Broadening: 0.050 Ry, ngauss= 0 DOS = 2.589584 states/spin/Ry/Unit Cell at Ef= 8.291478 eV lambda( 1)= 0.1217 gamma= 11.02 GHz lambda( 2)= 0.1066 gamma= 9.65 GHz lambda( 3)= 0.1439 gamma= 35.58 GHz Number of q in the star = 3 List of q in the star: 1 0.000000000 -1.000000000 0.000000000 2 -1.000000000 0.000000000 0.000000000 3 0.000000000 0.000000000 -1.000000000 init_run : 0.02s CPU 0.02s WALL ( 1 calls) electrons : 1.56s CPU 1.60s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 1.55s CPU 1.60s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 2 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 944 calls) cegterg : 1.34s CPU 1.37s WALL ( 118 calls) Called by *egterg: h_psi : 1.04s CPU 1.07s WALL ( 1394 calls) g_psi : 0.03s CPU 0.03s WALL ( 1158 calls) cdiaghg : 0.32s CPU 0.31s WALL ( 1276 calls) Called by h_psi: add_vuspsi : 0.04s CPU 0.04s WALL ( 5425 calls) General routines calbec : 0.09s CPU 0.09s WALL ( 10754 calls) fft : 0.01s CPU 0.01s WALL ( 43 calls) ffts : 0.01s CPU 0.02s WALL ( 183 calls) fftw : 2.37s CPU 2.43s WALL ( 36024 calls) davcio : 0.02s CPU 0.07s WALL ( 3811 calls) Parallel routines PHONON : 7.86s CPU 8.14s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.01s WALL ( 1 calls) phq_init : 0.02s CPU 0.03s WALL ( 1 calls) phq_init : 0.02s CPU 0.03s WALL ( 1 calls) init_vloc : 0.00s CPU 0.00s WALL ( 2 calls) init_us_1 : 0.01s CPU 0.01s WALL ( 2 calls) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 2.21s CPU 2.38s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 2.21s CPU 2.38s WALL ( 1 calls) solve_linter : 2.18s CPU 2.35s WALL ( 2 calls) drhodv : 0.02s CPU 0.02s WALL ( 2 calls) dynmat0 : 0.01s CPU 0.01s WALL ( 1 calls) dynmat_us : 0.01s CPU 0.01s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmat_us : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 2.21s CPU 2.38s WALL ( 1 calls) solve_linter : 2.18s CPU 2.35s WALL ( 2 calls) solve_linter : 2.18s CPU 2.35s WALL ( 2 calls) dvqpsi_us : 0.19s CPU 0.19s WALL ( 177 calls) ortho : 0.02s CPU 0.02s WALL ( 708 calls) cgsolve : 1.32s CPU 1.41s WALL ( 708 calls) incdrhoscf : 0.21s CPU 0.22s WALL ( 708 calls) vpsifft : 0.15s CPU 0.16s WALL ( 531 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 12 calls) mix_pot : 0.00s CPU 0.01s WALL ( 8 calls) psymdvscf : 0.03s CPU 0.03s WALL ( 8 calls) dvqpsi_us : 0.19s CPU 0.19s WALL ( 177 calls) dvqpsi_us_on : 0.01s CPU 0.01s WALL ( 177 calls) cgsolve : 1.32s CPU 1.41s WALL ( 708 calls) ch_psi : 1.29s CPU 1.38s WALL ( 4031 calls) ch_psi : 1.29s CPU 1.38s WALL ( 4031 calls) h_psiq : 1.19s CPU 1.26s WALL ( 4031 calls) last : 0.07s CPU 0.08s WALL ( 4031 calls) h_psiq : 1.19s CPU 1.26s WALL ( 4031 calls) firstfft : 0.54s CPU 0.54s WALL ( 6898 calls) secondfft : 0.46s CPU 0.51s WALL ( 6898 calls) add_vuspsi : 0.04s CPU 0.04s WALL ( 5425 calls) incdrhoscf : 0.21s CPU 0.22s WALL ( 708 calls) General routines calbec : 0.09s CPU 0.09s WALL ( 10754 calls) fft : 0.01s CPU 0.01s WALL ( 43 calls) ffts : 0.01s CPU 0.02s WALL ( 183 calls) fftw : 2.37s CPU 2.43s WALL ( 36024 calls) davcio : 0.02s CPU 0.07s WALL ( 3811 calls) write_rec : 0.03s CPU 0.04s WALL ( 10 calls) PHonon/examples/GRID_example/reference_2/al.elph.out.10000644000700200004540000002670712053145632021743 0ustar marsamoscm Program PHONON v.> 4.2 starts on 25Oct2010 at 18:42: 1 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 15 npp = 15 ncplane = 225 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 15 121 869 15 121 869 43 181 Dynamical matrices for ( 4, 4, 4,) uniform grid of q-points ( 8q-points): N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.0000000 0.0000000 0.0000000 bravais-lattice index = 2 lattice parameter (a_0) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 15.0000 Ry charge density cut-off = 60.0000 Ry convergence threshold = 1.0E-10 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) EXX-fraction = 0.00 celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 49 Sym.Ops. (with q -> -q+G ) G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 29 Methfessel-Paxton smearing, width (Ry)= 0.0500 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF MD5 check sum: c34c8b369e81ee50c191f4345b5f621b Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 1 irreducible representations Representation 1 3 modes -T_1u G_15 G_4- To be done Alpha used in Ewald sum = 0.7000 PHONON : 0.73s CPU 0.75s WALL Representation # 1 modes # 1 2 3 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -0.1605E-33 -0.2664E-36 Pert. # 2: Fermi energy shift (Ry) = 0.1846E-33 -0.1175E-37 Pert. # 3: Fermi energy shift (Ry) = 0.4494E-33 -0.1567E-36 iter # 1 total cpu time : 1.0 secs av.it.: 3.3 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.143E-07 Pert. # 1: Fermi energy shift (Ry) = 0.2440E-32 0.3673E-39 Pert. # 2: Fermi energy shift (Ry) = 0.8105E-33 0.5204E-39 Pert. # 3: Fermi energy shift (Ry) = -0.7704E-33 -0.2449E-39 iter # 2 total cpu time : 1.3 secs av.it.: 5.7 thresh= 0.120E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.149E-08 Pert. # 1: Fermi energy shift (Ry) = -0.1048E-30 0.3673E-39 Pert. # 2: Fermi energy shift (Ry) = -0.5290E-31 0.0000E+00 Pert. # 3: Fermi energy shift (Ry) = 0.4520E-31 -0.1837E-39 iter # 3 total cpu time : 1.5 secs av.it.: 5.3 thresh= 0.386E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.185E-12 End of self-consistent calculation Convergence has been achieved Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** omega( 1) = 0.185760 [THz] = 6.196280 [cm-1] omega( 2) = 0.185760 [THz] = 6.196280 [cm-1] omega( 3) = 0.185760 [THz] = 6.196280 [cm-1] ************************************************************************** Mode symmetry, O_h (m-3m) point group: omega( 1 - 3) = 6.2 [cm-1] --> T_1u G_15 G_4- I ************************************************************************** electron-phonon interaction ... Gaussian Broadening: 0.005 Ry, ngauss= 0 DOS = 1.338727 states/spin/Ry/Unit Cell at Ef= 8.321708 eV lambda( 1)= 0.0000 gamma= 0.00 GHz lambda( 2)= 0.0000 gamma= 0.00 GHz lambda( 3)= 0.0000 gamma= 0.00 GHz Gaussian Broadening: 0.010 Ry, ngauss= 0 DOS = 1.881758 states/spin/Ry/Unit Cell at Ef= 8.327073 eV lambda( 1)= 0.0000 gamma= 0.00 GHz lambda( 2)= 0.0000 gamma= 0.00 GHz lambda( 3)= 0.0000 gamma= 0.00 GHz Gaussian Broadening: 0.015 Ry, ngauss= 0 DOS = 2.123245 states/spin/Ry/Unit Cell at Ef= 8.328546 eV lambda( 1)= 0.0000 gamma= 0.00 GHz lambda( 2)= 0.0000 gamma= 0.00 GHz lambda( 3)= 0.0000 gamma= 0.00 GHz Gaussian Broadening: 0.020 Ry, ngauss= 0 DOS = 2.249757 states/spin/Ry/Unit Cell at Ef= 8.324245 eV lambda( 1)= 0.0000 gamma= 0.02 GHz lambda( 2)= 0.0000 gamma= 0.02 GHz lambda( 3)= 0.0000 gamma= 0.03 GHz Gaussian Broadening: 0.025 Ry, ngauss= 0 DOS = 2.329820 states/spin/Ry/Unit Cell at Ef= 8.317788 eV lambda( 1)= 0.0000 gamma= 0.08 GHz lambda( 2)= 0.0000 gamma= 0.09 GHz lambda( 3)= 0.0000 gamma= 0.10 GHz Gaussian Broadening: 0.030 Ry, ngauss= 0 DOS = 2.396042 states/spin/Ry/Unit Cell at Ef= 8.311222 eV lambda( 1)= 0.0000 gamma= 0.15 GHz lambda( 2)= 0.0000 gamma= 0.17 GHz lambda( 3)= 0.0000 gamma= 0.20 GHz Gaussian Broadening: 0.035 Ry, ngauss= 0 DOS = 2.455235 states/spin/Ry/Unit Cell at Ef= 8.305187 eV lambda( 1)= 0.0000 gamma= 0.23 GHz lambda( 2)= 0.0000 gamma= 0.26 GHz lambda( 3)= 0.0000 gamma= 0.30 GHz Gaussian Broadening: 0.040 Ry, ngauss= 0 DOS = 2.507879 states/spin/Ry/Unit Cell at Ef= 8.299881 eV lambda( 1)= 0.0000 gamma= 0.33 GHz lambda( 2)= 0.0000 gamma= 0.37 GHz lambda( 3)= 0.0000 gamma= 0.41 GHz Gaussian Broadening: 0.045 Ry, ngauss= 0 DOS = 2.552970 states/spin/Ry/Unit Cell at Ef= 8.295336 eV lambda( 1)= 0.0000 gamma= 0.45 GHz lambda( 2)= 0.0000 gamma= 0.49 GHz lambda( 3)= 0.0000 gamma= 0.54 GHz Gaussian Broadening: 0.050 Ry, ngauss= 0 DOS = 2.589584 states/spin/Ry/Unit Cell at Ef= 8.291478 eV lambda( 1)= 0.0000 gamma= 0.58 GHz lambda( 2)= 0.0000 gamma= 0.62 GHz lambda( 3)= 0.0000 gamma= 0.68 GHz Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 PHONON : 4.67s CPU 4.75s WALL INITIALIZATION: phq_setup : 0.01s CPU 0.01s WALL ( 1 calls) phq_init : 0.01s CPU 0.01s WALL ( 1 calls) phq_init : 0.01s CPU 0.01s WALL ( 1 calls) init_vloc : 0.00s CPU 0.00s WALL ( 1 calls) init_us_1 : 0.01s CPU 0.01s WALL ( 1 calls) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 0.83s CPU 0.87s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.83s CPU 0.87s WALL ( 1 calls) solve_linter : 0.82s CPU 0.86s WALL ( 1 calls) drhodv : 0.01s CPU 0.01s WALL ( 1 calls) dynmat0 : 0.01s CPU 0.01s WALL ( 1 calls) dynmat_us : 0.00s CPU 0.01s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmat_us : 0.00s CPU 0.01s WALL ( 1 calls) phqscf : 0.83s CPU 0.87s WALL ( 1 calls) solve_linter : 0.82s CPU 0.86s WALL ( 1 calls) solve_linter : 0.82s CPU 0.86s WALL ( 1 calls) dvqpsi_us : 0.09s CPU 0.09s WALL ( 87 calls) ortho : 0.00s CPU 0.01s WALL ( 261 calls) cgsolve : 0.42s CPU 0.45s WALL ( 261 calls) incdrhoscf : 0.08s CPU 0.08s WALL ( 261 calls) vpsifft : 0.05s CPU 0.05s WALL ( 174 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 9 calls) mix_pot : 0.00s CPU 0.00s WALL ( 3 calls) ef_shift : 0.00s CPU 0.00s WALL ( 4 calls) localdos : 0.01s CPU 0.01s WALL ( 1 calls) psymdvscf : 0.05s CPU 0.06s WALL ( 3 calls) dvqpsi_us : 0.09s CPU 0.09s WALL ( 87 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 87 calls) cgsolve : 0.42s CPU 0.45s WALL ( 261 calls) ch_psi : 0.41s CPU 0.43s WALL ( 1362 calls) ch_psi : 0.41s CPU 0.43s WALL ( 1362 calls) h_psiq : 0.38s CPU 0.40s WALL ( 1362 calls) last : 0.03s CPU 0.03s WALL ( 1362 calls) h_psiq : 0.38s CPU 0.40s WALL ( 1362 calls) firstfft : 0.17s CPU 0.17s WALL ( 2316 calls) secondfft : 0.16s CPU 0.16s WALL ( 2316 calls) add_vuspsi : 0.01s CPU 0.01s WALL ( 1362 calls) incdrhoscf : 0.08s CPU 0.08s WALL ( 261 calls) General routines calbec : 0.02s CPU 0.03s WALL ( 3391 calls) fft : 0.01s CPU 0.01s WALL ( 49 calls) ffts : 0.01s CPU 0.01s WALL ( 142 calls) fftw : 0.55s CPU 0.53s WALL ( 8280 calls) davcio : 0.01s CPU 0.02s WALL ( 1287 calls) write_rec : 0.02s CPU 0.02s WALL ( 4 calls) PHonon/examples/GRID_example/reference_2/al.elph.out.80000644000700200004540000011161212053145632021740 0ustar marsamoscm Program PHONON v.> 4.2 starts on 25Oct2010 at 18:43:29 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 15 npp = 15 ncplane = 225 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 15 121 869 15 121 869 43 181 Dynamical matrices for ( 4, 4, 4,) uniform grid of q-points ( 8q-points): N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = -0.5000000 -1.0000000 0.0000000 Planes per process (thick) : nr3 = 15 npp = 15 ncplane = 225 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 15 121 869 15 121 869 61 331 bravais-lattice index = 2 lattice parameter (a_0) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 3.00 number of Kohn-Sham states= 6 kinetic-energy cutoff = 15.0000 Ry charge density cutoff = 60.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) EXX-fraction = 0.00 celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF MD5 check sum: c34c8b369e81ee50c191f4345b5f621b Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) 48 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 174 Methfessel-Paxton smearing, width (Ry)= 0.0500 Number of k-points >= 100: set verbosity='high' to print them. G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 113, 6) NL pseudopotentials 0.01 Mb ( 113, 4) Each V/rho on FFT grid 0.05 Mb ( 3375) Each G-vector array 0.01 Mb ( 869) G-vector shells 0.00 Mb ( 31) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 113, 24) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.00 Mb ( 4, 6) The potential is recalculated from file : /home/dalcorso/tmp/_ph0al_q8/al.save/charge-density.dat Starting wfc are 9 atomic wfcs total cpu time spent up to now is 0.03 secs per-process dynamical memory: 3.0 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 3.33E-10, avg # of iterations = 10.1 total cpu time spent up to now is 2.43 secs End of band structure calculation k = 0.0000 0.0000 0.0000 band energies (ev): -3.1903 21.1794 21.1794 21.1794 22.5563 22.5563 k =-0.5000-1.0000 0.0000 band energies (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k =-0.1250 0.1250-0.1250 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k =-0.6250-0.8750-0.1250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.2500 0.2500-0.2500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k =-0.7500-0.7500-0.2500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.3750 0.3750-0.3750 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k =-0.8750-0.6250-0.3750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.5000-0.5000 0.5000 band energies (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k = 0.0000-1.5000 0.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.0000 0.2500 0.0000 band energies (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k =-0.5000-0.7500 0.0000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.1250 0.3750-0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.6250-0.6250-0.1250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.2500 0.5000-0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k =-0.7500-0.5000-0.2500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.6250-0.3750 0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.1250-1.3750 0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.5000-0.2500 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.0000-1.2500 0.5000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.3750-0.1250 0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.1250-1.1250 0.3750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.2500 0.0000 0.2500 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k =-0.2500-1.0000 0.2500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.0000 0.5000 0.0000 band energies (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k =-0.5000-0.5000 0.0000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k =-0.1250 0.6250-0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.6250-0.3750-0.1250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.7500-0.2500 0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.2500-1.2500 0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.6250-0.1250 0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.1250-1.1250 0.6250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.5000 0.0000 0.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.0000-1.0000 0.5000 band energies (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k = 0.0000 0.7500 0.0000 band energies (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k =-0.5000-0.2500 0.0000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.8750-0.1250 0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.3750-1.1250 0.8750 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.7500 0.0000 0.7500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.2500-1.0000 0.7500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.0000-1.0000 0.0000 band energies (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k =-0.5000-2.0000 0.0000 band energies (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k =-0.2500 0.5000 0.0000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.7500-0.5000 0.0000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.6250-0.3750 0.8750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.1250-1.3750 0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.5000-0.2500 0.7500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.0000-1.2500 0.7500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.7500-0.2500 1.0000 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.2500-1.2500 1.0000 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.6250-0.1250 0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.1250-1.1250 0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.5000 0.0000 0.7500 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.0000-1.0000 0.7500 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.2500-1.0000 0.0000 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.7500-2.0000 0.0000 band energies (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k =-0.5000-1.0000 0.0000 band energies (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k =-1.0000-2.0000 0.0000 band energies (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k = 0.2500 0.0000 0.0000 band energies (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k =-0.2500-1.0000 0.0000 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k = 0.1250-0.3750 0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.3750-1.3750 0.1250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.3750-0.1250-0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.1250-1.1250-0.1250 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.2500-0.5000 0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k =-0.2500-1.5000 0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.5000-0.2500-0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.0000-1.2500-0.2500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.6250 0.3750-0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-1.1250-0.6250-0.6250 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.3750 0.6250 0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.8750-0.3750 0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.5000 0.2500-0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-1.0000-0.7500-0.5000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.2500 0.5000 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.7500-0.5000 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.3750 0.1250-0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.8750-0.8750-0.3750 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.1250 0.3750 0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.6250-0.6250 0.3750 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.2500 0.0000-0.2500 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k =-0.7500-1.0000-0.2500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.0000 0.2500 0.2500 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k =-0.5000-0.7500 0.2500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.5000 0.0000 0.0000 band energies (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.0000-1.0000 0.0000 band energies (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k = 0.1250-0.6250 0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.3750-1.6250 0.1250 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.6250-0.1250-0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.1250-1.1250-0.1250 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.7500 0.2500-0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-1.2500-0.7500-0.7500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k =-0.2500 0.7500 0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.7500-0.2500 0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.6250 0.1250-0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-1.1250-0.8750-0.6250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.1250 0.6250 0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.6250-0.3750 0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.5000 0.0000-0.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k =-1.0000-1.0000-0.5000 band energies (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.0000 0.5000 0.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k =-0.5000-0.5000 0.5000 band energies (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k = 0.7500 0.0000 0.0000 band energies (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k = 0.2500-1.0000 0.0000 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.8750 0.1250-0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-1.3750-0.8750-0.8750 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.1250 0.8750 0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.6250-0.1250 0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.7500 0.0000-0.7500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k =-1.2500-1.0000-0.7500 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.0000 0.7500 0.7500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k =-0.5000-0.2500 0.7500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-1.0000 0.0000 0.0000 band energies (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k =-1.5000-1.0000 0.0000 band energies (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k = 0.2500-0.5000 0.0000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.2500-1.5000 0.0000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.0000-0.5000-0.2500 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.5000-1.5000-0.2500 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.5000 0.0000-0.2500 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.0000-1.0000-0.2500 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.5000 0.0000 0.2500 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-1.0000-1.0000 0.2500 band energies (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k =-0.6250 0.3750-0.8750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-1.1250-0.6250-0.8750 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.8750 0.3750 0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.3750-0.6250 0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.8750 0.3750 0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-1.3750-0.6250 0.6250 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k =-0.3750 0.8750 0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.8750-0.1250 0.6250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.3750 0.8750-0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.1250-0.1250-0.6250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.5000 0.2500-0.7500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-1.0000-0.7500-0.7500 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.7500 0.2500 0.5000 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.2500-0.7500 0.5000 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.7500 0.2500 0.5000 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-1.2500-0.7500 0.5000 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k =-0.7500 0.2500-1.0000 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-1.2500-0.7500-1.0000 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 1.0000 0.2500 0.7500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.5000-0.7500 0.7500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k =-0.2500 1.0000 0.7500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.7500 0.0000 0.7500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.2500 1.0000-0.7500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.2500 0.0000-0.7500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.6250 0.1250-0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-1.1250-0.8750-0.8750 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.8750 0.1250 0.6250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.3750-0.8750 0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.8750 0.1250 0.6250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-1.3750-0.8750 0.6250 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.1250 0.8750 0.6250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.6250-0.1250 0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.1250 0.8750-0.6250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.3750-0.1250-0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.5000 0.0000-0.7500 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-1.0000-1.0000-0.7500 band energies (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.7500 0.0000 0.5000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.2500-1.0000 0.5000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.7500 0.0000 0.5000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-1.2500-1.0000 0.5000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.0000 0.7500 0.5000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.5000-0.2500 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.2500 1.0000 0.0000 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.2500 0.0000 0.0000 band energies (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.0000 1.0000-0.2500 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.5000 0.0000-0.2500 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-1.0000 0.0000-0.2500 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-1.5000-1.0000-0.2500 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.5000 1.0000 0.0000 band energies (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k = 0.0000 0.0000 0.0000 band energies (ev): -3.1903 21.1794 21.1794 21.1794 22.5563 22.5563 k = 0.0000 1.0000-0.5000 band energies (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k =-0.5000 0.0000-0.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 the Fermi energy is 8.1818 ev Writing output data file al.save bravais-lattice index = 2 lattice parameter (a_0) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 15.0000 Ry charge density cut-off = 60.0000 Ry convergence threshold = 1.0E-10 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) EXX-fraction = 0.00 celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( -0.5000000 -1.0000000 0.0000000 ) 8 Sym.Ops. (no q -> -q+G ) G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 174 Methfessel-Paxton smearing, width (Ry)= 0.0500 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF MD5 check sum: c34c8b369e81ee50c191f4345b5f621b Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 2 irreducible representations Representation 1 1 modes -B_2 X_3 W_2 To be done Representation 2 2 modes -E X_5 W_3 To be done Alpha used in Ewald sum = 0.7000 PHONON : 3.44s CPU 3.58s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 3.9 secs av.it.: 3.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.928E-05 iter # 2 total cpu time : 4.1 secs av.it.: 5.6 thresh= 0.305E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.136E-05 iter # 3 total cpu time : 4.4 secs av.it.: 5.5 thresh= 0.116E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.379E-08 iter # 4 total cpu time : 4.6 secs av.it.: 5.4 thresh= 0.615E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.655E-11 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 5.3 secs av.it.: 4.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.523E-05 iter # 2 total cpu time : 5.9 secs av.it.: 6.2 thresh= 0.229E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.102E-05 iter # 3 total cpu time : 6.4 secs av.it.: 6.0 thresh= 0.101E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.101E-08 iter # 4 total cpu time : 7.0 secs av.it.: 5.9 thresh= 0.318E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.491E-12 End of self-consistent calculation Convergence has been achieved Number of q in the star = 6 List of q in the star: 1 -0.500000000 -1.000000000 0.000000000 2 0.500000000 1.000000000 0.000000000 3 0.000000000 1.000000000 -0.500000000 4 0.000000000 1.000000000 0.500000000 5 -1.000000000 -0.500000000 0.000000000 6 0.000000000 -0.500000000 -1.000000000 Diagonalizing the dynamical matrix q = ( -0.500000000 -1.000000000 0.000000000 ) ************************************************************************** omega( 1) = 6.511937 [THz] = 217.214822 [cm-1] omega( 2) = 7.823025 [THz] = 260.948041 [cm-1] omega( 3) = 7.823025 [THz] = 260.948041 [cm-1] ************************************************************************** Mode symmetry, D_2d (-42m) point group: omega( 1 - 1) = 217.2 [cm-1] --> B_2 X_3 W_2 omega( 2 - 3) = 260.9 [cm-1] --> E X_5 W_3 ************************************************************************** electron-phonon interaction ... Gaussian Broadening: 0.005 Ry, ngauss= 0 DOS = 1.338727 states/spin/Ry/Unit Cell at Ef= 8.321708 eV lambda( 1)= 0.0002 gamma= 0.01 GHz lambda( 2)= 0.0004 gamma= 0.03 GHz lambda( 3)= 0.0004 gamma= 0.03 GHz Gaussian Broadening: 0.010 Ry, ngauss= 0 DOS = 1.881758 states/spin/Ry/Unit Cell at Ef= 8.327073 eV lambda( 1)= 0.0327 gamma= 2.49 GHz lambda( 2)= 0.0617 gamma= 6.78 GHz lambda( 3)= 0.0617 gamma= 6.78 GHz Gaussian Broadening: 0.015 Ry, ngauss= 0 DOS = 2.123245 states/spin/Ry/Unit Cell at Ef= 8.328546 eV lambda( 1)= 0.0678 gamma= 5.83 GHz lambda( 2)= 0.1050 gamma= 13.03 GHz lambda( 3)= 0.1048 gamma= 13.00 GHz Gaussian Broadening: 0.020 Ry, ngauss= 0 DOS = 2.249757 states/spin/Ry/Unit Cell at Ef= 8.324245 eV lambda( 1)= 0.0733 gamma= 6.67 GHz lambda( 2)= 0.1116 gamma= 14.68 GHz lambda( 3)= 0.1105 gamma= 14.53 GHz Gaussian Broadening: 0.025 Ry, ngauss= 0 DOS = 2.329820 states/spin/Ry/Unit Cell at Ef= 8.317788 eV lambda( 1)= 0.0711 gamma= 6.70 GHz lambda( 2)= 0.1135 gamma= 15.45 GHz lambda( 3)= 0.1115 gamma= 15.18 GHz Gaussian Broadening: 0.030 Ry, ngauss= 0 DOS = 2.396042 states/spin/Ry/Unit Cell at Ef= 8.311222 eV lambda( 1)= 0.0688 gamma= 6.67 GHz lambda( 2)= 0.1177 gamma= 16.48 GHz lambda( 3)= 0.1152 gamma= 16.14 GHz Gaussian Broadening: 0.035 Ry, ngauss= 0 DOS = 2.455235 states/spin/Ry/Unit Cell at Ef= 8.305187 eV lambda( 1)= 0.0679 gamma= 6.75 GHz lambda( 2)= 0.1246 gamma= 17.88 GHz lambda( 3)= 0.1220 gamma= 17.51 GHz Gaussian Broadening: 0.040 Ry, ngauss= 0 DOS = 2.507879 states/spin/Ry/Unit Cell at Ef= 8.299881 eV lambda( 1)= 0.0686 gamma= 6.96 GHz lambda( 2)= 0.1333 gamma= 19.53 GHz lambda( 3)= 0.1307 gamma= 19.16 GHz Gaussian Broadening: 0.045 Ry, ngauss= 0 DOS = 2.552970 states/spin/Ry/Unit Cell at Ef= 8.295336 eV lambda( 1)= 0.0703 gamma= 7.27 GHz lambda( 2)= 0.1424 gamma= 21.25 GHz lambda( 3)= 0.1399 gamma= 20.87 GHz Gaussian Broadening: 0.050 Ry, ngauss= 0 DOS = 2.589584 states/spin/Ry/Unit Cell at Ef= 8.291478 eV lambda( 1)= 0.0726 gamma= 7.61 GHz lambda( 2)= 0.1508 gamma= 22.82 GHz lambda( 3)= 0.1482 gamma= 22.43 GHz Number of q in the star = 6 List of q in the star: 1 -0.500000000 -1.000000000 0.000000000 2 0.500000000 1.000000000 0.000000000 3 0.000000000 1.000000000 -0.500000000 4 0.000000000 1.000000000 0.500000000 5 -1.000000000 -0.500000000 0.000000000 6 0.000000000 -0.500000000 -1.000000000 init_run : 0.03s CPU 0.03s WALL ( 1 calls) electrons : 2.32s CPU 2.41s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 2.31s CPU 2.40s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 2 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.06s WALL ( 1392 calls) cegterg : 2.01s CPU 2.06s WALL ( 174 calls) Called by *egterg: h_psi : 1.56s CPU 1.60s WALL ( 2114 calls) g_psi : 0.05s CPU 0.05s WALL ( 1766 calls) cdiaghg : 0.48s CPU 0.48s WALL ( 1940 calls) Called by h_psi: add_vuspsi : 0.07s CPU 0.06s WALL ( 8489 calls) General routines calbec : 0.13s CPU 0.15s WALL ( 16778 calls) fft : 0.01s CPU 0.01s WALL ( 43 calls) ffts : 0.03s CPU 0.02s WALL ( 267 calls) fftw : 3.65s CPU 3.71s WALL ( 55440 calls) davcio : 0.02s CPU 0.09s WALL ( 5603 calls) Parallel routines PHONON : 9.91s CPU 10.28s WALL INITIALIZATION: phq_setup : 0.01s CPU 0.01s WALL ( 1 calls) phq_init : 0.03s CPU 0.04s WALL ( 1 calls) phq_init : 0.03s CPU 0.04s WALL ( 1 calls) init_vloc : 0.00s CPU 0.00s WALL ( 2 calls) init_us_1 : 0.01s CPU 0.01s WALL ( 2 calls) DYNAMICAL MATRIX: dynmat0 : 0.02s CPU 0.02s WALL ( 1 calls) phqscf : 3.39s CPU 3.59s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 3.39s CPU 3.59s WALL ( 1 calls) solve_linter : 3.35s CPU 3.55s WALL ( 2 calls) drhodv : 0.03s CPU 0.03s WALL ( 2 calls) dynmat0 : 0.02s CPU 0.02s WALL ( 1 calls) dynmat_us : 0.02s CPU 0.02s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmat_us : 0.02s CPU 0.02s WALL ( 1 calls) phqscf : 3.39s CPU 3.59s WALL ( 1 calls) solve_linter : 3.35s CPU 3.55s WALL ( 2 calls) solve_linter : 3.35s CPU 3.55s WALL ( 2 calls) dvqpsi_us : 0.28s CPU 0.29s WALL ( 261 calls) ortho : 0.02s CPU 0.02s WALL ( 1044 calls) cgsolve : 2.12s CPU 2.23s WALL ( 1044 calls) incdrhoscf : 0.33s CPU 0.34s WALL ( 1044 calls) vpsifft : 0.23s CPU 0.24s WALL ( 783 calls) dv_of_drho : 0.01s CPU 0.00s WALL ( 12 calls) mix_pot : 0.00s CPU 0.01s WALL ( 8 calls) psymdvscf : 0.01s CPU 0.01s WALL ( 8 calls) dvqpsi_us : 0.28s CPU 0.29s WALL ( 261 calls) dvqpsi_us_on : 0.01s CPU 0.01s WALL ( 261 calls) cgsolve : 2.12s CPU 2.23s WALL ( 1044 calls) ch_psi : 2.08s CPU 2.17s WALL ( 6375 calls) ch_psi : 2.08s CPU 2.17s WALL ( 6375 calls) h_psiq : 1.93s CPU 1.99s WALL ( 6375 calls) last : 0.11s CPU 0.13s WALL ( 6375 calls) h_psiq : 1.93s CPU 1.99s WALL ( 6375 calls) firstfft : 0.80s CPU 0.85s WALL ( 11123 calls) secondfft : 0.81s CPU 0.80s WALL ( 11123 calls) add_vuspsi : 0.07s CPU 0.06s WALL ( 8489 calls) incdrhoscf : 0.33s CPU 0.34s WALL ( 1044 calls) General routines calbec : 0.13s CPU 0.15s WALL ( 16778 calls) fft : 0.01s CPU 0.01s WALL ( 43 calls) ffts : 0.03s CPU 0.02s WALL ( 267 calls) fftw : 3.65s CPU 3.71s WALL ( 55440 calls) davcio : 0.02s CPU 0.09s WALL ( 5603 calls) write_rec : 0.03s CPU 0.04s WALL ( 10 calls) PHonon/examples/example12/0000755000700200004540000000000012053440301014662 5ustar marsamoscmPHonon/examples/example12/reference/0000755000700200004540000000000012053440303016622 5ustar marsamoscmPHonon/examples/example12/reference/ch4.dyn.out0000644000700200004540000000211512053145632020630 0ustar marsamoscm Reading Dynamical Matrix from file ch4.dyn.xml Acoustic Sum Rule: || Z*(ASR) - Z*(orig)|| = 0.774789E-01 Acoustic Sum Rule: ||dyn(ASR) - dyn(orig)||= 0.560151E-03 A direction for q was not specified:TO-LO splitting will be absent Polarizability (A^3 units) multiply by 0.976634 for Clausius-Mossotti correction 2.856583 0.000000 0.000000 0.000000 2.856583 0.000000 0.000000 0.000000 2.856583 IR cross sections are in (D/A)^2/amu units # mode [cm-1] [THz] IR 1 0.00 0.0000 0.0000 2 0.00 0.0000 0.0000 3 0.00 0.0000 0.0000 4 0.00 0.0000 0.0000 5 0.00 0.0000 0.0000 6 0.00 0.0000 0.0000 7 1218.56 36.5315 0.3508 8 1218.56 36.5315 0.3508 9 1218.56 36.5315 0.3508 10 1450.04 43.4710 0.0000 11 1450.04 43.4710 0.0000 12 2928.26 87.7871 0.0000 13 3054.99 91.5864 0.3195 14 3054.99 91.5864 0.3195 15 3054.99 91.5864 0.3195 PHonon/examples/example12/reference/ch4.nm.out0000644000700200004540000004533212053145632020460 0ustar marsamoscm Program PHONON v.4.1CVS starts ... Today is 18Sep2008 at 15:11:16 Parallel version (MPI) Number of processors in use: 1 Ultrasoft (Vanderbilt) Pseudopotentials WARNING: Pseudopotential # 1 file : H.pz-vbc.UPF WARNING: WFC # 1(1S) IS NOT CORRECTLY NORMALIZED: norm= 0.999997 WARNING: WFC HAS BEEN NOW RENORMALIZED ! WARNING: Pseudopotential # 2 file : C.pz-rrkjus.UPF WARNING: WFC # 1(2S) IS NOT CORRECTLY NORMALIZED: norm= 0.934380 WARNING: WFC HAS BEEN NOW RENORMALIZED ! Planes per process (thick) : nr3 = 48 npp = 48 ncplane = 2304 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 48 1789 57051 48 1789 57051 437 7123 negative rho (up, down): 0.790E-02 0.000E+00 bravais-lattice index = 1 lattice parameter (a_0) = 15.0000 a.u. unit-cell volume = 3375.0000 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 2 kinetic-energy cut-off = 25.0000 Ry charge density cut-off = 100.0000 Ry convergence threshold = 4.0E-17 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 15.00000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( 1.0000 0.0000 0.0000 ) a(2) = ( 0.0000 1.0000 0.0000 ) a(3) = ( 0.0000 0.0000 1.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( 1.0000 0.0000 0.0000 ) b(2) = ( 0.0000 1.0000 0.0000 ) b(3) = ( 0.0000 0.0000 1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 H 1.0000 tau( 1) = ( 0.08073 0.08073 0.08073 ) 2 H 1.0000 tau( 2) = ( -0.08073 -0.08073 0.08073 ) 3 H 1.0000 tau( 3) = ( 0.08073 -0.08073 -0.08073 ) 4 H 1.0000 tau( 4) = ( -0.08073 0.08073 -0.08073 ) 5 C 12.0000 tau( 5) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 25 Sym.Ops. (with q -> -q+G ) G cutoff = 569.9317 ( 57051 G-vectors) FFT grid: ( 48, 48, 48) number of k points= 1 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 PseudoPot. # 1 for H read from file H.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 1.0 Generated by new atomic code, or converted to UPF format Using radial grid of 131 points, 0 beta functions with: PseudoPot. # 2 for C read from file C.pz-rrkjus.UPF Pseudo is Ultrasoft, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1425 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients Electric field: Dielectric constant and polarizability Born effective charges in two ways Atomic displacements: There are 15 irreducible representations Representation 1 1 modes - To be done Representation 2 1 modes - To be done Representation 3 1 modes - To be done Representation 4 1 modes - Calculated using symmetry Representation 5 1 modes - Calculated using symmetry Representation 6 1 modes - Calculated using symmetry Representation 7 1 modes - Calculated using symmetry Representation 8 1 modes - Calculated using symmetry Representation 9 1 modes - Calculated using symmetry Representation 10 1 modes - Calculated using symmetry Representation 11 1 modes - Calculated using symmetry Representation 12 1 modes - Calculated using symmetry Representation 13 1 modes - Calculated using asr Representation 14 1 modes - Calculated using asr Representation 15 1 modes - Calculated using asr PHONON : 6.19s CPU time, 6.38s wall time Alpha used in Ewald sum = 1.0000 Electric Fields Calculation iter # 1 total cpu time : 10.3 secs av.it.: 6.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.526E-07 iter # 2 total cpu time : 12.5 secs av.it.: 11.0 thresh= 0.229E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.407E-08 iter # 3 total cpu time : 14.6 secs av.it.: 10.0 thresh= 0.638E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.278E-09 iter # 4 total cpu time : 16.6 secs av.it.: 10.0 thresh= 0.167E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.874E-12 iter # 5 total cpu time : 18.8 secs av.it.: 11.0 thresh= 0.935E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.581E-14 iter # 6 total cpu time : 20.9 secs av.it.: 10.0 thresh= 0.762E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.694E-16 iter # 7 total cpu time : 22.9 secs av.it.: 11.0 thresh= 0.833E-09 alpha_mix = 0.700 |ddv_scf|^2 = 0.515E-18 End of electric fields calculation Dielectric constant in cartesian axis ( 1.071776048 0.000000000 0.000000000 ) ( 0.000000000 1.071776048 0.000000000 ) ( 0.000000000 0.000000000 1.071776048 ) Polarizability (a.u.)^3 polarizability (A^3) 19.28 0.00 0.00 2.8566 0.0000 0.0000 0.00 19.28 0.00 0.0000 2.8566 0.0000 0.00 0.00 19.28 0.0000 0.0000 2.8566 Effective charges (d Force / dE) in cartesian axis atom 1 H Ex ( 0.03173 -0.05950 -0.05950 ) Ey ( -0.05950 0.03173 -0.05950 ) Ez ( -0.05950 -0.05950 0.03173 ) atom 2 H Ex ( 0.03173 -0.05950 0.05950 ) Ey ( -0.05950 0.03173 0.05950 ) Ez ( 0.05950 0.05950 0.03173 ) atom 3 H Ex ( 0.03173 0.05950 0.05950 ) Ey ( 0.05950 0.03173 -0.05950 ) Ez ( 0.05950 -0.05950 0.03173 ) atom 4 H Ex ( 0.03173 0.05950 -0.05950 ) Ey ( 0.05950 0.03173 0.05950 ) Ez ( -0.05950 0.05950 0.03173 ) atom 5 C Ex ( -0.02689 0.00000 0.00000 ) Ey ( 0.00000 -0.02689 0.00000 ) Ez ( 0.00000 0.00000 -0.02689 ) Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 25.5 secs av.it.: 5.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.143E-07 iter # 2 total cpu time : 26.3 secs av.it.: 11.0 thresh= 0.120E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.682E-08 iter # 3 total cpu time : 27.0 secs av.it.: 9.0 thresh= 0.826E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.719E-10 iter # 4 total cpu time : 27.8 secs av.it.: 11.0 thresh= 0.848E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.109E-10 iter # 5 total cpu time : 28.5 secs av.it.: 10.0 thresh= 0.330E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.641E-12 iter # 6 total cpu time : 29.2 secs av.it.: 10.0 thresh= 0.800E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.884E-14 iter # 7 total cpu time : 29.9 secs av.it.: 9.0 thresh= 0.940E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.835E-16 iter # 8 total cpu time : 30.7 secs av.it.: 10.0 thresh= 0.914E-09 alpha_mix = 0.700 |ddv_scf|^2 = 0.389E-17 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 31.4 secs av.it.: 5.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.145E-07 iter # 2 total cpu time : 32.2 secs av.it.: 11.0 thresh= 0.120E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.704E-08 iter # 3 total cpu time : 32.9 secs av.it.: 9.0 thresh= 0.839E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.645E-10 iter # 4 total cpu time : 33.7 secs av.it.: 11.0 thresh= 0.803E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.111E-10 iter # 5 total cpu time : 34.4 secs av.it.: 10.0 thresh= 0.333E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.637E-12 iter # 6 total cpu time : 35.1 secs av.it.: 9.0 thresh= 0.798E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.519E-14 iter # 7 total cpu time : 35.8 secs av.it.: 10.0 thresh= 0.720E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.684E-16 iter # 8 total cpu time : 36.6 secs av.it.: 10.0 thresh= 0.827E-09 alpha_mix = 0.700 |ddv_scf|^2 = 0.428E-18 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 37.3 secs av.it.: 5.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.145E-07 iter # 2 total cpu time : 38.1 secs av.it.: 11.0 thresh= 0.120E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.704E-08 iter # 3 total cpu time : 38.8 secs av.it.: 9.0 thresh= 0.839E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.644E-10 iter # 4 total cpu time : 39.5 secs av.it.: 11.0 thresh= 0.803E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.109E-10 iter # 5 total cpu time : 40.3 secs av.it.: 10.0 thresh= 0.330E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.617E-12 iter # 6 total cpu time : 41.0 secs av.it.: 9.0 thresh= 0.785E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.512E-14 iter # 7 total cpu time : 41.7 secs av.it.: 10.0 thresh= 0.716E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.677E-16 iter # 8 total cpu time : 42.4 secs av.it.: 10.0 thresh= 0.823E-09 alpha_mix = 0.700 |ddv_scf|^2 = 0.428E-18 End of self-consistent calculation Convergence has been achieved Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Dielectric constant in cartesian axis ( 1.07178 0.00000 0.00000 ) ( 0.00000 1.07178 0.00000 ) ( 0.00000 0.00000 1.07178 ) Effective charges (d Force / dE) in cartesian axis atom 1 H Ex ( 0.03173 -0.05950 -0.05950 ) Ey ( -0.05950 0.03173 -0.05950 ) Ez ( -0.05950 -0.05950 0.03173 ) atom 2 H Ex ( 0.03173 -0.05950 0.05950 ) Ey ( -0.05950 0.03173 0.05950 ) Ez ( 0.05950 0.05950 0.03173 ) atom 3 H Ex ( 0.03173 0.05950 0.05950 ) Ey ( 0.05950 0.03173 -0.05950 ) Ez ( 0.05950 -0.05950 0.03173 ) atom 4 H Ex ( 0.03173 0.05950 -0.05950 ) Ey ( 0.05950 0.03173 0.05950 ) Ez ( -0.05950 0.05950 0.03173 ) atom 5 C Ex ( -0.02689 0.00000 0.00000 ) Ey ( 0.00000 -0.02689 0.00000 ) Ez ( 0.00000 0.00000 -0.02689 ) Effective charges (d P / du) in cartesian axis atom 1 H Px ( 0.03173 -0.05950 -0.05950 ) Py ( -0.05950 0.03172 -0.05950 ) Pz ( -0.05950 -0.05950 0.03172 ) atom 2 H Px ( 0.03173 -0.05950 0.05950 ) Py ( -0.05950 0.03172 0.05950 ) Pz ( 0.05950 0.05950 0.03172 ) atom 3 H Px ( 0.03173 0.05950 0.05950 ) Py ( 0.05950 0.03172 -0.05950 ) Pz ( 0.05950 -0.05950 0.03172 ) atom 4 H Px ( 0.03173 0.05950 -0.05950 ) Py ( 0.05950 0.03172 0.05950 ) Pz ( -0.05950 0.05950 0.03172 ) atom 5 C Px ( -0.12690 0.00000 0.00000 ) Py ( 0.00000 -0.12690 0.00000 ) Pz ( 0.00000 0.00000 -0.12690 ) Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** omega( 1) = -0.006595 [THz] = -0.220001 [cm-1] omega( 2) = -0.006573 [THz] = -0.219265 [cm-1] omega( 3) = -0.006364 [THz] = -0.212266 [cm-1] omega( 4) = 0.952757 [THz] = 31.780760 [cm-1] omega( 5) = 0.953518 [THz] = 31.806156 [cm-1] omega( 6) = 0.953521 [THz] = 31.806263 [cm-1] omega( 7) = 36.532051 [THz] = 1218.586155 [cm-1] omega( 8) = 36.532052 [THz] = 1218.586184 [cm-1] omega( 9) = 36.532099 [THz] = 1218.587759 [cm-1] omega(10) = 43.470838 [THz] = 1450.040700 [cm-1] omega(11) = 43.470853 [THz] = 1450.041206 [cm-1] omega(12) = 87.786754 [THz] = 2928.270365 [cm-1] omega(13) = 91.590811 [THz] = 3055.160897 [cm-1] omega(14) = 91.590827 [THz] = 3055.161425 [cm-1] omega(15) = 91.590827 [THz] = 3055.161437 [cm-1] ************************************************************************** Mode symmetry, T_d (-43m) point group: omega( 7 - 9) = 1218.6 [cm-1] --> T_2 G_15 P_4 I+R omega( 10 - 11) = 1450.0 [cm-1] --> E G_12 P_3 R omega( 12 - 12) = 2928.3 [cm-1] --> A_1 G_1 P_1 R omega( 13 - 15) = 3055.2 [cm-1] --> T_2 G_15 P_4 I+R ************************************************************************** PWSCF : 41.43s CPU Called by init_run: Called by electrons: v_of_rho : 0.03s CPU newd : 0.08s CPU Called by c_bands: init_us_2 : 0.17s CPU ( 46 calls, 0.004 s avg) Called by *egterg: s_psi : 0.91s CPU ( 1167 calls, 0.001 s avg) Called by h_psi: add_vuspsi : 0.50s CPU ( 558 calls, 0.001 s avg) General routines calbec : 1.23s CPU ( 1687 calls, 0.001 s avg) cft3s : 20.04s CPU ( 5328 calls, 0.004 s avg) davcio : 0.02s CPU ( 659 calls, 0.000 s avg) Parallel routines PHONON : 42.63s CPU time, 46.52s wall time INITIALIZATION: phq_setup : 0.03s CPU phq_init : 4.95s CPU phq_init : 4.95s CPU init_vloc : 0.02s CPU ( 2 calls, 0.012 s avg) init_us_1 : 0.58s CPU newd : 0.08s CPU dvanqq : 1.67s CPU drho : 1.92s CPU cmpt_qdipol : 0.00s CPU DIELECTRIC CONSTANT AND EFFECTIVE CHARGES: solve_e : 16.46s CPU dielec : 0.00s CPU zstar_eu : 2.02s CPU DYNAMICAL MATRIX: dynmat0 : 0.28s CPU phqscf : 17.67s CPU dynmatrix : 0.00s CPU phqscf : 17.67s CPU solve_linter : 17.08s CPU ( 3 calls, 5.692 s avg) drhodv : 0.44s CPU ( 3 calls, 0.146 s avg) add_zstar_ue : 0.01s CPU ( 3 calls, 0.004 s avg) add_zstar_us : 0.10s CPU ( 3 calls, 0.033 s avg) dynmat0 : 0.28s CPU dynmat_us : 0.12s CPU d2ionq : 0.16s CPU dynmat_us : 0.12s CPU addusdynmat : 0.00s CPU phqscf : 17.67s CPU solve_linter : 17.08s CPU ( 3 calls, 5.692 s avg) solve_linter : 17.08s CPU ( 3 calls, 5.692 s avg) dvqpsi_us : 0.84s CPU ( 18 calls, 0.047 s avg) ortho : 0.06s CPU ( 24 calls, 0.003 s avg) cgsolve : 20.24s CPU ( 48 calls, 0.422 s avg) incdrhoscf : 1.96s CPU ( 48 calls, 0.041 s avg) addusddens : 3.36s CPU ( 39 calls, 0.086 s avg) vpsifft : 0.71s CPU ( 21 calls, 0.034 s avg) dv_of_drho : 1.43s CPU ( 48 calls, 0.030 s avg) mix_pot : 0.84s CPU ( 31 calls, 0.027 s avg) newdq : 3.71s CPU ( 31 calls, 0.120 s avg) adddvscf : 0.03s CPU ( 39 calls, 0.001 s avg) drhodvus : 0.03s CPU ( 3 calls, 0.011 s avg) dvqpsi_us : 0.84s CPU ( 18 calls, 0.047 s avg) dvqpsi_us_on : 0.02s CPU ( 18 calls, 0.001 s avg) cgsolve : 20.24s CPU ( 48 calls, 0.422 s avg) ch_psi : 19.56s CPU ( 558 calls, 0.035 s avg) ch_psi : 19.56s CPU ( 558 calls, 0.035 s avg) h_psiq : 17.76s CPU ( 558 calls, 0.032 s avg) last : 1.63s CPU ( 558 calls, 0.003 s avg) h_psiq : 17.76s CPU ( 558 calls, 0.032 s avg) firstfft : 7.54s CPU ( 2044 calls, 0.004 s avg) secondfft : 7.78s CPU ( 2044 calls, 0.004 s avg) add_vuspsi : 0.50s CPU ( 558 calls, 0.001 s avg) incdrhoscf : 1.96s CPU ( 48 calls, 0.041 s avg) addusdbec : 0.06s CPU ( 63 calls, 0.001 s avg) drhodvus : 0.03s CPU ( 3 calls, 0.011 s avg) General routines calbec : 1.23s CPU ( 1687 calls, 0.001 s avg) cft3s : 20.04s CPU ( 5328 calls, 0.004 s avg) davcio : 0.02s CPU ( 659 calls, 0.000 s avg) write_rec : 0.44s CPU ( 34 calls, 0.013 s avg) PHonon/examples/example12/reference/dynmat.out0000644000700200004540000001532512053145632020664 0ustar marsamoscm diagonalizing the dynamical matrix ... q = 0.0000 0.0000 0.0000 ************************************************************************** omega( 1) = -0.000002 [THz] = -0.000057 [cm-1] ( 0.012339 0.000000 0.013924 0.000000 -0.032362 0.000000 ) ( 0.196642 0.000000 -0.032413 0.000000 -0.170328 0.000000 ) ( 0.418375 0.000000 -0.254146 0.000000 0.105603 0.000000 ) ( -0.393696 0.000000 0.060261 0.000000 0.420010 0.000000 ) ( -0.171964 0.000000 0.281994 0.000000 -0.484735 0.000000 ) omega( 2) = -0.000001 [THz] = -0.000027 [cm-1] ( -0.044826 0.000000 0.048874 0.000000 -0.007257 0.000000 ) ( 0.317502 0.000000 -0.406016 0.000000 0.085305 0.000000 ) ( -0.321308 0.000000 0.232794 0.000000 -0.099819 0.000000 ) ( 0.231656 0.000000 0.503765 0.000000 0.171151 0.000000 ) ( -0.407154 0.000000 -0.135045 0.000000 -0.185666 0.000000 ) omega( 3) = 0.000000 [THz] = -0.000012 [cm-1] ( 0.020051 0.000000 0.184275 0.000000 0.031969 0.000000 ) ( -0.329916 0.000000 0.140006 0.000000 0.426205 0.000000 ) ( -0.012978 0.000000 -0.176932 0.000000 -0.362267 0.000000 ) ( 0.053079 0.000000 0.228545 0.000000 0.043210 0.000000 ) ( 0.370017 0.000000 0.545483 0.000000 0.020728 0.000000 ) omega( 4) = 0.000000 [THz] = -0.000008 [cm-1] ( 0.083096 0.000000 0.131652 0.000000 -0.088715 0.000000 ) ( 0.260444 0.000000 0.359206 0.000000 -0.493617 0.000000 ) ( 0.120556 0.000000 0.499094 0.000000 0.316187 0.000000 ) ( 0.045637 0.000000 -0.095902 0.000000 -0.278809 0.000000 ) ( -0.094251 0.000000 -0.235790 0.000000 0.101379 0.000000 ) omega( 5) = 0.000000 [THz] = 0.000008 [cm-1] ( 0.321542 0.000000 -0.059495 0.000000 0.127979 0.000000 ) ( 0.490690 0.000000 -0.367943 0.000000 0.267280 0.000000 ) ( 0.155404 0.000000 -0.032657 0.000000 -0.011321 0.000000 ) ( 0.487681 0.000000 0.248954 0.000000 0.270289 0.000000 ) ( 0.152394 0.000000 -0.086333 0.000000 -0.014331 0.000000 ) omega( 6) = 0.000001 [THz] = 0.000027 [cm-1] ( 0.068412 0.000000 -0.067808 0.000000 -0.256076 0.000000 ) ( -0.134541 0.000000 -0.259735 0.000000 0.138805 0.000000 ) ( -0.144750 0.000000 -0.249526 0.000000 -0.650957 0.000000 ) ( 0.281574 0.000000 0.124120 0.000000 -0.277310 0.000000 ) ( 0.271365 0.000000 0.113911 0.000000 -0.234842 0.000000 ) omega( 7) = 22.213628 [THz] = 740.971800 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( -0.406397 0.000000 0.169570 0.000000 0.236827 0.000000 ) ( 0.406397 0.000000 -0.169570 0.000000 0.236827 0.000000 ) ( 0.406397 0.000000 0.169570 0.000000 -0.236827 0.000000 ) ( -0.406397 0.000000 -0.169570 0.000000 -0.236827 0.000000 ) omega( 8) = 22.213628 [THz] = 740.971800 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( 0.038831 0.000000 -0.371366 0.000000 0.332535 0.000000 ) ( -0.038831 0.000000 0.371366 0.000000 0.332535 0.000000 ) ( -0.038831 0.000000 -0.371366 0.000000 -0.332535 0.000000 ) ( 0.038831 0.000000 0.371366 0.000000 -0.332535 0.000000 ) omega( 9) = 27.100260 [THz] = 903.973390 [cm-1] ( -0.050531 0.000000 -0.018328 0.000000 0.013577 0.000000 ) ( 0.332814 0.000000 -0.021453 0.000000 -0.372432 0.000000 ) ( 0.223244 0.000000 -0.131024 0.000000 0.183289 0.000000 ) ( 0.480727 0.000000 0.276784 0.000000 -0.224520 0.000000 ) ( 0.371156 0.000000 0.386355 0.000000 0.035376 0.000000 ) omega(10) = 27.100260 [THz] = 903.973390 [cm-1] ( 0.012794 0.000000 0.004543 0.000000 0.053752 0.000000 ) ( 0.146109 0.000000 0.236887 0.000000 -0.304462 0.000000 ) ( -0.287694 0.000000 -0.196916 0.000000 -0.444381 0.000000 ) ( 0.109448 0.000000 -0.300173 0.000000 -0.341124 0.000000 ) ( -0.324356 0.000000 0.133630 0.000000 -0.407720 0.000000 ) omega(11) = 27.100260 [THz] = 903.973390 [cm-1] ( -0.018882 0.000000 0.052125 0.000000 0.000089 0.000000 ) ( 0.342226 0.000000 -0.438926 0.000000 0.133523 0.000000 ) ( 0.341506 0.000000 -0.439646 0.000000 -0.134767 0.000000 ) ( -0.078451 0.000000 -0.287259 0.000000 -0.287154 0.000000 ) ( -0.079172 0.000000 -0.286539 0.000000 0.285910 0.000000 ) omega(12) = 75.528804 [THz] = 2519.386447 [cm-1] ( 0.007948 0.000000 0.032917 0.000000 -0.024448 0.000000 ) ( -0.113589 0.000000 -0.115846 0.000000 -0.110660 0.000000 ) ( -0.449773 0.000000 -0.452030 0.000000 0.451264 0.000000 ) ( 0.339045 0.000000 -0.342739 0.000000 0.341974 0.000000 ) ( 0.002862 0.000000 -0.006556 0.000000 -0.001370 0.000000 ) omega(13) = 75.528804 [THz] = 2519.386447 [cm-1] ( -0.035455 0.000000 -0.006992 0.000000 -0.020940 0.000000 ) ( 0.439014 0.000000 0.436441 0.000000 0.437702 0.000000 ) ( 0.151073 0.000000 0.148500 0.000000 -0.145975 0.000000 ) ( 0.342869 0.000000 -0.339032 0.000000 0.341557 0.000000 ) ( 0.054928 0.000000 -0.051090 0.000000 -0.049830 0.000000 ) omega(14) = 75.528804 [THz] = 2519.386447 [cm-1] ( -0.020596 0.000000 0.024739 0.000000 0.026612 0.000000 ) ( -0.209589 0.000000 -0.213688 0.000000 -0.213857 0.000000 ) ( 0.156350 0.000000 0.152252 0.000000 -0.156894 0.000000 ) ( 0.130587 0.000000 -0.130961 0.000000 0.126319 0.000000 ) ( 0.496527 0.000000 -0.496901 0.000000 -0.497070 0.000000 ) omega(15) = 82.473298 [THz] = 2751.031376 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( -0.288675 0.000000 -0.288675 0.000000 -0.288675 0.000000 ) ( 0.288675 0.000000 0.288675 0.000000 -0.288675 0.000000 ) ( 0.288675 0.000000 -0.288675 0.000000 0.288675 0.000000 ) ( -0.288675 0.000000 0.288675 0.000000 0.288675 0.000000 ) ************************************************************************** PHonon/examples/example12/reference/sih4.scf.out0000644000700200004540000002477412053145632021021 0ustar marsamoscm Program PWSCF v.4.1a starts ... Today is 10Jul2009 at 18:40:38 Parallel version (MPI) Number of processors in use: 1 For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW Current dimensions of program pwscf are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Waiting for input... file H.pz-vbc.UPF: wavefunction(s) 1S renormalized gamma-point specific algorithms are used Subspace diagonalization in iterative solution of the eigenvalue problem: Too few procs for parallel algorithm we need at least 4 procs per pool a serial algorithm will be used Planes per process (thick) : nr3 = 24 npp = 24 ncplane = 576 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 24 313 3719 24 313 3719 85 459 Title: Test Silane SiH4 gamma only bravais-lattice index = 2 lattice parameter (a_0) = 12.0000 a.u. unit-cell volume = 432.0000 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 12.000000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Si read from file Si.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 431 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for H read from file H.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 1.0 Generated by new atomic code, or converted to UPF format Using radial grid of 131 points, 0 beta functions with: atomic species valence mass pseudopotential Si 4.00 28.08600 Si( 1.00) H 1.00 1.00800 H ( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 H tau( 2) = ( 0.1285307 0.1285307 0.1285307 ) 3 H tau( 3) = ( -0.1285307 -0.1285307 0.1285307 ) 4 H tau( 4) = ( -0.1285307 0.1285307 -0.1285307 ) 5 H tau( 5) = ( 0.1285307 -0.1285307 -0.1285307 ) number of k points= 1 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 G cutoff = 233.4440 ( 1860 G-vectors) FFT grid: ( 24, 24, 24) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 230, 4) NL pseudopotentials 0.01 Mb ( 230, 4) Each V/rho on FFT grid 0.21 Mb ( 13824) Each G-vector array 0.01 Mb ( 1860) G-vector shells 0.00 Mb ( 80) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.03 Mb ( 230, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 4, 4) Arrays for rho mixing 1.69 Mb ( 13824, 8) Initial potential from superposition of free atoms starting charge 7.99940, renormalised to 8.00000 Starting wfc are 8 atomic wfcs total cpu time spent up to now is 0.09 secs per-process dynamical memory: 6.9 Mb Self-consistent Calculation iteration # 1 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 0.10 secs total energy = -11.96447958 Ry Harris-Foulkes estimate = -12.15375573 Ry estimated scf accuracy < 0.40362829 Ry iteration # 2 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-03, avg # of iterations = 2.0 total cpu time spent up to now is 0.12 secs total energy = -11.99834191 Ry Harris-Foulkes estimate = -12.00450226 Ry estimated scf accuracy < 0.01536778 Ry iteration # 3 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-04, avg # of iterations = 2.0 total cpu time spent up to now is 0.13 secs total energy = -11.99930781 Ry Harris-Foulkes estimate = -11.99942172 Ry estimated scf accuracy < 0.00052994 Ry iteration # 4 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.62E-06, avg # of iterations = 2.0 total cpu time spent up to now is 0.15 secs total energy = -11.99941213 Ry Harris-Foulkes estimate = -11.99943542 Ry estimated scf accuracy < 0.00005983 Ry iteration # 5 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.48E-07, avg # of iterations = 2.0 total cpu time spent up to now is 0.16 secs total energy = -11.99940499 Ry Harris-Foulkes estimate = -11.99945445 Ry estimated scf accuracy < 0.00009377 Ry iteration # 6 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.48E-07, avg # of iterations = 2.0 total cpu time spent up to now is 0.18 secs total energy = -11.99942063 Ry Harris-Foulkes estimate = -11.99942076 Ry estimated scf accuracy < 0.00000038 Ry iteration # 7 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.71E-09, avg # of iterations = 2.0 total cpu time spent up to now is 0.19 secs total energy = -11.99942078 Ry Harris-Foulkes estimate = -11.99942083 Ry estimated scf accuracy < 0.00000012 Ry iteration # 8 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-09, avg # of iterations = 1.0 total cpu time spent up to now is 0.21 secs total energy = -11.99942078 Ry Harris-Foulkes estimate = -11.99942079 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-10, avg # of iterations = 2.0 total cpu time spent up to now is 0.22 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 230 PWs) bands (ev): -9.6573 -2.6322 -2.6322 -2.6322 ! total energy = -11.99942082 Ry Harris-Foulkes estimate = -11.99942083 Ry estimated scf accuracy < 7.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -3.08023726 Ry hartree contribution = 3.68106168 Ry xc contribution = -5.25811925 Ry ewald contribution = -7.34212599 Ry convergence has been achieved in 9 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00001883 0.00001883 0.00001883 atom 3 type 2 force = -0.00001883 -0.00001883 0.00001883 atom 4 type 2 force = -0.00001883 0.00001883 -0.00001883 atom 5 type 2 force = 0.00001883 -0.00001883 -0.00001883 Total force = 0.000065 Total SCF correction = 0.000044 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 149.05 0.00101325 0.00000000 0.00000000 149.05 0.00 0.00 0.00000000 0.00101325 0.00000000 0.00 149.05 0.00 0.00000000 0.00000000 0.00101325 0.00 0.00 149.05 Writing output data file sih4.save PWSCF : 0.30s CPU time, 0.43s wall time init_run : 0.05s CPU electrons : 0.13s CPU forces : 0.00s CPU stress : 0.01s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.01s CPU Called by electrons: c_bands : 0.05s CPU ( 9 calls, 0.005 s avg) sum_band : 0.03s CPU ( 9 calls, 0.003 s avg) v_of_rho : 0.03s CPU ( 10 calls, 0.003 s avg) mix_rho : 0.01s CPU ( 9 calls, 0.001 s avg) Called by c_bands: init_us_2 : 0.00s CPU ( 19 calls, 0.000 s avg) regterg : 0.05s CPU ( 9 calls, 0.005 s avg) Called by *egterg: h_psi : 0.05s CPU ( 27 calls, 0.002 s avg) g_psi : 0.00s CPU ( 17 calls, 0.000 s avg) rdiaghg : 0.00s CPU ( 26 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.00s CPU ( 27 calls, 0.000 s avg) General routines calbec : 0.00s CPU ( 32 calls, 0.000 s avg) cft3s : 0.07s CPU ( 161 calls, 0.000 s avg) davcio : 0.00s CPU ( 9 calls, 0.000 s avg) Parallel routines PHonon/examples/example12/reference/ch4.scf.out0000644000700200004540000003650112053145632020617 0ustar marsamoscm Program PWSCF v.4.1a starts ... Today is 10Jul2009 at 18:40:40 Parallel version (MPI) Number of processors in use: 1 For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW Current dimensions of program pwscf are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Waiting for input... file H.pz-vbc.UPF: wavefunction(s) 1S renormalized file C.pz-rrkjus.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: Too few procs for parallel algorithm we need at least 4 procs per pool a serial algorithm will be used Planes per process (thick) : nr3 = 48 npp = 48 ncplane = 2304 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 48 1789 57051 48 1789 57051 437 7123 bravais-lattice index = 1 lattice parameter (a_0) = 15.0000 a.u. unit-cell volume = 3375.0000 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 25.0000 Ry charge density cutoff = 100.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.5000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 15.000000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for H read from file H.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 1.0 Generated by new atomic code, or converted to UPF format Using radial grid of 131 points, 0 beta functions with: PseudoPot. # 2 for C read from file C.pz-rrkjus.UPF Pseudo is Ultrasoft, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1425 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential H 1.00 1.00000 H ( 1.00) C 4.00 12.00000 C ( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 H tau( 1) = ( 0.0807289 0.0807289 0.0807289 ) 2 H tau( 2) = ( -0.0807289 -0.0807289 0.0807289 ) 3 H tau( 3) = ( 0.0807289 -0.0807289 -0.0807289 ) 4 H tau( 4) = ( -0.0807289 0.0807289 -0.0807289 ) 5 C tau( 5) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 1 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 G cutoff = 569.9317 ( 57051 G-vectors) FFT grid: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.43 Mb ( 7123, 4) NL pseudopotentials 0.87 Mb ( 7123, 8) Each V/rho on FFT grid 1.69 Mb ( 110592) Each G-vector array 0.44 Mb ( 57051) G-vector shells 0.00 Mb ( 477) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.74 Mb ( 7123, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) Arrays for rho mixing 13.50 Mb ( 110592, 8) Initial potential from superposition of free atoms Check: negative starting charge= -0.004620 starting charge 7.99985, renormalised to 8.00000 negative rho (up, down): 0.462E-02 0.000E+00 Starting wfc are 8 atomic wfcs total cpu time spent up to now is 1.03 secs per-process dynamical memory: 56.1 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 0.644E-02 0.000E+00 total cpu time spent up to now is 1.44 secs total energy = -15.82654419 Ry Harris-Foulkes estimate = -16.28300531 Ry estimated scf accuracy < 0.77422841 Ry iteration # 2 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 9.68E-03, avg # of iterations = 2.0 negative rho (up, down): 0.641E-02 0.000E+00 total cpu time spent up to now is 1.85 secs total energy = -15.99716127 Ry Harris-Foulkes estimate = -16.01806469 Ry estimated scf accuracy < 0.05015280 Ry iteration # 3 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 6.27E-04, avg # of iterations = 2.0 negative rho (up, down): 0.826E-02 0.000E+00 total cpu time spent up to now is 2.26 secs total energy = -15.99958997 Ry Harris-Foulkes estimate = -16.00495980 Ry estimated scf accuracy < 0.01279607 Ry iteration # 4 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.60E-04, avg # of iterations = 2.0 negative rho (up, down): 0.758E-02 0.000E+00 total cpu time spent up to now is 2.68 secs total energy = -15.99991437 Ry Harris-Foulkes estimate = -16.00284721 Ry estimated scf accuracy < 0.00656548 Ry iteration # 5 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 8.21E-05, avg # of iterations = 1.0 negative rho (up, down): 0.764E-02 0.000E+00 total cpu time spent up to now is 3.06 secs total energy = -16.00024028 Ry Harris-Foulkes estimate = -16.00030344 Ry estimated scf accuracy < 0.00028958 Ry iteration # 6 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.62E-06, avg # of iterations = 3.0 negative rho (up, down): 0.778E-02 0.000E+00 total cpu time spent up to now is 3.53 secs total energy = -16.00035963 Ry Harris-Foulkes estimate = -16.00037026 Ry estimated scf accuracy < 0.00002499 Ry iteration # 7 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.12E-07, avg # of iterations = 3.0 negative rho (up, down): 0.785E-02 0.000E+00 total cpu time spent up to now is 4.01 secs total energy = -16.00036605 Ry Harris-Foulkes estimate = -16.00036760 Ry estimated scf accuracy < 0.00001715 Ry iteration # 8 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.14E-07, avg # of iterations = 1.0 negative rho (up, down): 0.784E-02 0.000E+00 total cpu time spent up to now is 4.41 secs total energy = -16.00036276 Ry Harris-Foulkes estimate = -16.00036720 Ry estimated scf accuracy < 0.00001594 Ry iteration # 9 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.99E-07, avg # of iterations = 1.0 negative rho (up, down): 0.785E-02 0.000E+00 total cpu time spent up to now is 4.83 secs total energy = -16.00036198 Ry Harris-Foulkes estimate = -16.00036311 Ry estimated scf accuracy < 0.00000609 Ry iteration # 10 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 7.62E-08, avg # of iterations = 1.0 negative rho (up, down): 0.785E-02 0.000E+00 total cpu time spent up to now is 5.25 secs total energy = -16.00036244 Ry Harris-Foulkes estimate = -16.00036242 Ry estimated scf accuracy < 0.00000210 Ry iteration # 11 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.63E-08, avg # of iterations = 1.0 negative rho (up, down): 0.785E-02 0.000E+00 total cpu time spent up to now is 5.66 secs total energy = -16.00036251 Ry Harris-Foulkes estimate = -16.00036253 Ry estimated scf accuracy < 0.00000187 Ry iteration # 12 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.34E-08, avg # of iterations = 1.0 negative rho (up, down): 0.786E-02 0.000E+00 total cpu time spent up to now is 6.08 secs total energy = -16.00036232 Ry Harris-Foulkes estimate = -16.00036253 Ry estimated scf accuracy < 0.00000157 Ry iteration # 13 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.96E-08, avg # of iterations = 1.0 negative rho (up, down): 0.786E-02 0.000E+00 total cpu time spent up to now is 6.50 secs total energy = -16.00036238 Ry Harris-Foulkes estimate = -16.00036234 Ry estimated scf accuracy < 0.00000098 Ry iteration # 14 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.22E-08, avg # of iterations = 1.0 negative rho (up, down): 0.789E-02 0.000E+00 total cpu time spent up to now is 6.91 secs total energy = -16.00036219 Ry Harris-Foulkes estimate = -16.00036238 Ry estimated scf accuracy < 0.00000100 Ry iteration # 15 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.22E-08, avg # of iterations = 1.0 negative rho (up, down): 0.788E-02 0.000E+00 total cpu time spent up to now is 7.33 secs total energy = -16.00036201 Ry Harris-Foulkes estimate = -16.00036222 Ry estimated scf accuracy < 0.00000041 Ry iteration # 16 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 5.18E-09, avg # of iterations = 2.0 negative rho (up, down): 0.787E-02 0.000E+00 total cpu time spent up to now is 7.79 secs total energy = -16.00036227 Ry Harris-Foulkes estimate = -16.00036219 Ry estimated scf accuracy < 0.00000020 Ry iteration # 17 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.53E-09, avg # of iterations = 2.0 negative rho (up, down): 0.789E-02 0.000E+00 total cpu time spent up to now is 8.24 secs total energy = -16.00036215 Ry Harris-Foulkes estimate = -16.00036229 Ry estimated scf accuracy < 0.00000054 Ry iteration # 18 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.53E-09, avg # of iterations = 1.0 negative rho (up, down): 0.790E-02 0.000E+00 total cpu time spent up to now is 8.66 secs total energy = -16.00036215 Ry Harris-Foulkes estimate = -16.00036217 Ry estimated scf accuracy < 0.00000016 Ry iteration # 19 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.97E-09, avg # of iterations = 1.0 negative rho (up, down): 0.791E-02 0.000E+00 total cpu time spent up to now is 9.08 secs total energy = -16.00036211 Ry Harris-Foulkes estimate = -16.00036215 Ry estimated scf accuracy < 0.00000010 Ry iteration # 20 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.25E-09, avg # of iterations = 3.0 negative rho (up, down): 0.790E-02 0.000E+00 total cpu time spent up to now is 9.49 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7123 PWs) bands (ev): -16.4338 -8.9760 -8.9760 -8.9760 ! total energy = -16.00036214 Ry Harris-Foulkes estimate = -16.00036214 Ry estimated scf accuracy < 3.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -35.03981754 Ry hartree contribution = 18.32647231 Ry xc contribution = -6.11308008 Ry ewald contribution = 6.82606317 Ry convergence has been achieved in 20 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00001358 0.00001358 0.00001358 atom 2 type 1 force = -0.00001358 -0.00001358 0.00001358 atom 3 type 1 force = 0.00001358 -0.00001358 -0.00001358 atom 4 type 1 force = -0.00001358 0.00001358 -0.00001358 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000047 Total SCF correction = 0.000033 Writing output data file ch4.save PWSCF : 9.84s CPU time, 10.09s wall time init_run : 0.97s CPU electrons : 8.46s CPU forces : 0.23s CPU Called by init_run: wfcinit : 0.08s CPU potinit : 0.08s CPU Called by electrons: c_bands : 2.33s CPU ( 20 calls, 0.117 s avg) sum_band : 2.41s CPU ( 20 calls, 0.120 s avg) v_of_rho : 0.63s CPU ( 21 calls, 0.030 s avg) newd : 1.73s CPU ( 21 calls, 0.082 s avg) mix_rho : 1.11s CPU ( 20 calls, 0.056 s avg) Called by c_bands: init_us_2 : 0.16s CPU ( 41 calls, 0.004 s avg) cegterg : 2.18s CPU ( 20 calls, 0.109 s avg) Called by *egterg: h_psi : 1.93s CPU ( 53 calls, 0.036 s avg) s_psi : 0.03s CPU ( 53 calls, 0.001 s avg) g_psi : 0.05s CPU ( 32 calls, 0.002 s avg) cdiaghg : 0.01s CPU ( 52 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.04s CPU ( 53 calls, 0.001 s avg) General routines calbec : 0.07s CPU ( 74 calls, 0.001 s avg) cft3s : 2.77s CPU ( 609 calls, 0.005 s avg) davcio : 0.00s CPU ( 20 calls, 0.000 s avg) Parallel routines PHonon/examples/example12/reference/sih4.dyn.out0000644000700200004540000000220312053145632021017 0ustar marsamoscm Reading Dynamical Matrix from file sih4.dyn ...Force constants read ...epsilon and Z* read Acoustic Sum Rule: || Z*(ASR) - Z*(orig)|| = 0.386321E+01 Acoustic Sum Rule: ||dyn(ASR) - dyn(orig)||= 0.345645E-01 A direction for q was not specified:TO-LO splitting will be absent Polarizability (A^3 units) multiply by 0.436605 for Clausius-Mossotti correction 19.720762 0.000000 0.000000 0.000000 19.720762 0.000000 0.000000 0.000000 19.720740 IR cross sections are in (D/A)^2/amu units # mode [cm-1] [THz] IR 1 0.00 0.0000 0.0000 2 0.00 0.0000 0.0000 3 0.00 0.0000 0.0000 4 0.00 0.0000 0.0000 5 0.00 0.0000 0.0000 6 0.00 0.0000 0.0000 7 740.97 22.2136 0.0000 8 740.97 22.2136 0.0000 9 903.97 27.1003 13.3082 10 903.97 27.1003 13.3082 11 903.97 27.1003 13.3082 12 2519.39 75.5288 49.9869 13 2519.39 75.5288 49.9869 14 2519.39 75.5288 49.9869 15 2751.03 82.4733 0.0000 PHonon/examples/example12/reference/sih4.nm.out0000644000700200004540000001133312053145632020643 0ustar marsamoscm Program PHCG v.4.0 starts ... Today is 28Apr2008 at 15:51:38 *** Starting Conjugate Gradient minimization *** *** pol. # 1 : 15 iterations *** pol. # 2 : 15 iterations *** pol. # 3 : 15 iterations ATOMIC_POSITIONS Si 0.000000000 0.000000000 0.000000000 H 0.128530744 0.128530744 0.128530744 H -0.128530744 -0.128530744 0.128530744 H -0.128530744 0.128530744 -0.128530744 H 0.128530744 -0.128530744 -0.128530744 dielectric constant polarizability (A^3) 4.871207 0.000000 0.000000 0.197208E+02 -0.114132E-10 -0.376205E-10 0.000000 4.871207 0.000000 -0.114178E-10 0.197208E+02 -0.422396E-10 0.000000 0.000000 4.871203 -0.376144E-10 -0.422384E-10 0.197207E+02 z*( 1) -0.4487 0.0000 0.0000 0.0000 -0.4487 0.0000 0.0000 0.0000 -0.4487 z*( 2) -1.1347 -0.5787 -0.5787 -0.5787 -1.1347 -0.5787 -0.5787 -0.5787 -1.1347 z*( 3) -1.1347 -0.5787 0.5787 -0.5787 -1.1347 0.5787 0.5787 0.5787 -1.1347 z*( 4) -1.1347 0.5787 -0.5787 0.5787 -1.1347 0.5787 -0.5787 0.5787 -1.1347 z*( 5) -1.1347 0.5787 0.5787 0.5787 -1.1347 -0.5787 0.5787 -0.5787 -1.1347 *** Starting Conjugate Gradient minimization *** d2ion: alpha = 0.50 *** mode # 1 : using asr *** mode # 2 : using asr *** mode # 3 : using asr *** mode # 4 : 14 iterations *** mode # 5 : 14 iterations *** mode # 6 : 14 iterations *** mode # 7 : using symmetry *** mode # 8 : using symmetry *** mode # 9 : using symmetry *** mode # 10 : using symmetry *** mode # 11 : using symmetry *** mode # 12 : using symmetry *** mode # 13 : using symmetry *** mode # 14 : using symmetry *** mode # 15 : using symmetry Symmetry violation sum_ij |D_ij-D_ji| : 0.000390 ASR violation sum_i |D_ij| : 0.000279 diagonalizing the dynamical matrix ... ************************************************************************** omega( 1) =-15.333404 [THz] =-511.470712 [cm-1] omega( 2) =-15.333404 [THz] =-511.470712 [cm-1] omega( 3) =-15.333404 [THz] =-511.470712 [cm-1] omega( 4) = -0.000001 [THz] = -0.000041 [cm-1] omega( 5) = 0.000000 [THz] = 0.000014 [cm-1] omega( 6) = 0.000001 [THz] = 0.000022 [cm-1] omega( 7) = 22.212988 [THz] = 740.950450 [cm-1] omega( 8) = 22.212988 [THz] = 740.950450 [cm-1] omega( 9) = 27.100278 [THz] = 903.973973 [cm-1] omega( 10) = 27.100278 [THz] = 903.973973 [cm-1] omega( 11) = 27.100278 [THz] = 903.973973 [cm-1] omega( 12) = 75.528266 [THz] =2519.368507 [cm-1] omega( 13) = 75.528266 [THz] =2519.368507 [cm-1] omega( 14) = 75.528266 [THz] =2519.368507 [cm-1] omega( 15) = 82.472137 [THz] =2750.992669 [cm-1] ************************************************************************** phcg : 0.67s CPU time, 0.69s wall time cg_readin : 0.19s CPU init_vloc : 0.00s CPU ( 2 calls, 0.001 s avg) cft3 : 0.10s CPU ( 232 calls, 0.000 s avg) v_of_rho : 0.00s CPU v_xc : 0.00s CPU v_h : 0.00s CPU init_us_1 : 0.02s CPU ( 2 calls, 0.011 s avg) cg_setup : 0.01s CPU davcio : 0.00s CPU init_us_2 : 0.00s CPU dvpsi_e : 0.05s CPU ( 3 calls, 0.016 s avg) stres_us31 : 0.00s CPU ( 3 calls, 0.000 s avg) stres_us32 : 0.00s CPU ( 3 calls, 0.000 s avg) stres_us33 : 0.00s CPU ( 3 calls, 0.000 s avg) stres_us34 : 0.00s CPU ( 3 calls, 0.000 s avg) calbec : 0.00s CPU ( 318 calls, 0.000 s avg) cgsolve : 0.37s CPU ( 9 calls, 0.041 s avg) h_h : 0.04s CPU ( 45 calls, 0.001 s avg) vloc_psi : 0.18s CPU ( 186 calls, 0.001 s avg) cft3s : 0.29s CPU ( 1266 calls, 0.000 s avg) add_vuspsi : 0.00s CPU ( 132 calls, 0.000 s avg) solve_e : 0.16s CPU a_h : 0.32s CPU ( 87 calls, 0.004 s avg) dgradcorr : 0.00s CPU ( 87 calls, 0.000 s avg) dielec : 0.01s CPU dvpsi_kb : 0.09s CPU ( 54 calls, 0.002 s avg) solve_ph : 0.24s CPU dynmat_init : 0.00s CPU rhod2vkb : 0.00s CPU drhodv : 0.07s CPU ( 3 calls, 0.024 s avg) rdiaghg : 0.00s CPU PHonon/examples/example12/run_example0000755000700200004540000000757712053145632017160 0ustar marsamoscm#!/bin/sh ############################################################################### ## ## HIGH VERBOSITY EXAMPLE ## ############################################################################### # run from directory where this script is cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname EXAMPLE_DIR=`pwd` # check whether echo has the -e option if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi $ECHO $ECHO "$EXAMPLE_DIR : starting" $ECHO $ECHO "This example shows how to use pw.x and phcg.x to calculate the normal" $ECHO "modes of a molecule (SiH4) at Gamma." $ECHO # set the needed environment variables . ../../../environment_variables # required executables and pseudopotentials BIN_LIST="pw.x phcg.x " PSEUDO_LIST="Si.pz-vbc.UPF H.pz-vbc.UPF C.pz-rrkjus.UPF" $ECHO $ECHO " executables directory: $BIN_DIR" $ECHO " pseudo directory: $PSEUDO_DIR" $ECHO " temporary directory: $TMP_DIR" $ECHO " checking that needed directories and files exist...\c" # check for directories for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do if test ! -d $DIR ; then $ECHO $ECHO "ERROR: $DIR not existent or not a directory" $ECHO "Aborting" exit 1 fi done for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do if test ! -d $DIR ; then mkdir $DIR fi done cd $EXAMPLE_DIR/results # check for executables for FILE in $BIN_LIST ; do if test ! -x $BIN_DIR/$FILE ; then $ECHO $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable" $ECHO "Aborting" exit 1 fi done # check for pseudopotentials for FILE in $PSEUDO_LIST ; do if test ! -r $PSEUDO_DIR/$FILE ; then $ECHO $ECHO "Downloading $FILE to $PSEUDO_DIR...\c" $WGET $PSEUDO_DIR/$FILE $NETWORK_PSEUDO/$FILE 2> /dev/null fi if test $? != 0; then $ECHO $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable" $ECHO "Aborting" exit 1 fi done $ECHO " done" # how to run executables PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX" PHCG_COMMAND="$PARA_PREFIX $BIN_DIR/phcg.x $PARA_POSTFIX" DYNMAT_COMMAND=" $BIN_DIR/dynmat.x" $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO " running phcg.x as: $PHCG_COMMAND" $ECHO " running dynmat.x as: $DYNMAT_COMMAND" $ECHO # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/* $ECHO " done" # self-consistent calculation cat > sih4.scf.in << EOF &control calculation='scf' pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' title='Test Silane SiH4 gamma only' prefix='sih4' tprnfor=.true., tstress=.true. / &system ibrav=2, celldm(1) =12.0, nat=5, ntyp= 2, ecutwfc =16.0 / &electrons mixing_mode='plain' mixing_beta = 0.7, conv_thr = 1.0d-8 / ATOMIC_SPECIES Si 28.086 Si.pz-vbc.UPF H 1.008 H.pz-vbc.UPF ATOMIC_POSITIONS (alat) Si 0.000000000 0.000000000 0.000000000 H 0.128530744 0.128530744 0.128530744 H -0.128530744 -0.128530744 0.128530744 H -0.128530744 0.128530744 -0.128530744 H 0.128530744 -0.128530744 -0.128530744 K_POINTS (gamma) EOF $ECHO " running the scf calculation for SiH4...\c" $PW_COMMAND < sih4.scf.in > sih4.scf.out check_failure $? $ECHO " done" # normal mode calculation for SiH4 cat > sih4.nm.in << EOF normal modes for sih4 &inputph tr2_ph=1.0d-14, prefix='sih4', amass(1)=28.086, amass(2)=1.008, outdir='$TMP_DIR/', epsil=.true., trans=.true., asr=.true. raman=.false. fildyn='sih4.dyn' / 0.0 0.0 0.0 EOF $ECHO " running normal mode calculation for SiH4...\c" $PHCG_COMMAND < sih4.nm.in > sih4.nm.out check_failure $? $ECHO " done" # IR cross sections for SiH4 cat > sih4.dyn.in << EOF &input fildyn='sih4.dyn', asr='zero-dim' / EOF $ECHO " running IR cross section calculation for SiH4...\c" $DYNMAT_COMMAND < sih4.dyn.in > sih4.dyn.out check_failure $? $ECHO " done" $ECHO $ECHO "$EXAMPLE_DIR: done" PHonon/examples/example12/run_xml_example0000755000700200004540000001270612053145632020026 0ustar marsamoscm#!/bin/sh ############################################################################### ## ## HIGH VERBOSITY EXAMPLE ## ############################################################################### # run from directory where this script is cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname EXAMPLE_DIR=`pwd` # check whether echo has the -e option if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi $ECHO $ECHO "$EXAMPLE_DIR : starting" $ECHO $ECHO "This example shows how to use pw.x and phcg.x to calculate the normal" $ECHO "modes of a molecule (SiH4) at Gamma. " $ECHO # set the needed environment variables . ../../../environment_variables # required executables and pseudopotentials BIN_LIST="pw.x phcg.x " PSEUDO_LIST="Si.pz-vbc.UPF H.pz-vbc.UPF C.pz-rrkjus.UPF" $ECHO $ECHO " executables directory: $BIN_DIR" $ECHO " pseudo directory: $PSEUDO_DIR" $ECHO " temporary directory: $TMP_DIR" $ECHO " checking that needed directories and files exist...\c" # check for directories for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do if test ! -d $DIR ; then $ECHO $ECHO "ERROR: $DIR not existent or not a directory" $ECHO "Aborting" exit 1 fi done for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do if test ! -d $DIR ; then mkdir $DIR fi done cd $EXAMPLE_DIR/results # check for executables for FILE in $BIN_LIST ; do if test ! -x $BIN_DIR/$FILE ; then $ECHO $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable" $ECHO "Aborting" exit 1 fi done # check for pseudopotentials for FILE in $PSEUDO_LIST ; do if test ! -r $PSEUDO_DIR/$FILE ; then $ECHO $ECHO "Downloading $FILE to $PSEUDO_DIR...\c" $WGET $PSEUDO_DIR/$FILE \ http://www.quantum-espresso.org/pseudo/1.3/UPF/$FILE 2> /dev/null fi if test $? != 0; then $ECHO $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable" $ECHO "Aborting" exit 1 fi done $ECHO " done" # how to run executables PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX" PHCG_COMMAND="$PARA_PREFIX $BIN_DIR/phcg.x $PARA_POSTFIX" DYNMAT_COMMAND=" $BIN_DIR/dynmat.x" $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO " running phcg.x as: $PHCG_COMMAND" $ECHO " running dynmat.x as: $DYNMAT_COMMAND" $ECHO # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/* $ECHO " done" # self-consistent calculation cat > sih4.scf.xml << EOF 0.0 0.0 0.0 0.0 0.0 28.086 Si.pz-vbc.UPF 1.008 H.pz-vbc.UPF 0.000000000 0.000000000 0.000000000 0.128530744 0.128530744 0.128530744 -0.128530744 -0.128530744 0.128530744 -0.128530744 0.128530744 -0.128530744 0.128530744 -0.128530744 -0.128530744 $PSEUDO_DIR/ $TMP_DIR/ true true 16.0 plain 0.7 1.0d-8 EOF $ECHO " running the scf calculation for SiH4...\c" $PW_COMMAND < sih4.scf.xml > sih4.scf.out check_failure $? $ECHO " done" # normal mode calculation for SiH4 cat > sih4.nm.in << EOF normal modes for sih4 &inputph tr2_ph=1.0d-14, prefix='sih4', amass(1)=28.086, amass(2)=1.008, outdir='$TMP_DIR/', epsil=.true., trans=.true., asr=.true. raman=.false. fildyn='sih4.dyn' / 0.0 0.0 0.0 EOF $ECHO " running normal mode calculation for SiH4...\c" $PHCG_COMMAND < sih4.nm.in > sih4.nm.out check_failure $? $ECHO " done" # IR cross sections for SiH4 cat > sih4.dyn.in << EOF &input fildyn='sih4.dyn', asr='zero-dim' / EOF $ECHO " running IR cross section calculation for SiH4...\c" $DYNMAT_COMMAND < sih4.dyn.in > sih4.dyn.out check_failure $? $ECHO " done" $ECHO $ECHO "$EXAMPLE_DIR: done" PHonon/examples/example12/README0000644000700200004540000000257112053145632015560 0ustar marsamoscm This example shows how to use pw.x and phcg.x to calculate the normal modes of a molecule (SiH4). phcg.x can calculate only phonon modes at q=0, only if the Gamma point (k=0) is used to sum over the Brillouin Zone. 1) make a self-consistent calculation at Gamma. (input=sih4.scf.in, output=sih4.scf.out) Note that you need to specify K_POINTS {Gamma} in order to use Gamma-specific algorithms (i.e. exploit the fact that psi(r) at k=0 are real to keep half of the plane waves and to perform two FFT's at the same time). If you use the alternative syntax, for instance: K_POINTS 1 0. 0. 0. 1. you are NOT using Gamma-specific algorithms. phcg.x expects a file produced by pw.x with Gamma-specific algorithms. 2) make a phonon calculation for the Gamma point. (input=sih4.nm.in, output=sih4.nm.out) Note that the calculation is not intended to be a good one, but just a test one! Rotation modes have negative frequencies. This is a consequence of the supercell approach. Translational modes have zero frequency because the translational Acoustic Sum Rule (ASR) is imposed by construction in the calculation (option asr=.true.) 3) calculate the IR cross section (input=sih4.dyn.in, output=sih4.dyn.out). By applying the appropriate ASR for molecules (option asr='zero-dim') the rotational modes are forced to have zero frequency as well. PHonon/examples/Image_example/0000755000700200004540000000000012053440301015621 5ustar marsamoscmPHonon/examples/Image_example/reference/0000755000700200004540000000000012053440303017561 5ustar marsamoscmPHonon/examples/Image_example/reference/out.3_00000644000700200004540000014571312053145632020715 0ustar marsamoscm Program PHONON v.5.0.1 (svn rev. 9247) starts on 5Aug2012 at 14:31:56 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 8 processors path-images division: nimage = 4 R & G space division: proc/pool = 2 Ultrasoft (Vanderbilt) Pseudopotentials Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 229 Max 121 121 43 1224 1224 230 Sum 241 241 85 2445 2445 459 Dynamical matrices for ( 4, 4, 4) uniform grid of q-points ( 8q-points): N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Image parallelization. There are 4 images and 38 representations The estimated total work is 336 self-consistent (scf) runs I am image number 3 and my work is about 87 scf runs. I calculate: q point number 6, representations: 5 6 q point number 7, representations: 0 1 2 3 4 q point number 8, representations: 0 1 2 3 4 5 6 Calculation of q = 0.5000000 0.0000000 0.5000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 267 Max 121 121 43 1224 1224 270 Sum 241 241 85 2445 2445 537 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 40 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 2) = ( 0.7500000 0.2500000 0.7500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 4) = ( 0.7500000 0.2500000 1.2500000), wk = 0.0000000 k( 5) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.1250000 k( 6) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.0000000 k( 7) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 8) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0000000 k( 9) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0625000 k( 10) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 11) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 12) = ( 0.7500000 0.2500000 0.2500000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 14) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0000000 k( 15) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.1250000 k( 16) = ( 0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 17) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0625000 k( 18) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0000000 k( 19) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 20) = ( 0.2500000 -0.2500000 1.2500000), wk = 0.0000000 k( 21) = ( 0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 22) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 23) = ( -0.7500000 0.2500000 -0.2500000), wk = 0.1250000 k( 24) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0000000 k( 25) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0625000 k( 26) = ( 0.7500000 0.7500000 0.7500000), wk = 0.0000000 k( 27) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 28) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 29) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 30) = ( 0.7500000 0.2500000 -0.2500000), wk = 0.0000000 k( 31) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 32) = ( 0.7500000 -0.2500000 1.2500000), wk = 0.0000000 k( 33) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 34) = ( 0.2500000 0.2500000 1.2500000), wk = 0.0000000 k( 35) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 36) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0000000 k( 37) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0625000 k( 38) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 39) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0625000 k( 40) = ( 0.7500000 -0.7500000 0.7500000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 162, 4) NL pseudopotentials 0.02 Mb ( 162, 8) Each V/rho on FFT grid 0.06 Mb ( 4000) Each G-vector array 0.01 Mb ( 1224) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 162, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso_sissa/tmp/_ph3/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs total cpu time spent up to now is 0.2 secs per-process dynamical memory: 4.5 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.7 total cpu time spent up to now is 4.1 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.7500 0.2500 0.7500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.7500 0.2500 1.2500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500-0.2500 0.2500 band energies (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.2500-0.2500 0.7500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.2500 0.2500 0.2500 band energies (ev): -6.3575 1.7035 4.6970 4.6970 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.7500 0.2500 0.2500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.7500-0.2500 0.7500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500-0.7500 0.2500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500-0.7500 0.7500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500 0.7500-0.2500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500-0.2500 0.7500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500-0.2500 1.2500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500-0.2500-0.7500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.7500-0.2500-0.2500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.7500 0.2500-0.2500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500 0.2500 0.2500 band energies (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.7500 0.7500 0.7500 band energies (ev): -6.3575 1.7035 4.6970 4.6970 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.2500 0.2500-0.7500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.7500 0.2500-0.2500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500-0.2500 0.7500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.7500-0.2500 1.2500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500 0.2500 0.7500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500 0.2500 1.2500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500 0.7500 0.2500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500 0.7500 0.7500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500-0.7500-0.2500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.7500-0.7500 0.7500 band energies (ev): -6.3575 1.7035 4.6970 4.6970 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.5000000 0.0000000 0.5000000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A' Not done in this run Representation 2 1 modes -A' Not done in this run Representation 3 1 modes -A' Not done in this run Representation 4 1 modes -A' Not done in this run Representation 5 1 modes -A'' To be done Representation 6 1 modes -A'' To be done Compute atoms: 1, 2, PHONON : 1.43s CPU 6.51s WALL Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 7.5 secs av.it.: 4.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.675E-06 iter # 2 total cpu time : 8.9 secs av.it.: 8.5 thresh= 0.822E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.496E-07 iter # 3 total cpu time : 10.3 secs av.it.: 8.2 thresh= 0.223E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.583E-09 iter # 4 total cpu time : 11.7 secs av.it.: 7.8 thresh= 0.241E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.252E-10 iter # 5 total cpu time : 12.9 secs av.it.: 7.4 thresh= 0.502E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.427E-14 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 14.2 secs av.it.: 5.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.650E-05 iter # 2 total cpu time : 15.6 secs av.it.: 8.4 thresh= 0.255E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.618E-06 iter # 3 total cpu time : 16.9 secs av.it.: 8.1 thresh= 0.786E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.367E-09 iter # 4 total cpu time : 18.3 secs av.it.: 7.9 thresh= 0.192E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.117E-10 iter # 5 total cpu time : 19.7 secs av.it.: 7.9 thresh= 0.342E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.689E-13 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 0 is not done Calculation of q = 0.0000000 -1.0000000 0.0000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 45 1221 1221 304 Max 121 121 46 1224 1224 305 Sum 241 241 91 2445 2445 609 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 6 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000 k( 2) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 1.0000000 k( 4) = ( 0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( 0.2500000 -0.7500000 -0.2500000), wk = 0.5000000 k( 6) = ( 0.2500000 -1.7500000 -0.2500000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 163, 4) NL pseudopotentials 0.02 Mb ( 163, 8) Each V/rho on FFT grid 0.06 Mb ( 4000) Each G-vector array 0.01 Mb ( 1224) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 163, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso_sissa/tmp/_ph3/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs total cpu time spent up to now is 4.8 secs per-process dynamical memory: 7.6 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.7 total cpu time spent up to now is 5.4 secs End of band structure calculation k = 0.2500 0.2500 0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.2500-0.7500 0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500 0.2500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500-0.7500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500-0.7500-0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500-1.7500-0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 -1.0000000 0.0000000 ) 9 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 6 PseudoPot. # 1 for Al read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -A_1 X_1 W_1 To be done Representation 2 1 modes -B_2 X_3 W_2 To be done Representation 3 2 modes -E X_5 W_3 To be done Representation 4 2 modes -E X_5 W_3 To be done Alpha used in Ewald sum = 0.7000 PHONON : 4.58s CPU 21.17s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 21.4 secs av.it.: 6.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.153E-03 iter # 2 total cpu time : 21.7 secs av.it.: 8.7 thresh= 0.124E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.248E-03 iter # 3 total cpu time : 22.0 secs av.it.: 8.0 thresh= 0.157E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.287E-08 iter # 4 total cpu time : 22.2 secs av.it.: 8.7 thresh= 0.536E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.122E-09 iter # 5 total cpu time : 22.5 secs av.it.: 8.3 thresh= 0.110E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.639E-11 iter # 6 total cpu time : 22.7 secs av.it.: 8.3 thresh= 0.253E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.674E-14 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 23.0 secs av.it.: 5.7 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.135E-04 iter # 2 total cpu time : 23.2 secs av.it.: 8.7 thresh= 0.367E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.754E-05 iter # 3 total cpu time : 23.5 secs av.it.: 8.0 thresh= 0.275E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.182E-07 iter # 4 total cpu time : 23.7 secs av.it.: 8.3 thresh= 0.135E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.178E-09 iter # 5 total cpu time : 24.0 secs av.it.: 7.7 thresh= 0.133E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.100E-11 iter # 6 total cpu time : 24.2 secs av.it.: 8.0 thresh= 0.100E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.154E-13 End of self-consistent calculation Convergence has been achieved Representation # 3 modes # 3 4 Self-consistent Calculation iter # 1 total cpu time : 24.7 secs av.it.: 6.2 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.367E-05 iter # 2 total cpu time : 25.3 secs av.it.: 9.5 thresh= 0.192E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.837E-06 iter # 3 total cpu time : 25.8 secs av.it.: 9.3 thresh= 0.915E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.106E-09 iter # 4 total cpu time : 26.3 secs av.it.: 9.3 thresh= 0.103E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.202E-11 iter # 5 total cpu time : 26.8 secs av.it.: 9.0 thresh= 0.142E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.109E-13 End of self-consistent calculation Convergence has been achieved Representation # 4 modes # 5 6 Self-consistent Calculation iter # 1 total cpu time : 27.2 secs av.it.: 5.2 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.582E-06 iter # 2 total cpu time : 27.7 secs av.it.: 9.5 thresh= 0.763E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.126E-06 iter # 3 total cpu time : 28.2 secs av.it.: 9.3 thresh= 0.355E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.181E-09 iter # 4 total cpu time : 28.7 secs av.it.: 9.0 thresh= 0.135E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.175E-11 iter # 5 total cpu time : 29.2 secs av.it.: 9.3 thresh= 0.132E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.236E-14 End of self-consistent calculation Convergence has been achieved Number of q in the star = 3 List of q in the star: 1 0.000000000 -1.000000000 0.000000000 2 0.000000000 0.000000000 -1.000000000 3 -1.000000000 0.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 -1.000000000 0.000000000 ) ************************************************************************** omega( 1) = 2.844755 [THz] = 94.890829 [cm-1] omega( 2) = 2.844755 [THz] = 94.890829 [cm-1] omega( 3) = 6.564972 [THz] = 218.983879 [cm-1] omega( 4) = 10.442991 [THz] = 348.340686 [cm-1] omega( 5) = 10.442991 [THz] = 348.340686 [cm-1] omega( 6) = 12.206782 [THz] = 407.174420 [cm-1] ************************************************************************** Mode symmetry, D_2d (-42m) point group: omega( 1 - 2) = 94.9 [cm-1] --> E X_5 W_3 omega( 3 - 3) = 219.0 [cm-1] --> A_1 X_1 W_1 omega( 4 - 5) = 348.3 [cm-1] --> E X_5 W_3 omega( 6 - 6) = 407.2 [cm-1] --> B_2 X_3 W_2 ************************************************************************** Calculation of q = -0.5000000 -1.0000000 0.0000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 45 1221 1221 304 Max 121 121 46 1224 1224 305 Sum 241 241 91 2445 2445 609 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 16 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.2500000 k( 2) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.2500000 k( 4) = ( -0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.2500000 k( 6) = ( -0.7500000 -1.2500000 -0.2500000), wk = 0.0000000 k( 7) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.2500000 k( 8) = ( -1.2500000 -1.2500000 0.2500000), wk = 0.0000000 k( 9) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.2500000 k( 10) = ( -0.7500000 -0.7500000 -0.7500000), wk = 0.0000000 k( 11) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.2500000 k( 12) = ( -0.7500000 -1.2500000 -0.7500000), wk = 0.0000000 k( 13) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.2500000 k( 14) = ( -0.2500000 -0.7500000 -0.7500000), wk = 0.0000000 k( 15) = ( 0.7500000 -0.2500000 0.2500000), wk = 0.2500000 k( 16) = ( 0.2500000 -1.2500000 0.2500000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 179, 4) NL pseudopotentials 0.02 Mb ( 179, 8) Each V/rho on FFT grid 0.06 Mb ( 4000) Each G-vector array 0.01 Mb ( 1224) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 179, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso_sissa/tmp/_ph3/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs total cpu time spent up to now is 5.9 secs per-process dynamical memory: 7.6 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.8 total cpu time spent up to now is 7.4 secs End of band structure calculation k = 0.2500 0.2500 0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k =-0.2500-0.7500 0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500 0.2500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500-0.7500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500-0.2500-0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k =-0.7500-1.2500-0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.7500-0.2500 0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-1.2500-1.2500 0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500 0.2500-0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.7500-0.7500-0.7500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k =-0.2500-0.2500-0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.7500-1.2500-0.7500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.2500 0.2500-0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500-0.7500-0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.7500-0.2500 0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500-1.2500 0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( -0.5000000 -1.0000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 16 PseudoPot. # 1 for Al read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A W_1 To be done Representation 2 1 modes -B W_3 To be done Representation 3 1 modes -B W_3 To be done Representation 4 1 modes -E W_4 To be done Representation 5 1 modes -E W_4 To be done Representation 6 1 modes -E* W_2 To be done Alpha used in Ewald sum = 0.7000 PHONON : 6.88s CPU 31.68s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 32.2 secs av.it.: 6.3 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.699E-04 iter # 2 total cpu time : 32.8 secs av.it.: 9.3 thresh= 0.836E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.744E-04 iter # 3 total cpu time : 33.4 secs av.it.: 8.3 thresh= 0.863E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.784E-09 iter # 4 total cpu time : 34.0 secs av.it.: 9.0 thresh= 0.280E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.801E-10 iter # 5 total cpu time : 34.6 secs av.it.: 8.3 thresh= 0.895E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.181E-12 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 35.1 secs av.it.: 6.3 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.501E-04 iter # 2 total cpu time : 35.9 secs av.it.: 9.0 thresh= 0.708E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.310E-04 iter # 3 total cpu time : 36.7 secs av.it.: 8.3 thresh= 0.556E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.522E-09 iter # 4 total cpu time : 37.5 secs av.it.: 8.5 thresh= 0.228E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.491E-10 iter # 5 total cpu time : 38.3 secs av.it.: 8.3 thresh= 0.701E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.951E-13 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 38.9 secs av.it.: 5.5 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.590E-05 iter # 2 total cpu time : 39.7 secs av.it.: 9.0 thresh= 0.243E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.365E-05 iter # 3 total cpu time : 40.5 secs av.it.: 8.3 thresh= 0.191E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.851E-09 iter # 4 total cpu time : 41.3 secs av.it.: 8.0 thresh= 0.292E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.562E-10 iter # 5 total cpu time : 42.0 secs av.it.: 8.0 thresh= 0.749E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.104E-13 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 42.7 secs av.it.: 5.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.773E-05 iter # 2 total cpu time : 43.5 secs av.it.: 9.1 thresh= 0.278E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.340E-05 iter # 3 total cpu time : 44.3 secs av.it.: 8.3 thresh= 0.184E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.981E-09 iter # 4 total cpu time : 45.0 secs av.it.: 8.3 thresh= 0.313E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.166E-10 iter # 5 total cpu time : 45.8 secs av.it.: 8.3 thresh= 0.407E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.462E-13 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 46.5 secs av.it.: 6.3 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.282E-04 iter # 2 total cpu time : 47.3 secs av.it.: 9.1 thresh= 0.531E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.135E-04 iter # 3 total cpu time : 48.1 secs av.it.: 8.3 thresh= 0.368E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.156E-08 iter # 4 total cpu time : 48.9 secs av.it.: 8.8 thresh= 0.395E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.570E-10 iter # 5 total cpu time : 49.6 secs av.it.: 8.8 thresh= 0.755E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.116E-12 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 50.3 secs av.it.: 5.5 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.894E-05 iter # 2 total cpu time : 51.1 secs av.it.: 8.8 thresh= 0.299E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.613E-05 iter # 3 total cpu time : 51.8 secs av.it.: 8.3 thresh= 0.248E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.691E-08 iter # 4 total cpu time : 52.6 secs av.it.: 8.3 thresh= 0.831E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.798E-10 iter # 5 total cpu time : 53.4 secs av.it.: 8.0 thresh= 0.893E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.112E-12 End of self-consistent calculation Convergence has been achieved Number of q in the star = 6 List of q in the star: 1 -0.500000000 -1.000000000 0.000000000 2 0.000000000 1.000000000 -0.500000000 3 0.000000000 1.000000000 0.500000000 4 0.500000000 -1.000000000 0.000000000 5 0.000000000 -0.500000000 -1.000000000 6 0.000000000 0.500000000 1.000000000 Diagonalizing the dynamical matrix q = ( -0.500000000 -1.000000000 0.000000000 ) ************************************************************************** omega( 1) = 3.747075 [THz] = 124.988972 [cm-1] omega( 2) = 4.016808 [THz] = 133.986287 [cm-1] omega( 3) = 5.965879 [THz] = 199.000306 [cm-1] omega( 4) = 10.537214 [THz] = 351.483633 [cm-1] omega( 5) = 10.644697 [THz] = 355.068872 [cm-1] omega( 6) = 10.758855 [THz] = 358.876784 [cm-1] ************************************************************************** Mode symmetry, S_4 (-4) point group: omega( 1 - 1) = 125.0 [cm-1] --> B W_3 omega( 2 - 2) = 134.0 [cm-1] --> E W_4 omega( 3 - 3) = 199.0 [cm-1] --> A W_1 omega( 4 - 4) = 351.5 [cm-1] --> B W_3 omega( 5 - 5) = 355.1 [cm-1] --> E* W_2 omega( 6 - 6) = 358.9 [cm-1] --> E W_4 ************************************************************************** init_run : 0.16s CPU 0.64s WALL ( 3 calls) electrons : 1.25s CPU 5.86s WALL ( 3 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 3 calls) potinit : 0.01s CPU 0.05s WALL ( 3 calls) Called by electrons: c_bands : 1.25s CPU 5.86s WALL ( 3 calls) v_of_rho : 0.01s CPU 0.04s WALL ( 4 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.09s WALL ( 710 calls) cegterg : 1.08s CPU 4.97s WALL ( 62 calls) Called by *egterg: h_psi : 0.96s CPU 4.58s WALL ( 850 calls) g_psi : 0.00s CPU 0.01s WALL ( 726 calls) cdiaghg : 0.10s CPU 0.45s WALL ( 788 calls) Called by h_psi: add_vuspsi : 0.02s CPU 0.14s WALL ( 5783 calls) General routines calbec : 0.61s CPU 3.03s WALL ( 11330 calls) fft : 0.07s CPU 0.65s WALL ( 230 calls) ffts : 0.05s CPU 0.31s WALL ( 178 calls) fftw : 6.98s CPU 34.99s WALL ( 50298 calls) davcio : 0.00s CPU 0.20s WALL ( 3091 calls) Parallel routines fft_scatter : 6.34s CPU 31.95s WALL ( 50706 calls) PHONON : 10.89s CPU 53.50s WALL INITIALIZATION: phq_setup : 0.03s CPU 0.14s WALL ( 3 calls) phq_init : 0.16s CPU 0.67s WALL ( 3 calls) phq_init : 0.16s CPU 0.67s WALL ( 3 calls) init_vloc : 0.01s CPU 0.01s WALL ( 4 calls) init_us_1 : 0.08s CPU 0.37s WALL ( 4 calls) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU 0.07s WALL ( 2 calls) phqscf : 8.58s CPU 43.16s WALL ( 3 calls) dynmatrix : 2.07s CPU 9.55s WALL ( 2 calls) phqscf : 8.58s CPU 43.16s WALL ( 3 calls) solve_linter : 8.45s CPU 42.59s WALL ( 12 calls) drhodv : 0.05s CPU 0.26s WALL ( 12 calls) dynmat0 : 0.01s CPU 0.07s WALL ( 2 calls) dynmat_us : 0.01s CPU 0.04s WALL ( 2 calls) d2ionq : 0.00s CPU 0.02s WALL ( 2 calls) dynmat_us : 0.01s CPU 0.04s WALL ( 2 calls) phqscf : 8.58s CPU 43.16s WALL ( 3 calls) solve_linter : 8.45s CPU 42.59s WALL ( 12 calls) solve_linter : 8.45s CPU 42.59s WALL ( 12 calls) dvqpsi_us : 0.17s CPU 0.86s WALL ( 106 calls) ortho : 0.05s CPU 0.22s WALL ( 536 calls) cgsolve : 6.33s CPU 32.04s WALL ( 536 calls) incdrhoscf : 0.62s CPU 3.25s WALL ( 536 calls) vpsifft : 0.61s CPU 2.94s WALL ( 430 calls) dv_of_drho : 0.07s CPU 0.65s WALL ( 72 calls) mix_pot : 0.04s CPU 0.35s WALL ( 62 calls) psymdvscf : 0.15s CPU 0.33s WALL ( 62 calls) dvqpsi_us : 0.17s CPU 0.86s WALL ( 106 calls) dvqpsi_us_on : 0.00s CPU 0.01s WALL ( 106 calls) cgsolve : 6.33s CPU 32.04s WALL ( 536 calls) ch_psi : 6.01s CPU 30.29s WALL ( 4933 calls) ch_psi : 6.01s CPU 30.29s WALL ( 4933 calls) h_psiq : 5.31s CPU 26.89s WALL ( 4933 calls) last : 0.69s CPU 3.32s WALL ( 4933 calls) h_psiq : 5.31s CPU 26.89s WALL ( 4933 calls) firstfft : 1.73s CPU 9.30s WALL ( 17601 calls) secondfft : 3.18s CPU 15.50s WALL ( 17601 calls) add_vuspsi : 0.02s CPU 0.14s WALL ( 5783 calls) incdrhoscf : 0.62s CPU 3.25s WALL ( 536 calls) General routines calbec : 0.61s CPU 3.03s WALL ( 11330 calls) fft : 0.07s CPU 0.65s WALL ( 230 calls) ffts : 0.05s CPU 0.31s WALL ( 178 calls) fftw : 6.98s CPU 34.99s WALL ( 50298 calls) davcio : 0.00s CPU 0.20s WALL ( 3091 calls) write_rec : 0.41s CPU 1.38s WALL ( 74 calls) PHonon/examples/Image_example/reference/alas.phdos0000644000700200004540000002420712053145632021554 0ustar marsamoscm -0.7830E-05 0.0000E+00 0.1000E+01 0.6799E-06 0.2000E+01 0.2720E-05 0.3000E+01 0.6119E-05 0.4000E+01 0.1088E-04 0.5000E+01 0.1700E-04 0.6000E+01 0.2448E-04 0.7000E+01 0.3332E-04 0.8000E+01 0.4352E-04 0.9000E+01 0.5508E-04 0.1000E+02 0.6799E-04 0.1100E+02 0.8227E-04 0.1200E+02 0.9791E-04 0.1300E+02 0.1149E-03 0.1400E+02 0.1333E-03 0.1500E+02 0.1530E-03 0.1600E+02 0.1741E-03 0.1700E+02 0.1965E-03 0.1800E+02 0.2203E-03 0.1900E+02 0.2455E-03 0.2000E+02 0.2720E-03 0.2100E+02 0.2999E-03 0.2200E+02 0.3291E-03 0.2300E+02 0.3597E-03 0.2400E+02 0.3916E-03 0.2500E+02 0.4250E-03 0.2600E+02 0.4596E-03 0.2700E+02 0.4957E-03 0.2800E+02 0.5331E-03 0.2900E+02 0.5718E-03 0.3000E+02 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0.3490E+03 0.1007E+00 0.3500E+03 0.8487E-01 0.3510E+03 0.7823E-01 0.3520E+03 0.8076E-01 0.3530E+03 0.8311E-01 0.3540E+03 0.8543E-01 0.3550E+03 0.8774E-01 0.3560E+03 0.9003E-01 0.3570E+03 0.9232E-01 0.3580E+03 0.1048E+00 0.3590E+03 0.1112E+00 0.3600E+03 0.1052E+00 0.3610E+03 0.2323E+00 0.3620E+03 0.1199E+00 0.3630E+03 0.9742E-01 0.3640E+03 0.7425E-01 0.3650E+03 0.5416E-01 0.3660E+03 0.4732E-01 0.3670E+03 0.4218E-01 0.3680E+03 0.3752E-01 0.3690E+03 0.3300E-01 0.3700E+03 0.2840E-01 0.3710E+03 0.2436E-01 0.3720E+03 0.2391E-01 0.3730E+03 0.2431E-01 0.3740E+03 0.2558E-01 0.3750E+03 0.2772E-01 0.3760E+03 0.3082E-01 0.3770E+03 0.3640E-01 0.3780E+03 0.5956E-01 0.3790E+03 0.4320E-01 0.3800E+03 0.3917E-01 0.3810E+03 0.3660E-01 0.3820E+03 0.3479E-01 0.3830E+03 0.3304E-01 0.3840E+03 0.3147E-01 0.3850E+03 0.3010E-01 0.3860E+03 0.2888E-01 0.3870E+03 0.2774E-01 0.3880E+03 0.2668E-01 0.3890E+03 0.2568E-01 0.3900E+03 0.2475E-01 0.3910E+03 0.2389E-01 0.3920E+03 0.2311E-01 0.3930E+03 0.2239E-01 0.3940E+03 0.2147E-01 0.3950E+03 0.2048E-01 0.3960E+03 0.2030E-01 0.3970E+03 0.2181E-01 0.3980E+03 0.2234E-01 0.3990E+03 0.2087E-01 0.4000E+03 0.1775E-01 0.4010E+03 0.1628E-01 0.4020E+03 0.1487E-01 0.4030E+03 0.1352E-01 0.4040E+03 0.1225E-01 0.4050E+03 0.1104E-01 0.4060E+03 0.9906E-02 0.4070E+03 0.8835E-02 0.4080E+03 0.7845E-02 0.4090E+03 0.6957E-02 0.4100E+03 0.7587E-02 0.4110E+03 0.5667E-02 0.4120E+03 0.3037E-02 0.4130E+03 0.1256E-03 0.4140E+03 0.0000E+00 PHonon/examples/Image_example/reference/alas.ph.out0000644000700200004540000016505712053145632021665 0ustar marsamoscm Program PHONON v.5.0.1 (svn rev. 9247) starts on 5Aug2012 at 14:31:56 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 8 processors path-images division: nimage = 4 R & G space division: proc/pool = 2 Ultrasoft (Vanderbilt) Pseudopotentials Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 229 Max 121 121 43 1224 1224 230 Sum 241 241 85 2445 2445 459 Dynamical matrices for ( 4, 4, 4) uniform grid of q-points ( 8q-points): N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Image parallelization. There are 4 images and 38 representations The estimated total work is 336 self-consistent (scf) runs I am image number 0 and my work is about 87 scf runs. I calculate: q point number 1, representations: 0 1 2 q point number 2, representations: 0 1 2 3 4 q point number 3, representations: 0 1 2 3 4 q point number 4, representations: 0 1 2 3 Calculation of q = 0.0000000 0.0000000 0.0000000 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 25 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 2 PseudoPot. # 1 for Al read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Electric field: Dielectric constant Born effective charges in two ways Atomic displacements: There are 2 irreducible representations Representation 1 3 modes -T_2 G_15 P_4 To be done Representation 2 3 modes -T_2 G_15 P_4 To be done Alpha used in Ewald sum = 0.7000 PHONON : 0.42s CPU 1.85s WALL Electric Fields Calculation iter # 1 total cpu time : 3.0 secs av.it.: 6.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.133E-05 iter # 2 total cpu time : 3.6 secs av.it.: 9.3 thresh= 0.115E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.651E-07 iter # 3 total cpu time : 4.2 secs av.it.: 9.5 thresh= 0.255E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.640E-09 iter # 4 total cpu time : 4.8 secs av.it.: 9.8 thresh= 0.253E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.311E-11 iter # 5 total cpu time : 5.4 secs av.it.: 9.2 thresh= 0.176E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.154E-13 End of electric fields calculation Dielectric constant in cartesian axis ( 13.744199422 0.000000000 0.000000000 ) ( 0.000000000 13.744199422 -0.000000000 ) ( 0.000000000 -0.000000000 13.744199422 ) Effective charges (d Force / dE) in cartesian axis atom 1 Al Ex ( 1.88265 -0.00000 0.00000 ) Ey ( -0.00000 1.88265 0.00000 ) Ez ( 0.00000 -0.00000 1.88265 ) atom 2 As Ex ( -3.23374 -0.00000 -0.00000 ) Ey ( 0.00000 -3.23374 0.00000 ) Ez ( -0.00000 0.00000 -3.23374 ) Representation # 1 modes # 1 2 3 Self-consistent Calculation iter # 1 total cpu time : 6.0 secs av.it.: 5.7 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.466E-06 iter # 2 total cpu time : 6.8 secs av.it.: 9.7 thresh= 0.683E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.227E-07 iter # 3 total cpu time : 7.4 secs av.it.: 9.7 thresh= 0.151E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.380E-10 iter # 4 total cpu time : 8.0 secs av.it.: 9.5 thresh= 0.616E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.718E-12 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 4 5 6 Self-consistent Calculation iter # 1 total cpu time : 8.5 secs av.it.: 5.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.291E-07 iter # 2 total cpu time : 9.1 secs av.it.: 9.8 thresh= 0.171E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.326E-09 iter # 3 total cpu time : 9.7 secs av.it.: 9.5 thresh= 0.181E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.301E-10 iter # 4 total cpu time : 10.3 secs av.it.: 9.5 thresh= 0.549E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.131E-11 iter # 5 total cpu time : 10.9 secs av.it.: 9.5 thresh= 0.114E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.463E-15 End of self-consistent calculation Convergence has been achieved Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Dielectric constant in cartesian axis ( 13.744199422 0.000000000 0.000000000 ) ( 0.000000000 13.744199422 -0.000000000 ) ( 0.000000000 -0.000000000 13.744199422 ) Effective charges (d Force / dE) in cartesian axis atom 1 Al Ex ( 1.88265 -0.00000 0.00000 ) Ey ( -0.00000 1.88265 0.00000 ) Ez ( 0.00000 -0.00000 1.88265 ) atom 2 As Ex ( -3.23374 -0.00000 -0.00000 ) Ey ( 0.00000 -3.23374 0.00000 ) Ez ( -0.00000 0.00000 -3.23374 ) Effective charges (d P / du) in cartesian axis atom 1 Al Px ( 1.88284 0.00000 0.00000 ) Py ( 0.00000 1.88284 -0.00000 ) Pz ( 0.00000 -0.00000 1.88284 ) atom 2 As Px ( -3.23837 0.00000 -0.00000 ) Py ( -0.00000 -3.23837 0.00000 ) Pz ( -0.00000 0.00000 -3.23837 ) Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** omega( 1) = 0.164764 [THz] = 5.495924 [cm-1] omega( 2) = 0.164764 [THz] = 5.495924 [cm-1] omega( 3) = 0.164764 [THz] = 5.495924 [cm-1] omega( 4) = 11.258797 [THz] = 375.553058 [cm-1] omega( 5) = 11.258797 [THz] = 375.553058 [cm-1] omega( 6) = 11.258797 [THz] = 375.553058 [cm-1] ************************************************************************** Mode symmetry, T_d (-43m) point group: omega( 1 - 3) = 5.5 [cm-1] --> T_2 G_15 P_4 I+R omega( 4 - 6) = 375.6 [cm-1] --> T_2 G_15 P_4 I+R ************************************************************************** Calculation of q = -0.2500000 0.2500000 -0.2500000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 264 Max 121 121 43 1224 1224 267 Sum 241 241 85 2445 2445 531 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 20 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1875000 k( 2) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.3750000 k( 4) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1875000 k( 8) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0000000 k( 9) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 10) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 11) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.1875000 k( 12) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 13) = ( -0.7500000 0.2500000 -0.2500000), wk = 0.1875000 k( 14) = ( -1.0000000 0.5000000 -0.5000000), wk = 0.0000000 k( 15) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.3750000 k( 16) = ( -0.5000000 0.0000000 -1.0000000), wk = 0.0000000 k( 17) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1875000 k( 18) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0000000 k( 19) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1875000 k( 20) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 165, 4) NL pseudopotentials 0.02 Mb ( 165, 8) Each V/rho on FFT grid 0.06 Mb ( 4000) Each G-vector array 0.01 Mb ( 1224) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 165, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso_sissa/tmp/_ph0/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs total cpu time spent up to now is 0.2 secs per-process dynamical memory: 5.8 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.0 total cpu time spent up to now is 2.0 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.0000 0.5000 0.0000 band energies (ev): -6.1430 1.9396 3.7847 3.7847 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.0000 0.5000 0.5000 band energies (ev): -5.5287 0.5005 2.1485 4.2663 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3575 1.7035 4.6970 4.6970 k =-0.5000 0.5000-0.5000 band energies (ev): -5.4218 -0.6403 4.3483 4.3483 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3575 1.7035 4.6970 4.6970 k =-0.5000 0.0000-0.5000 band energies (ev): -5.5287 0.5005 2.1485 4.2663 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.0000 0.0000 0.0000 band energies (ev): -6.9797 5.1761 5.1761 5.1761 k =-0.7500-0.2500 0.2500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k =-1.0000 0.0000 0.0000 band energies (ev): -4.8216 -0.4470 2.9274 2.9274 k =-0.7500 0.2500-0.2500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k =-1.0000 0.5000-0.5000 band energies (ev): -5.5287 0.5005 2.1485 4.2663 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.5000 0.0000-1.0000 band energies (ev): -4.7852 -0.0517 1.7949 2.1910 k = 0.2500-0.2500 0.7500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.0000 0.0000 0.5000 band energies (ev): -6.1430 1.9396 3.7847 3.7847 k =-0.2500 0.2500 0.7500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.5000 0.5000 0.5000 band energies (ev): -5.4218 -0.6403 4.3483 4.3483 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( -0.2500000 0.2500000 -0.2500000 ) 6 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 20 PseudoPot. # 1 for Al read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -A_1 L_1 To be done Representation 2 1 modes -A_1 L_1 To be done Representation 3 2 modes -E L_3 To be done Representation 4 2 modes -E L_3 To be done Alpha used in Ewald sum = 0.7000 PHONON : 3.01s CPU 13.74s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 14.3 secs av.it.: 6.2 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.308E-02 iter # 2 total cpu time : 15.0 secs av.it.: 7.6 thresh= 0.555E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.296E-01 iter # 3 total cpu time : 15.6 secs av.it.: 6.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.632E-05 iter # 4 total cpu time : 16.3 secs av.it.: 7.2 thresh= 0.251E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.136E-06 iter # 5 total cpu time : 17.0 secs av.it.: 7.6 thresh= 0.369E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.319E-08 iter # 6 total cpu time : 17.6 secs av.it.: 7.0 thresh= 0.565E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.525E-09 iter # 7 total cpu time : 18.3 secs av.it.: 7.1 thresh= 0.229E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.374E-10 iter # 8 total cpu time : 18.9 secs av.it.: 7.2 thresh= 0.611E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.242E-12 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 19.5 secs av.it.: 5.6 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.651E-03 iter # 2 total cpu time : 20.2 secs av.it.: 7.6 thresh= 0.255E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.593E-02 iter # 3 total cpu time : 20.9 secs av.it.: 6.2 thresh= 0.770E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.221E-06 iter # 4 total cpu time : 21.7 secs av.it.: 8.2 thresh= 0.470E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.823E-08 iter # 5 total cpu time : 22.4 secs av.it.: 8.1 thresh= 0.907E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.215E-08 iter # 6 total cpu time : 23.1 secs av.it.: 6.9 thresh= 0.464E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.289E-09 iter # 7 total cpu time : 23.8 secs av.it.: 7.5 thresh= 0.170E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.188E-10 iter # 8 total cpu time : 24.5 secs av.it.: 7.5 thresh= 0.433E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.437E-12 End of self-consistent calculation Convergence has been achieved Representation # 3 modes # 3 4 Self-consistent Calculation iter # 1 total cpu time : 25.7 secs av.it.: 5.9 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.131E-05 iter # 2 total cpu time : 27.3 secs av.it.: 9.3 thresh= 0.115E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.910E-07 iter # 3 total cpu time : 28.8 secs av.it.: 9.2 thresh= 0.302E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.889E-10 iter # 4 total cpu time : 30.4 secs av.it.: 9.2 thresh= 0.943E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.166E-11 iter # 5 total cpu time : 32.0 secs av.it.: 9.1 thresh= 0.129E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.187E-13 End of self-consistent calculation Convergence has been achieved Representation # 4 modes # 5 6 Self-consistent Calculation iter # 1 total cpu time : 33.1 secs av.it.: 5.1 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.111E-06 iter # 2 total cpu time : 34.6 secs av.it.: 9.4 thresh= 0.333E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.451E-08 iter # 3 total cpu time : 36.2 secs av.it.: 9.2 thresh= 0.672E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.132E-09 iter # 4 total cpu time : 37.7 secs av.it.: 9.1 thresh= 0.115E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.694E-11 iter # 5 total cpu time : 39.0 secs av.it.: 8.8 thresh= 0.263E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.113E-14 End of self-consistent calculation Convergence has been achieved Number of q in the star = 4 List of q in the star: 1 -0.250000000 0.250000000 -0.250000000 2 0.250000000 -0.250000000 -0.250000000 3 -0.250000000 -0.250000000 0.250000000 4 0.250000000 0.250000000 0.250000000 In addition there is the -q list: 1 0.250000000 -0.250000000 0.250000000 2 -0.250000000 0.250000000 0.250000000 3 0.250000000 0.250000000 -0.250000000 4 -0.250000000 -0.250000000 -0.250000000 Diagonalizing the dynamical matrix q = ( -0.250000000 0.250000000 -0.250000000 ) ************************************************************************** omega( 1) = 1.761297 [THz] = 58.750539 [cm-1] omega( 2) = 1.761297 [THz] = 58.750539 [cm-1] omega( 3) = 4.534047 [THz] = 151.239520 [cm-1] omega( 4) = 11.004836 [THz] = 367.081815 [cm-1] omega( 5) = 11.004836 [THz] = 367.081815 [cm-1] omega( 6) = 12.136555 [THz] = 404.831896 [cm-1] ************************************************************************** Mode symmetry, C_3v (3m) point group: omega( 1 - 2) = 58.8 [cm-1] --> E L_3 omega( 3 - 3) = 151.2 [cm-1] --> A_1 L_1 omega( 4 - 5) = 367.1 [cm-1] --> E L_3 omega( 6 - 6) = 404.8 [cm-1] --> A_1 L_1 ************************************************************************** Calculation of q = 0.5000000 -0.5000000 0.5000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 267 Max 121 121 43 1224 1224 270 Sum 241 241 85 2445 2445 537 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 10 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.3750000 k( 2) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.7500000 k( 4) = ( 0.7500000 -0.2500000 1.2500000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 6) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 7) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.3750000 k( 8) = ( -0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 9) = ( -0.7500000 0.2500000 -0.2500000), wk = 0.3750000 k( 10) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 158, 4) NL pseudopotentials 0.02 Mb ( 158, 8) Each V/rho on FFT grid 0.06 Mb ( 4000) Each G-vector array 0.01 Mb ( 1224) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 158, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso_sissa/tmp/_ph0/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs total cpu time spent up to now is 2.7 secs per-process dynamical memory: 8.1 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.6 total cpu time spent up to now is 3.6 secs End of band structure calculation k = 0.2500 0.2500 0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.7500-0.2500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500 0.2500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.7500-0.2500 1.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500 0.2500-0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.2500-0.2500 0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k =-0.7500-0.2500 0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500-0.7500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.7500 0.2500-0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500-0.2500 0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.5000000 -0.5000000 0.5000000 ) 7 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 10 PseudoPot. # 1 for Al read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -A_1 L_1 To be done Representation 2 1 modes -A_1 L_1 To be done Representation 3 2 modes -E L_3 To be done Representation 4 2 modes -E L_3 To be done Alpha used in Ewald sum = 0.7000 PHONON : 8.78s CPU 40.84s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 41.1 secs av.it.: 6.2 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.357E-03 iter # 2 total cpu time : 41.5 secs av.it.: 8.2 thresh= 0.189E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.102E-02 iter # 3 total cpu time : 41.8 secs av.it.: 7.4 thresh= 0.320E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.527E-07 iter # 4 total cpu time : 42.2 secs av.it.: 8.0 thresh= 0.230E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.810E-08 iter # 5 total cpu time : 42.5 secs av.it.: 7.4 thresh= 0.900E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.428E-10 iter # 6 total cpu time : 42.9 secs av.it.: 8.4 thresh= 0.654E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.455E-11 iter # 7 total cpu time : 43.2 secs av.it.: 8.0 thresh= 0.213E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.809E-14 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 43.6 secs av.it.: 5.4 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.580E-04 iter # 2 total cpu time : 43.9 secs av.it.: 8.2 thresh= 0.762E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.145E-03 iter # 3 total cpu time : 44.3 secs av.it.: 7.4 thresh= 0.120E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.674E-06 iter # 4 total cpu time : 44.6 secs av.it.: 7.6 thresh= 0.821E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.403E-08 iter # 5 total cpu time : 45.0 secs av.it.: 8.0 thresh= 0.635E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.715E-10 iter # 6 total cpu time : 45.3 secs av.it.: 8.4 thresh= 0.846E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.122E-11 iter # 7 total cpu time : 45.7 secs av.it.: 8.2 thresh= 0.111E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.232E-13 End of self-consistent calculation Convergence has been achieved Representation # 3 modes # 3 4 Self-consistent Calculation iter # 1 total cpu time : 46.3 secs av.it.: 6.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.154E-05 iter # 2 total cpu time : 47.0 secs av.it.: 9.0 thresh= 0.124E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.130E-06 iter # 3 total cpu time : 47.8 secs av.it.: 9.0 thresh= 0.361E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.896E-10 iter # 4 total cpu time : 48.5 secs av.it.: 9.2 thresh= 0.946E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.697E-12 End of self-consistent calculation Convergence has been achieved Representation # 4 modes # 5 6 Self-consistent Calculation iter # 1 total cpu time : 49.0 secs av.it.: 4.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.148E-06 iter # 2 total cpu time : 49.8 secs av.it.: 9.0 thresh= 0.385E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.883E-08 iter # 3 total cpu time : 50.5 secs av.it.: 9.0 thresh= 0.940E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.147E-09 iter # 4 total cpu time : 51.3 secs av.it.: 9.1 thresh= 0.121E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.750E-11 iter # 5 total cpu time : 52.0 secs av.it.: 8.3 thresh= 0.274E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.262E-14 End of self-consistent calculation Convergence has been achieved Number of q in the star = 4 List of q in the star: 1 0.500000000 -0.500000000 0.500000000 2 -0.500000000 0.500000000 0.500000000 3 0.500000000 0.500000000 -0.500000000 4 -0.500000000 -0.500000000 -0.500000000 Diagonalizing the dynamical matrix q = ( 0.500000000 -0.500000000 0.500000000 ) ************************************************************************** omega( 1) = 2.016756 [THz] = 67.271731 [cm-1] omega( 2) = 2.016756 [THz] = 67.271731 [cm-1] omega( 3) = 6.494388 [THz] = 216.629472 [cm-1] omega( 4) = 10.940885 [THz] = 364.948628 [cm-1] omega( 5) = 10.940885 [THz] = 364.948628 [cm-1] omega( 6) = 11.551673 [THz] = 385.322341 [cm-1] ************************************************************************** Mode symmetry, C_3v (3m) point group: omega( 1 - 2) = 67.3 [cm-1] --> E L_3 omega( 3 - 3) = 216.6 [cm-1] --> A_1 L_1 omega( 4 - 5) = 364.9 [cm-1] --> E L_3 omega( 6 - 6) = 385.3 [cm-1] --> A_1 L_1 ************************************************************************** Calculation of q = 0.0000000 0.5000000 0.0000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 264 Max 121 121 43 1224 1224 267 Sum 241 241 85 2445 2445 531 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 24 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 2) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.2500000 k( 4) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.1250000 k( 6) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 8) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0000000 k( 9) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 10) = ( 0.2500000 0.7500000 -0.2500000), wk = 0.0000000 k( 11) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.2500000 k( 12) = ( -0.2500000 0.2500000 0.7500000), wk = 0.0000000 k( 13) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.1250000 k( 14) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 15) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.1250000 k( 16) = ( -0.2500000 1.2500000 -0.2500000), wk = 0.0000000 k( 17) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.2500000 k( 18) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.0000000 k( 19) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.2500000 k( 20) = ( 0.2500000 0.7500000 -0.7500000), wk = 0.0000000 k( 21) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 22) = ( -0.2500000 1.2500000 0.2500000), wk = 0.0000000 k( 23) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 24) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 163, 4) NL pseudopotentials 0.02 Mb ( 163, 8) Each V/rho on FFT grid 0.06 Mb ( 4000) Each G-vector array 0.01 Mb ( 1224) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 163, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso_sissa/tmp/_ph0/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs total cpu time spent up to now is 4.1 secs per-process dynamical memory: 8.1 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.7 total cpu time spent up to now is 6.2 secs End of band structure calculation k = 0.2500 0.2500 0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.2500 0.7500 0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500 0.2500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500 0.7500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500-0.2500 0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k =-0.2500 0.2500 0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k =-0.2500-0.2500-0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k =-0.2500 0.2500-0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.2500 0.2500-0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.2500 0.7500-0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500-0.2500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500 0.2500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500-0.7500 0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500-0.2500 0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k =-0.2500 0.7500-0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500 1.2500-0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500-0.2500-0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500 0.2500-0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500 0.2500-0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500 0.7500-0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500 0.7500 0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500 1.2500 0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500-0.7500-0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500-0.2500-0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.5000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 24 PseudoPot. # 1 for Al read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A_1 D_1 S_1 To be done Representation 2 1 modes -A_1 D_1 S_1 To be done Representation 3 1 modes -B_1 D_3 S_3 To be done Representation 4 1 modes -B_1 D_3 S_3 Not done in this run Representation 5 1 modes -B_2 D_4 S_4 Not done in this run Representation 6 1 modes -B_2 D_4 S_4 Not done in this run Compute atoms: 1, 2, Alpha used in Ewald sum = 0.7000 PHONON : 11.96s CPU 55.10s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 55.7 secs av.it.: 6.5 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.192E-02 iter # 2 total cpu time : 56.5 secs av.it.: 8.0 thresh= 0.438E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.160E-01 iter # 3 total cpu time : 57.2 secs av.it.: 7.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.211E-05 iter # 4 total cpu time : 58.0 secs av.it.: 8.3 thresh= 0.145E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.255E-07 iter # 5 total cpu time : 58.8 secs av.it.: 8.8 thresh= 0.160E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.758E-10 iter # 6 total cpu time : 59.5 secs av.it.: 8.3 thresh= 0.870E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.115E-09 iter # 7 total cpu time : 60.2 secs av.it.: 7.0 thresh= 0.107E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.300E-10 iter # 8 total cpu time : 60.9 secs av.it.: 7.3 thresh= 0.548E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.351E-14 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 61.6 secs av.it.: 5.7 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.375E-03 iter # 2 total cpu time : 62.3 secs av.it.: 7.9 thresh= 0.194E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.291E-02 iter # 3 total cpu time : 63.0 secs av.it.: 6.7 thresh= 0.539E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.564E-06 iter # 4 total cpu time : 63.7 secs av.it.: 7.8 thresh= 0.751E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.566E-08 iter # 5 total cpu time : 64.5 secs av.it.: 8.8 thresh= 0.752E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.536E-10 iter # 6 total cpu time : 65.2 secs av.it.: 8.3 thresh= 0.732E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.191E-10 iter # 7 total cpu time : 66.0 secs av.it.: 7.8 thresh= 0.437E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.418E-10 iter # 8 total cpu time : 66.6 secs av.it.: 7.1 thresh= 0.647E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.296E-13 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 67.2 secs av.it.: 5.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.877E-05 iter # 2 total cpu time : 68.0 secs av.it.: 8.4 thresh= 0.296E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.118E-05 iter # 3 total cpu time : 68.7 secs av.it.: 8.2 thresh= 0.109E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.385E-09 iter # 4 total cpu time : 69.5 secs av.it.: 8.0 thresh= 0.196E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.153E-10 iter # 5 total cpu time : 70.2 secs av.it.: 8.2 thresh= 0.391E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.667E-13 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 4 is not done init_run : 0.16s CPU 0.63s WALL ( 3 calls) electrons : 1.09s CPU 4.80s WALL ( 3 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 3 calls) potinit : 0.01s CPU 0.05s WALL ( 3 calls) Called by electrons: c_bands : 1.09s CPU 4.80s WALL ( 3 calls) v_of_rho : 0.01s CPU 0.02s WALL ( 4 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.11s WALL ( 873 calls) cegterg : 0.94s CPU 4.08s WALL ( 54 calls) Called by *egterg: h_psi : 0.83s CPU 3.70s WALL ( 724 calls) g_psi : 0.00s CPU 0.01s WALL ( 616 calls) cdiaghg : 0.11s CPU 0.41s WALL ( 670 calls) Called by h_psi: add_vuspsi : 0.03s CPU 0.20s WALL ( 8808 calls) General routines calbec : 0.85s CPU 3.80s WALL ( 17740 calls) fft : 0.12s CPU 0.97s WALL ( 409 calls) ffts : 0.07s CPU 0.33s WALL ( 228 calls) fftw : 10.09s CPU 46.24s WALL ( 76688 calls) davcio : 0.01s CPU 0.30s WALL ( 4633 calls) Parallel routines fft_scatter : 9.06s CPU 41.42s WALL ( 77325 calls) PHONON : 0m15.34s CPU 1m10.33s WALL INITIALIZATION: phq_setup : 0.04s CPU 0.22s WALL ( 4 calls) phq_init : 0.19s CPU 0.75s WALL ( 4 calls) phq_init : 0.19s CPU 0.75s WALL ( 4 calls) init_vloc : 0.01s CPU 0.01s WALL ( 4 calls) init_us_1 : 0.08s CPU 0.37s WALL ( 4 calls) DYNAMICAL MATRIX: dynmat0 : 0.03s CPU 0.13s WALL ( 4 calls) phqscf : 12.38s CPU 57.21s WALL ( 4 calls) dynmatrix : 0.03s CPU 0.09s WALL ( 4 calls) phqscf : 12.38s CPU 57.21s WALL ( 4 calls) solve_linter : 12.25s CPU 56.62s WALL ( 13 calls) drhodv : 0.05s CPU 0.26s WALL ( 13 calls) dynmat0 : 0.03s CPU 0.13s WALL ( 4 calls) dynmat_us : 0.02s CPU 0.09s WALL ( 4 calls) d2ionq : 0.01s CPU 0.03s WALL ( 4 calls) dynmat_us : 0.02s CPU 0.09s WALL ( 4 calls) phqscf : 12.38s CPU 57.21s WALL ( 4 calls) solve_linter : 12.25s CPU 56.62s WALL ( 13 calls) solve_linter : 12.25s CPU 56.62s WALL ( 13 calls) dvqpsi_us : 0.23s CPU 1.07s WALL ( 150 calls) ortho : 0.05s CPU 0.31s WALL ( 862 calls) cgsolve : 9.59s CPU 44.44s WALL ( 862 calls) incdrhoscf : 0.93s CPU 4.47s WALL ( 856 calls) vpsifft : 0.91s CPU 3.97s WALL ( 688 calls) dv_of_drho : 0.13s CPU 0.97s WALL ( 131 calls) mix_pot : 0.07s CPU 0.57s WALL ( 84 calls) psymdvscf : 0.42s CPU 1.30s WALL ( 79 calls) dvqpsi_us : 0.23s CPU 1.07s WALL ( 150 calls) dvqpsi_us_on : 0.00s CPU 0.01s WALL ( 150 calls) cgsolve : 9.59s CPU 44.44s WALL ( 862 calls) ch_psi : 9.17s CPU 42.20s WALL ( 8084 calls) ch_psi : 9.17s CPU 42.20s WALL ( 8084 calls) h_psiq : 8.07s CPU 37.60s WALL ( 8084 calls) last : 1.09s CPU 4.50s WALL ( 8084 calls) h_psiq : 8.07s CPU 37.60s WALL ( 8084 calls) firstfft : 2.55s CPU 13.59s WALL ( 28656 calls) secondfft : 4.95s CPU 21.08s WALL ( 28656 calls) add_vuspsi : 0.03s CPU 0.20s WALL ( 8808 calls) incdrhoscf : 0.93s CPU 4.47s WALL ( 856 calls) General routines calbec : 0.85s CPU 3.80s WALL ( 17740 calls) fft : 0.12s CPU 0.97s WALL ( 409 calls) ffts : 0.07s CPU 0.33s WALL ( 228 calls) fftw : 10.09s CPU 46.24s WALL ( 76688 calls) davcio : 0.01s CPU 0.30s WALL ( 4633 calls) write_rec : 0.50s CPU 1.85s WALL ( 97 calls) PHonon/examples/Image_example/reference/out.1_00000644000700200004540000011507012053145632020704 0ustar marsamoscm Program PHONON v.5.0.1 (svn rev. 9247) starts on 5Aug2012 at 14:31:56 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 8 processors path-images division: nimage = 4 R & G space division: proc/pool = 2 Ultrasoft (Vanderbilt) Pseudopotentials Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 229 Max 121 121 43 1224 1224 230 Sum 241 241 85 2445 2445 459 Dynamical matrices for ( 4, 4, 4) uniform grid of q-points ( 8q-points): N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Image parallelization. There are 4 images and 38 representations The estimated total work is 336 self-consistent (scf) runs I am image number 1 and my work is about 78 scf runs. I calculate: q point number 4, representations: 4 5 6 q point number 5, representations: 0 1 2 3 4 Calculation of q = 0.0000000 0.5000000 0.0000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 264 Max 121 121 43 1224 1224 267 Sum 241 241 85 2445 2445 531 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 24 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 2) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.2500000 k( 4) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.1250000 k( 6) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 8) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0000000 k( 9) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 10) = ( 0.2500000 0.7500000 -0.2500000), wk = 0.0000000 k( 11) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.2500000 k( 12) = ( -0.2500000 0.2500000 0.7500000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 14) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 15) = ( 0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 16) = ( 0.2500000 1.2500000 0.2500000), wk = 0.0000000 k( 17) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.2500000 k( 18) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.0000000 k( 19) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.2500000 k( 20) = ( 0.2500000 0.7500000 -0.7500000), wk = 0.0000000 k( 21) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 22) = ( -0.2500000 1.2500000 0.2500000), wk = 0.0000000 k( 23) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 24) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 166, 4) NL pseudopotentials 0.02 Mb ( 166, 8) Each V/rho on FFT grid 0.06 Mb ( 4000) Each G-vector array 0.01 Mb ( 1224) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 166, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso_sissa/tmp/_ph1/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs total cpu time spent up to now is 0.2 secs per-process dynamical memory: 4.5 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.7 total cpu time spent up to now is 2.4 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500 0.7500 0.7500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500-0.2500 0.2500 band energies (ev): -6.3575 1.7035 4.6970 4.6970 k =-0.2500 0.2500 0.2500 band energies (ev): -6.3575 1.7035 4.6970 4.6970 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3575 1.7035 4.6970 4.6970 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.2500 0.7500-0.2500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500-0.2500 0.7500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500 0.2500 0.7500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500-0.7500-0.2500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500 1.2500 0.2500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500 0.2500-0.7500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500 0.2500-0.7500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500 0.7500-0.7500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500 0.7500 0.2500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500 1.2500 0.2500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500-0.7500-0.2500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3575 1.7035 4.6970 4.6970 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.5000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 24 PseudoPot. # 1 for Al read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A_1 D_1 S_1 Not done in this run Representation 2 1 modes -A_1 D_1 S_1 Not done in this run Representation 3 1 modes -B_1 D_3 S_3 Not done in this run Representation 4 1 modes -B_1 D_3 S_3 To be done Representation 5 1 modes -B_2 D_4 S_4 To be done Representation 6 1 modes -B_2 D_4 S_4 To be done Compute atoms: 1, 2, PHONON : 1.05s CPU 4.70s WALL Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 5.3 secs av.it.: 4.9 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.109E-05 iter # 2 total cpu time : 6.4 secs av.it.: 8.4 thresh= 0.105E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.126E-06 iter # 3 total cpu time : 7.2 secs av.it.: 8.3 thresh= 0.355E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.660E-09 iter # 4 total cpu time : 8.1 secs av.it.: 7.9 thresh= 0.257E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.211E-10 iter # 5 total cpu time : 8.9 secs av.it.: 7.8 thresh= 0.460E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.376E-14 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 9.6 secs av.it.: 4.9 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.109E-05 iter # 2 total cpu time : 10.4 secs av.it.: 8.4 thresh= 0.105E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.126E-06 iter # 3 total cpu time : 11.3 secs av.it.: 8.3 thresh= 0.355E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.660E-09 iter # 4 total cpu time : 12.1 secs av.it.: 7.9 thresh= 0.257E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.211E-10 iter # 5 total cpu time : 12.9 secs av.it.: 7.9 thresh= 0.460E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.384E-14 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 13.8 secs av.it.: 5.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.877E-05 iter # 2 total cpu time : 14.6 secs av.it.: 8.4 thresh= 0.296E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.118E-05 iter # 3 total cpu time : 15.4 secs av.it.: 8.1 thresh= 0.109E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.385E-09 iter # 4 total cpu time : 16.3 secs av.it.: 8.0 thresh= 0.196E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.153E-10 iter # 5 total cpu time : 17.1 secs av.it.: 8.2 thresh= 0.391E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.669E-13 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 0 is not done Calculation of q = 0.7500000 -0.2500000 0.7500000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 48 1221 1221 322 Max 121 121 49 1224 1224 323 Sum 241 241 97 2445 2445 645 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 40 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 2) = ( 1.0000000 0.0000000 1.0000000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 4) = ( 1.0000000 0.0000000 1.5000000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.5000000 -0.5000000 1.0000000), wk = 0.0000000 k( 9) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0625000 k( 10) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0000000 k( 11) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 12) = ( 1.0000000 0.0000000 0.5000000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 14) = ( 1.0000000 -0.5000000 1.0000000), wk = 0.0000000 k( 15) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 16) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0000000 k( 17) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 18) = ( 0.5000000 -0.5000000 1.5000000), wk = 0.0000000 k( 19) = ( 0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 20) = ( 1.0000000 -0.5000000 0.0000000), wk = 0.0000000 k( 21) = ( 0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 22) = ( 1.0000000 -1.0000000 0.5000000), wk = 0.0000000 k( 23) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0625000 k( 24) = ( 1.0000000 0.5000000 1.0000000), wk = 0.0000000 k( 25) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0625000 k( 26) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0000000 k( 27) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 28) = ( 0.5000000 -0.5000000 0.0000000), wk = 0.0000000 k( 29) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 30) = ( 1.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 31) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 32) = ( 1.0000000 -0.5000000 1.5000000), wk = 0.0000000 k( 33) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 34) = ( 0.5000000 0.0000000 1.5000000), wk = 0.0000000 k( 35) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 36) = ( 0.5000000 0.5000000 1.0000000), wk = 0.0000000 k( 37) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0625000 k( 38) = ( 0.5000000 -1.0000000 0.5000000), wk = 0.0000000 k( 39) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0625000 k( 40) = ( 1.0000000 -1.0000000 1.0000000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 165, 4) NL pseudopotentials 0.02 Mb ( 165, 8) Each V/rho on FFT grid 0.06 Mb ( 4000) Each G-vector array 0.01 Mb ( 1224) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 165, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso_sissa/tmp/_ph1/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs total cpu time spent up to now is 3.1 secs per-process dynamical memory: 7.5 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.0 total cpu time spent up to now is 6.8 secs End of band structure calculation k = 0.2500 0.2500 0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k = 1.0000 0.0000 1.0000 ( 302 PWs) bands (ev): -4.8216 -0.4470 2.9274 2.9274 k = 0.2500 0.2500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 1.0000 0.0000 1.5000 ( 308 PWs) bands (ev): -4.7852 -0.0517 1.7949 2.1910 k =-0.2500 0.2500-0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.5000 0.0000 0.5000 ( 315 PWs) bands (ev): -5.5287 0.5005 2.1485 4.2663 k =-0.2500-0.2500 0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.5000-0.5000 1.0000 ( 315 PWs) bands (ev): -5.5287 0.5005 2.1485 4.2663 k =-0.2500-0.2500-0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.5000-0.5000 0.5000 ( 302 PWs) bands (ev): -5.4218 -0.6403 4.3483 4.3483 k = 0.2500 0.2500-0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k = 1.0000 0.0000 0.5000 ( 308 PWs) bands (ev): -4.7852 -0.0517 1.7949 2.1910 k = 0.2500-0.2500 0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k = 1.0000-0.5000 1.0000 ( 311 PWs) bands (ev): -6.1430 1.9396 3.7847 3.7847 k =-0.2500 0.2500-0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.5000 0.0000 0.0000 ( 311 PWs) bands (ev): -6.1430 1.9396 3.7847 3.7847 k =-0.2500-0.2500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.5000-0.5000 1.5000 ( 302 PWs) bands (ev): -5.4218 -0.6403 4.3483 4.3483 k = 0.2500-0.2500-0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 1.0000-0.5000 0.0000 ( 308 PWs) bands (ev): -4.7852 -0.0517 1.7949 2.1910 k = 0.2500-0.7500-0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 1.0000-1.0000 0.5000 ( 311 PWs) bands (ev): -6.1430 1.9396 3.7847 3.7847 k = 0.2500 0.7500 0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 1.0000 0.5000 1.0000 ( 311 PWs) bands (ev): -6.1430 1.9396 3.7847 3.7847 k =-0.2500 0.7500-0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.5000 0.5000 0.5000 ( 302 PWs) bands (ev): -5.4218 -0.6403 4.3483 4.3483 k =-0.2500-0.2500-0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.5000-0.5000 0.0000 ( 315 PWs) bands (ev): -5.5287 0.5005 2.1485 4.2663 k = 0.2500 0.2500-0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 1.0000 0.0000 0.0000 ( 302 PWs) bands (ev): -4.8216 -0.4470 2.9274 2.9274 k = 0.2500-0.2500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 1.0000-0.5000 1.5000 ( 315 PWs) bands (ev): -5.5287 0.5005 2.1485 4.2663 k =-0.2500 0.2500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.5000 0.0000 1.5000 ( 315 PWs) bands (ev): -5.5287 0.5005 2.1485 4.2663 k =-0.2500 0.7500 0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.5000 0.5000 1.0000 ( 315 PWs) bands (ev): -5.5287 0.5005 2.1485 4.2663 k =-0.2500-0.7500-0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.5000-1.0000 0.5000 ( 315 PWs) bands (ev): -5.5287 0.5005 2.1485 4.2663 k = 0.2500-0.7500 0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 1.0000-1.0000 1.0000 ( 331 PWs) bands (ev): -6.9797 5.1761 5.1761 5.1761 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.7500000 -0.2500000 0.7500000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A' To be done Representation 2 1 modes -A' To be done Representation 3 1 modes -A' To be done Representation 4 1 modes -A' To be done Representation 5 1 modes -A'' Not done in this run Representation 6 1 modes -A'' Not done in this run Compute atoms: 1, 2, Alpha used in Ewald sum = 0.7000 PHONON : 4.76s CPU 22.01s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 23.2 secs av.it.: 6.3 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.109E-03 iter # 2 total cpu time : 24.8 secs av.it.: 8.7 thresh= 0.104E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.231E-03 iter # 3 total cpu time : 26.1 secs av.it.: 7.8 thresh= 0.152E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.103E-05 iter # 4 total cpu time : 27.6 secs av.it.: 8.4 thresh= 0.102E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.753E-08 iter # 5 total cpu time : 29.0 secs av.it.: 8.7 thresh= 0.868E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.606E-09 iter # 6 total cpu time : 30.5 secs av.it.: 8.6 thresh= 0.246E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.991E-11 iter # 7 total cpu time : 32.1 secs av.it.: 8.5 thresh= 0.315E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.320E-12 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 33.2 secs av.it.: 5.6 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.325E-04 iter # 2 total cpu time : 34.7 secs av.it.: 8.8 thresh= 0.570E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.642E-04 iter # 3 total cpu time : 36.1 secs av.it.: 7.8 thresh= 0.801E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.265E-06 iter # 4 total cpu time : 37.4 secs av.it.: 8.3 thresh= 0.515E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.388E-08 iter # 5 total cpu time : 38.7 secs av.it.: 8.5 thresh= 0.623E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.275E-09 iter # 6 total cpu time : 40.1 secs av.it.: 8.7 thresh= 0.166E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.166E-10 iter # 7 total cpu time : 41.4 secs av.it.: 8.7 thresh= 0.407E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.755E-12 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 42.5 secs av.it.: 6.3 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.154E-03 iter # 2 total cpu time : 43.9 secs av.it.: 8.7 thresh= 0.124E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.332E-03 iter # 3 total cpu time : 45.1 secs av.it.: 7.8 thresh= 0.182E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.112E-05 iter # 4 total cpu time : 46.5 secs av.it.: 8.4 thresh= 0.106E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.636E-08 iter # 5 total cpu time : 47.8 secs av.it.: 8.8 thresh= 0.798E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.559E-09 iter # 6 total cpu time : 49.2 secs av.it.: 8.5 thresh= 0.236E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.126E-10 iter # 7 total cpu time : 50.5 secs av.it.: 8.4 thresh= 0.355E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.305E-12 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 51.5 secs av.it.: 5.3 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.954E-05 iter # 2 total cpu time : 52.9 secs av.it.: 8.8 thresh= 0.309E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.111E-04 iter # 3 total cpu time : 54.1 secs av.it.: 8.2 thresh= 0.333E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.392E-06 iter # 4 total cpu time : 55.4 secs av.it.: 8.2 thresh= 0.626E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.296E-08 iter # 5 total cpu time : 56.7 secs av.it.: 8.6 thresh= 0.544E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.211E-09 iter # 6 total cpu time : 58.0 secs av.it.: 8.6 thresh= 0.145E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.107E-10 iter # 7 total cpu time : 59.3 secs av.it.: 8.6 thresh= 0.327E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.257E-12 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 5 is not done init_run : 0.10s CPU 0.43s WALL ( 2 calls) electrons : 1.27s CPU 5.90s WALL ( 2 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 2 calls) potinit : 0.01s CPU 0.03s WALL ( 2 calls) Called by electrons: c_bands : 1.27s CPU 5.90s WALL ( 2 calls) v_of_rho : 0.01s CPU 0.03s WALL ( 3 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.12s WALL ( 972 calls) cegterg : 1.09s CPU 5.01s WALL ( 64 calls) Called by *egterg: h_psi : 0.99s CPU 4.63s WALL ( 848 calls) g_psi : 0.01s CPU 0.01s WALL ( 720 calls) cdiaghg : 0.11s CPU 0.46s WALL ( 784 calls) Called by h_psi: add_vuspsi : 0.03s CPU 0.18s WALL ( 7722 calls) General routines calbec : 0.74s CPU 3.51s WALL ( 15308 calls) fft : 0.04s CPU 0.28s WALL ( 139 calls) ffts : 0.05s CPU 0.26s WALL ( 158 calls) fftw : 9.02s CPU 41.38s WALL ( 67616 calls) davcio : 0.00s CPU 0.20s WALL ( 4126 calls) Parallel routines fft_scatter : 8.01s CPU 36.55s WALL ( 67913 calls) PHONON : 12.94s CPU 59.40s WALL INITIALIZATION: phq_setup : 0.02s CPU 0.10s WALL ( 2 calls) phq_init : 0.10s CPU 0.42s WALL ( 2 calls) phq_init : 0.10s CPU 0.42s WALL ( 2 calls) init_vloc : 0.00s CPU 0.01s WALL ( 3 calls) init_us_1 : 0.06s CPU 0.27s WALL ( 3 calls) DYNAMICAL MATRIX: dynmat0 : 0.02s CPU 0.07s WALL ( 1 calls) phqscf : 10.81s CPU 49.88s WALL ( 2 calls) dynmatrix : 9.25s CPU 42.19s WALL ( 1 calls) phqscf : 10.81s CPU 49.88s WALL ( 2 calls) solve_linter : 10.72s CPU 49.47s WALL ( 7 calls) drhodv : 0.05s CPU 0.21s WALL ( 7 calls) dynmat0 : 0.02s CPU 0.07s WALL ( 1 calls) dynmat_us : 0.01s CPU 0.05s WALL ( 1 calls) d2ionq : 0.00s CPU 0.01s WALL ( 1 calls) dynmat_us : 0.01s CPU 0.05s WALL ( 1 calls) phqscf : 10.81s CPU 49.88s WALL ( 2 calls) solve_linter : 10.72s CPU 49.47s WALL ( 7 calls) solve_linter : 10.72s CPU 49.47s WALL ( 7 calls) dvqpsi_us : 0.18s CPU 0.82s WALL ( 116 calls) ortho : 0.06s CPU 0.26s WALL ( 740 calls) cgsolve : 8.39s CPU 38.70s WALL ( 740 calls) incdrhoscf : 0.79s CPU 3.84s WALL ( 740 calls) vpsifft : 0.84s CPU 3.73s WALL ( 624 calls) dv_of_drho : 0.04s CPU 0.27s WALL ( 43 calls) mix_pot : 0.03s CPU 0.21s WALL ( 43 calls) psymdvscf : 0.04s CPU 0.08s WALL ( 43 calls) dvqpsi_us : 0.18s CPU 0.82s WALL ( 116 calls) dvqpsi_us_on : 0.00s CPU 0.01s WALL ( 116 calls) cgsolve : 8.39s CPU 38.70s WALL ( 740 calls) ch_psi : 7.98s CPU 36.76s WALL ( 6874 calls) ch_psi : 7.98s CPU 36.76s WALL ( 6874 calls) h_psiq : 7.07s CPU 32.70s WALL ( 6874 calls) last : 0.89s CPU 3.96s WALL ( 6874 calls) h_psiq : 7.07s CPU 32.70s WALL ( 6874 calls) firstfft : 2.21s CPU 11.63s WALL ( 24590 calls) secondfft : 4.34s CPU 18.39s WALL ( 24590 calls) add_vuspsi : 0.03s CPU 0.18s WALL ( 7722 calls) incdrhoscf : 0.79s CPU 3.84s WALL ( 740 calls) General routines calbec : 0.74s CPU 3.51s WALL ( 15308 calls) fft : 0.04s CPU 0.28s WALL ( 139 calls) ffts : 0.05s CPU 0.26s WALL ( 158 calls) fftw : 9.02s CPU 41.38s WALL ( 67616 calls) davcio : 0.00s CPU 0.20s WALL ( 4126 calls) write_rec : 0.31s CPU 0.98s WALL ( 50 calls) PHonon/examples/Image_example/reference/q2r.out0000644000700200004540000001060012053145632021022 0ustar marsamoscm Program Q2R v.5.0.1 (svn rev. 9247) starts on 5Aug2012 at 14: 6:27 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 2 processors R & G space division: proc/pool = 2 reading grid info from file alas.dyn0 reading force constants from file alas.dyn1 macroscopic fields = T 13.74420 0.00000 0.00000 0.00000 13.74420 -0.00000 0.00000 -0.00000 13.74420 na= 1 1.88265 -0.00000 0.00000 -0.00000 1.88265 0.00000 0.00000 -0.00000 1.88265 na= 2 -3.23374 -0.00000 -0.00000 0.00000 -3.23374 0.00000 -0.00000 0.00000 -3.23374 nqs= 1 q= 0.00000000 0.00000000 0.00000000 reading force constants from file alas.dyn2 nqs= 8 q= -0.25000000 0.25000000 -0.25000000 q= 0.25000000 -0.25000000 0.25000000 q= 0.25000000 0.25000000 0.25000000 q= -0.25000000 -0.25000000 -0.25000000 q= 0.25000000 -0.25000000 -0.25000000 q= -0.25000000 0.25000000 0.25000000 q= -0.25000000 -0.25000000 0.25000000 q= 0.25000000 0.25000000 -0.25000000 reading force constants from file alas.dyn3 nqs= 4 q= 0.50000000 -0.50000000 0.50000000 q= -0.50000000 -0.50000000 -0.50000000 q= -0.50000000 0.50000000 0.50000000 q= 0.50000000 0.50000000 -0.50000000 reading force constants from file alas.dyn4 nqs= 6 q= 0.00000000 0.50000000 0.00000000 q= -0.50000000 0.00000000 0.00000000 q= 0.00000000 0.00000000 -0.50000000 q= 0.50000000 0.00000000 0.00000000 q= 0.00000000 -0.50000000 0.00000000 q= 0.00000000 0.00000000 0.50000000 reading force constants from file alas.dyn5 nqs= 24 q= 0.75000000 -0.25000000 0.75000000 q= -0.75000000 0.25000000 -0.75000000 q= -0.75000000 -0.25000000 -0.75000000 q= 0.75000000 0.25000000 0.75000000 q= 0.25000000 -0.75000000 0.75000000 q= -0.25000000 0.75000000 -0.75000000 q= 0.75000000 -0.75000000 0.25000000 q= -0.75000000 0.75000000 -0.25000000 q= -0.25000000 -0.75000000 -0.75000000 q= 0.25000000 0.75000000 0.75000000 q= -0.75000000 0.25000000 0.75000000 q= 0.75000000 -0.25000000 -0.75000000 q= 0.75000000 0.75000000 -0.25000000 q= -0.75000000 -0.75000000 0.25000000 q= -0.75000000 -0.75000000 -0.25000000 q= 0.75000000 0.75000000 0.25000000 q= -0.75000000 0.75000000 0.25000000 q= 0.75000000 -0.75000000 -0.25000000 q= 0.75000000 0.25000000 -0.75000000 q= -0.75000000 -0.25000000 0.75000000 q= -0.25000000 0.75000000 0.75000000 q= 0.25000000 -0.75000000 -0.75000000 q= 0.25000000 0.75000000 -0.75000000 q= -0.25000000 -0.75000000 0.75000000 reading force constants from file alas.dyn6 nqs= 12 q= 0.50000000 0.00000000 0.50000000 q= -0.50000000 0.00000000 -0.50000000 q= 0.00000000 -0.50000000 0.50000000 q= 0.50000000 -0.50000000 0.00000000 q= 0.00000000 -0.50000000 -0.50000000 q= -0.50000000 0.00000000 0.50000000 q= 0.50000000 0.50000000 0.00000000 q= -0.50000000 -0.50000000 0.00000000 q= -0.50000000 0.50000000 0.00000000 q= 0.50000000 0.00000000 -0.50000000 q= 0.00000000 0.50000000 0.50000000 q= 0.00000000 0.50000000 -0.50000000 reading force constants from file alas.dyn7 nqs= 3 q= 0.00000000 -1.00000000 0.00000000 q= 0.00000000 0.00000000 -1.00000000 q= -1.00000000 0.00000000 0.00000000 reading force constants from file alas.dyn8 nqs= 6 q= -0.50000000 -1.00000000 0.00000000 q= 0.50000000 1.00000000 0.00000000 q= 0.00000000 -1.00000000 -0.50000000 q= 0.00000000 1.00000000 0.50000000 q= 0.00000000 -0.50000000 -1.00000000 q= 0.00000000 0.50000000 1.00000000 q-space grid ok, #points = 64 fft-check success (sum of imaginary terms < 10^-12) Q2R : 0.03s CPU 0.03s WALL This run was terminated on: 14: 6:27 5Aug2012 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/Image_example/reference/phdos.out0000644000700200004540000000152012053145632021434 0ustar marsamoscm Program MATDYN v.5.0.1 (svn rev. 9247) starts on 5Aug2012 at 14: 6:29 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 2 processors R & G space division: proc/pool = 2 MATDYN : 0.35s CPU 0.35s WALL This run was terminated on: 14: 6:29 5Aug2012 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/Image_example/reference/alas.scf.out0000644000700200004540000002543312053145632022022 0ustar marsamoscm Program PWSCF v.5.0.1 (svn rev. 9247) starts on 5Aug2012 at 14: 5: 9 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 2 processors R & G space division: proc/pool = 2 Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Waiting for input... Reading input from standard input Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 229 Max 121 121 43 1224 1224 230 Sum 241 241 85 2445 2445 459 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 2 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000 k( 2) = ( 0.2500000 0.2500000 0.7500000), wk = 1.5000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 157, 4) NL pseudopotentials 0.02 Mb ( 157, 8) Each V/rho on FFT grid 0.06 Mb ( 4000) Each G-vector array 0.01 Mb ( 1224) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 157, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) Arrays for rho mixing 0.49 Mb ( 4000, 8) Initial potential from superposition of free atoms starting charge 7.99774, renormalised to 8.00000 Starting wfc are 8 randomized atomic wfcs total cpu time spent up to now is 0.1 secs per-process dynamical memory: 3.4 Mb Self-consistent Calculation iteration # 1 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.16E-04, avg # of iterations = 1.0 total cpu time spent up to now is 0.1 secs total energy = -16.97731578 Ry Harris-Foulkes estimate = -17.00947402 Ry estimated scf accuracy < 0.07330286 Ry iteration # 2 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.16E-04, avg # of iterations = 2.0 total cpu time spent up to now is 0.1 secs total energy = -16.98748643 Ry Harris-Foulkes estimate = -16.98977476 Ry estimated scf accuracy < 0.00533810 Ry iteration # 3 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-05, avg # of iterations = 2.5 total cpu time spent up to now is 0.1 secs total energy = -16.98876481 Ry Harris-Foulkes estimate = -16.98878218 Ry estimated scf accuracy < 0.00026520 Ry iteration # 4 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-06, avg # of iterations = 1.0 total cpu time spent up to now is 0.1 secs total energy = -16.98877360 Ry Harris-Foulkes estimate = -16.98877706 Ry estimated scf accuracy < 0.00000662 Ry iteration # 5 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.27E-08, avg # of iterations = 3.0 total cpu time spent up to now is 0.2 secs total energy = -16.98877670 Ry Harris-Foulkes estimate = -16.98877687 Ry estimated scf accuracy < 0.00000029 Ry iteration # 6 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-09, avg # of iterations = 2.0 total cpu time spent up to now is 0.2 secs total energy = -16.98877678 Ry Harris-Foulkes estimate = -16.98877679 Ry estimated scf accuracy < 0.00000002 Ry iteration # 7 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-10, avg # of iterations = 2.0 total cpu time spent up to now is 0.2 secs End of self-consistent calculation k = 0.2500 0.2500 0.2500 ( 311 PWs) bands (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.2500 0.2500 0.7500 ( 311 PWs) bands (ev): -5.1816 -0.0414 2.3127 3.5087 ! total energy = -16.98877678 Ry Harris-Foulkes estimate = -16.98877679 Ry estimated scf accuracy < 4.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 3.42291844 Ry hartree contribution = 1.56208898 Ry xc contribution = -4.83631829 Ry ewald contribution = -17.13746592 Ry convergence has been achieved in 7 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -5.09 -0.00003459 0.00000000 0.00000000 -5.09 0.00 0.00 0.00000000 -0.00003459 -0.00000000 0.00 -5.09 -0.00 0.00000000 -0.00000000 -0.00003459 0.00 -0.00 -5.09 Writing output data file alas.save init_run : 0.06s CPU 0.06s WALL ( 1 calls) electrons : 0.10s CPU 0.11s WALL ( 1 calls) forces : 0.00s CPU 0.00s WALL ( 1 calls) stress : 0.01s CPU 0.02s WALL ( 1 calls) Called by init_run: wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 0.06s CPU 0.06s WALL ( 8 calls) sum_band : 0.01s CPU 0.02s WALL ( 8 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 8 calls) mix_rho : 0.00s CPU 0.00s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.00s WALL ( 38 calls) cegterg : 0.06s CPU 0.06s WALL ( 16 calls) Called by *egterg: h_psi : 0.05s CPU 0.06s WALL ( 49 calls) g_psi : 0.00s CPU 0.00s WALL ( 31 calls) cdiaghg : 0.00s CPU 0.00s WALL ( 45 calls) Called by h_psi: add_vuspsi : 0.00s CPU 0.00s WALL ( 49 calls) General routines calbec : 0.00s CPU 0.00s WALL ( 53 calls) fft : 0.01s CPU 0.01s WALL ( 38 calls) fftw : 0.05s CPU 0.05s WALL ( 454 calls) davcio : 0.00s CPU 0.00s WALL ( 54 calls) Parallel routines fft_scatter : 0.02s CPU 0.02s WALL ( 492 calls) PWSCF : 0.26s CPU 0.28s WALL This run was terminated on: 14: 5: 9 5Aug2012 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/Image_example/reference/matdyn.out0000644000700200004540000000152012053145632021613 0ustar marsamoscm Program MATDYN v.5.0.1 (svn rev. 9247) starts on 5Aug2012 at 14: 6:28 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 2 processors R & G space division: proc/pool = 2 MATDYN : 0.01s CPU 0.02s WALL This run was terminated on: 14: 6:28 5Aug2012 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/Image_example/reference/alas.ph.out10000644000700200004540000023336512053145632021744 0ustar marsamoscm Program PHONON v.5.0.1 (svn rev. 9247) starts on 5Aug2012 at 14:33:10 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 2 processors R & G space division: proc/pool = 2 Ultrasoft (Vanderbilt) Pseudopotentials Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 229 Max 121 121 43 1224 1224 230 Sum 241 241 85 2445 2445 459 8 / 8 q-points for this run, from 1 to 8: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.0000000 0.0000000 0.0000000 Restart after Phonon calculation bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 25 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 2 PseudoPot. # 1 for Al read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Electric field: Dielectric constant Born effective charges in two ways Atomic displacements: There are 2 irreducible representations Representation 1 3 modes -T_2 G_15 P_4 Done Representation 2 3 modes -T_2 G_15 P_4 Done PHONON : 0.33s CPU 0.36s WALL Dielectric constant in cartesian axis ( 13.744199422 0.000000000 0.000000000 ) ( 0.000000000 13.744199422 -0.000000000 ) ( 0.000000000 -0.000000000 13.744199422 ) Effective charges (d Force / dE) in cartesian axis atom 1 Al Ex ( 1.88265 -0.00000 0.00000 ) Ey ( -0.00000 1.88265 0.00000 ) Ez ( 0.00000 -0.00000 1.88265 ) atom 2 As Ex ( -3.23374 -0.00000 -0.00000 ) Ey ( 0.00000 -3.23374 0.00000 ) Ez ( -0.00000 0.00000 -3.23374 ) Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Dielectric constant in cartesian axis ( 13.744199422 0.000000000 0.000000000 ) ( 0.000000000 13.744199422 -0.000000000 ) ( 0.000000000 -0.000000000 13.744199422 ) Effective charges (d Force / dE) in cartesian axis atom 1 Al Ex ( 1.88265 -0.00000 0.00000 ) Ey ( -0.00000 1.88265 0.00000 ) Ez ( 0.00000 -0.00000 1.88265 ) atom 2 As Ex ( -3.23374 -0.00000 -0.00000 ) Ey ( 0.00000 -3.23374 0.00000 ) Ez ( -0.00000 0.00000 -3.23374 ) Effective charges (d P / du) in cartesian axis atom 1 Al Px ( 1.88284 0.00000 0.00000 ) Py ( 0.00000 1.88284 -0.00000 ) Pz ( 0.00000 -0.00000 1.88284 ) atom 2 As Px ( -3.23837 0.00000 -0.00000 ) Py ( -0.00000 -3.23837 0.00000 ) Pz ( -0.00000 0.00000 -3.23837 ) Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** omega( 1) = 0.164764 [THz] = 5.495924 [cm-1] omega( 2) = 0.164764 [THz] = 5.495924 [cm-1] omega( 3) = 0.164764 [THz] = 5.495924 [cm-1] omega( 4) = 11.258797 [THz] = 375.553058 [cm-1] omega( 5) = 11.258797 [THz] = 375.553058 [cm-1] omega( 6) = 11.258797 [THz] = 375.553058 [cm-1] ************************************************************************** Mode symmetry, T_d (-43m) point group: omega( 1 - 3) = 5.5 [cm-1] --> T_2 G_15 P_4 I+R omega( 4 - 6) = 375.6 [cm-1] --> T_2 G_15 P_4 I+R ************************************************************************** Calculation of q = -0.2500000 0.2500000 -0.2500000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 264 Max 121 121 43 1224 1224 267 Sum 241 241 85 2445 2445 531 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 20 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1875000 k( 2) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.3750000 k( 4) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1875000 k( 8) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0000000 k( 9) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 10) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 11) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.1875000 k( 12) = ( -0.5000000 0.5000000 -1.0000000), wk = 0.0000000 k( 13) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.1875000 k( 14) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 15) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.3750000 k( 16) = ( -0.5000000 0.0000000 -1.0000000), wk = 0.0000000 k( 17) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1875000 k( 18) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0000000 k( 19) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1875000 k( 20) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 165, 4) NL pseudopotentials 0.02 Mb ( 165, 8) Each V/rho on FFT grid 0.06 Mb ( 4000) Each G-vector array 0.01 Mb ( 1224) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 165, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso_sissa/tmp/_ph0/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs Restart after Phonon calculation bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( -0.2500000 0.2500000 -0.2500000 ) 6 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 20 PseudoPot. # 1 for Al read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -E L_3 Done Representation 2 1 modes -A_1 L_1 Done Representation 3 2 modes -E L_3 Done Representation 4 2 modes -A_1 L_1 Done PHONON : 0.42s CPU 0.44s WALL Number of q in the star = 4 List of q in the star: 1 -0.250000000 0.250000000 -0.250000000 2 0.250000000 0.250000000 0.250000000 3 0.250000000 -0.250000000 -0.250000000 4 -0.250000000 -0.250000000 0.250000000 In addition there is the -q list: 1 0.250000000 -0.250000000 0.250000000 2 -0.250000000 -0.250000000 -0.250000000 3 -0.250000000 0.250000000 0.250000000 4 0.250000000 0.250000000 -0.250000000 Diagonalizing the dynamical matrix q = ( -0.250000000 0.250000000 -0.250000000 ) ************************************************************************** omega( 1) = 1.761297 [THz] = 58.750539 [cm-1] omega( 2) = 1.761297 [THz] = 58.750539 [cm-1] omega( 3) = 4.534047 [THz] = 151.239520 [cm-1] omega( 4) = 11.004836 [THz] = 367.081815 [cm-1] omega( 5) = 11.004836 [THz] = 367.081815 [cm-1] omega( 6) = 12.136555 [THz] = 404.831896 [cm-1] ************************************************************************** Mode symmetry, C_3v (3m) point group: omega( 1 - 2) = 58.8 [cm-1] --> E L_3 omega( 3 - 3) = 151.2 [cm-1] --> A_1 L_1 omega( 4 - 5) = 367.1 [cm-1] --> E L_3 omega( 6 - 6) = 404.8 [cm-1] --> A_1 L_1 ************************************************************************** Calculation of q = 0.5000000 -0.5000000 0.5000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 267 Max 121 121 43 1224 1224 270 Sum 241 241 85 2445 2445 537 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 10 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.3750000 k( 2) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.7500000 k( 4) = ( 0.7500000 -0.2500000 1.2500000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 6) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 7) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.3750000 k( 8) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 9) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.3750000 k( 10) = ( -0.2500000 -0.7500000 0.7500000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 159, 4) NL pseudopotentials 0.02 Mb ( 159, 8) Each V/rho on FFT grid 0.06 Mb ( 4000) Each G-vector array 0.01 Mb ( 1224) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 159, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso_sissa/tmp/_ph0/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs Restart after Phonon calculation bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.5000000 -0.5000000 0.5000000 ) 7 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 10 PseudoPot. # 1 for Al read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -E L_3 Done Representation 2 1 modes -A_1 L_1 Done Representation 3 2 modes -E L_3 Done Representation 4 2 modes -A_1 L_1 Done PHONON : 0.50s CPU 0.53s WALL Number of q in the star = 4 List of q in the star: 1 0.500000000 -0.500000000 0.500000000 2 -0.500000000 -0.500000000 -0.500000000 3 -0.500000000 0.500000000 0.500000000 4 0.500000000 0.500000000 -0.500000000 Diagonalizing the dynamical matrix q = ( 0.500000000 -0.500000000 0.500000000 ) ************************************************************************** omega( 1) = 2.016756 [THz] = 67.271731 [cm-1] omega( 2) = 2.016756 [THz] = 67.271731 [cm-1] omega( 3) = 6.494388 [THz] = 216.629472 [cm-1] omega( 4) = 10.940885 [THz] = 364.948628 [cm-1] omega( 5) = 10.940885 [THz] = 364.948628 [cm-1] omega( 6) = 11.551673 [THz] = 385.322341 [cm-1] ************************************************************************** Mode symmetry, C_3v (3m) point group: omega( 1 - 2) = 67.3 [cm-1] --> E L_3 omega( 3 - 3) = 216.6 [cm-1] --> A_1 L_1 omega( 4 - 5) = 364.9 [cm-1] --> E L_3 omega( 6 - 6) = 385.3 [cm-1] --> A_1 L_1 ************************************************************************** Calculation of q = 0.0000000 0.5000000 0.0000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 264 Max 121 121 43 1224 1224 267 Sum 241 241 85 2445 2445 531 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 24 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 2) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.2500000 k( 4) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.1250000 k( 6) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 8) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0000000 k( 9) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 10) = ( 0.2500000 0.7500000 -0.2500000), wk = 0.0000000 k( 11) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.1250000 k( 12) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 13) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.2500000 k( 14) = ( -0.2500000 0.2500000 0.7500000), wk = 0.0000000 k( 15) = ( 0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 16) = ( 0.2500000 1.2500000 0.2500000), wk = 0.0000000 k( 17) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.2500000 k( 18) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.0000000 k( 19) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.2500000 k( 20) = ( 0.2500000 0.7500000 -0.7500000), wk = 0.0000000 k( 21) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 22) = ( -0.2500000 1.2500000 0.2500000), wk = 0.0000000 k( 23) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 24) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 166, 4) NL pseudopotentials 0.02 Mb ( 166, 8) Each V/rho on FFT grid 0.06 Mb ( 4000) Each G-vector array 0.01 Mb ( 1224) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 166, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso_sissa/tmp/_ph0/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs Restart in Phonon calculation bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.5000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 24 PseudoPot. # 1 for Al read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A_1 D_1 S_1 Done Representation 2 1 modes -A_1 D_1 S_1 Done Representation 3 1 modes -B_1 D_3 S_3 Done Representation 4 1 modes -B_1 D_3 S_3 Done Representation 5 1 modes -B_2 D_4 S_4 Done Representation 6 1 modes -B_2 D_4 S_4 Done PHONON : 0.58s CPU 0.61s WALL Number of q in the star = 6 List of q in the star: 1 0.000000000 0.500000000 0.000000000 2 -0.500000000 0.000000000 0.000000000 3 0.000000000 0.000000000 -0.500000000 4 0.500000000 0.000000000 0.000000000 5 0.000000000 -0.500000000 0.000000000 6 0.000000000 0.000000000 0.500000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.500000000 0.000000000 ) ************************************************************************** omega( 1) = 2.421159 [THz] = 80.761169 [cm-1] omega( 2) = 2.421159 [THz] = 80.761169 [cm-1] omega( 3) = 4.606488 [THz] = 153.655894 [cm-1] omega( 4) = 10.666707 [THz] = 355.803048 [cm-1] omega( 5) = 10.666707 [THz] = 355.803048 [cm-1] omega( 6) = 12.371386 [THz] = 412.665024 [cm-1] ************************************************************************** Mode symmetry, C_2v (mm2) point group: omega( 1 - 2) = 80.8 [cm-1] --> B_1 D_3 S_3 omega( 1 - 2) = 80.8 [cm-1] --> B_2 D_4 S_4 omega( 3 - 3) = 153.7 [cm-1] --> A_1 D_1 S_1 omega( 4 - 5) = 355.8 [cm-1] --> B_1 D_3 S_3 omega( 4 - 5) = 355.8 [cm-1] --> B_2 D_4 S_4 omega( 6 - 6) = 412.7 [cm-1] --> A_1 D_1 S_1 ************************************************************************** Calculation of q = 0.7500000 -0.2500000 0.7500000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 48 1221 1221 322 Max 121 121 49 1224 1224 323 Sum 241 241 97 2445 2445 645 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 40 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 2) = ( 1.0000000 0.0000000 1.0000000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 4) = ( 1.0000000 0.0000000 1.5000000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.5000000 -0.5000000 1.0000000), wk = 0.0000000 k( 9) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0625000 k( 10) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0000000 k( 11) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 12) = ( 1.0000000 0.0000000 0.5000000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 14) = ( 1.0000000 -0.5000000 1.0000000), wk = 0.0000000 k( 15) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 16) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0000000 k( 17) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.1250000 k( 18) = ( 0.5000000 -1.0000000 1.0000000), wk = 0.0000000 k( 19) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 20) = ( 0.5000000 -0.5000000 1.5000000), wk = 0.0000000 k( 21) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.1250000 k( 22) = ( 0.0000000 -0.5000000 1.0000000), wk = 0.0000000 k( 23) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0625000 k( 24) = ( 1.0000000 0.5000000 1.0000000), wk = 0.0000000 k( 25) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0625000 k( 26) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0000000 k( 27) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 28) = ( 0.5000000 -0.5000000 0.0000000), wk = 0.0000000 k( 29) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 30) = ( 1.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 31) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 32) = ( 1.0000000 -0.5000000 1.5000000), wk = 0.0000000 k( 33) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 34) = ( 0.5000000 0.0000000 1.5000000), wk = 0.0000000 k( 35) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 36) = ( 0.5000000 0.5000000 1.0000000), wk = 0.0000000 k( 37) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0625000 k( 38) = ( 0.5000000 -1.0000000 0.5000000), wk = 0.0000000 k( 39) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0625000 k( 40) = ( 1.0000000 -1.0000000 1.0000000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 165, 4) NL pseudopotentials 0.02 Mb ( 165, 8) Each V/rho on FFT grid 0.06 Mb ( 4000) Each G-vector array 0.01 Mb ( 1224) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 165, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso_sissa/tmp/_ph0/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.7500000 -0.2500000 0.7500000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A' Done Representation 2 1 modes -A' Done Representation 3 1 modes -A' Done Representation 4 1 modes -A' Done Representation 5 1 modes -A'' Done Representation 6 1 modes -A'' Done PHONON : 0.67s CPU 0.70s WALL Number of q in the star = 12 List of q in the star: 1 0.750000000 -0.250000000 0.750000000 2 -0.750000000 -0.250000000 -0.750000000 3 0.250000000 -0.750000000 0.750000000 4 0.750000000 -0.750000000 0.250000000 5 -0.250000000 -0.750000000 -0.750000000 6 -0.750000000 0.250000000 0.750000000 7 0.750000000 0.750000000 -0.250000000 8 -0.750000000 -0.750000000 -0.250000000 9 -0.750000000 0.750000000 0.250000000 10 0.750000000 0.250000000 -0.750000000 11 -0.250000000 0.750000000 0.750000000 12 0.250000000 0.750000000 -0.750000000 In addition there is the -q list: 1 -0.750000000 0.250000000 -0.750000000 2 0.750000000 0.250000000 0.750000000 3 -0.250000000 0.750000000 -0.750000000 4 -0.750000000 0.750000000 -0.250000000 5 0.250000000 0.750000000 0.750000000 6 0.750000000 -0.250000000 -0.750000000 7 -0.750000000 -0.750000000 0.250000000 8 0.750000000 0.750000000 0.250000000 9 0.750000000 -0.750000000 -0.250000000 10 -0.750000000 -0.250000000 0.750000000 11 0.250000000 -0.750000000 -0.750000000 12 -0.250000000 -0.750000000 0.750000000 Diagonalizing the dynamical matrix q = ( 0.750000000 -0.250000000 0.750000000 ) ************************************************************************** omega( 1) = 2.621013 [THz] = 87.427574 [cm-1] omega( 2) = 3.804601 [THz] = 126.907824 [cm-1] omega( 3) = 5.902910 [THz] = 196.899872 [cm-1] omega( 4) = 10.569002 [THz] = 352.543972 [cm-1] omega( 5) = 10.588660 [THz] = 353.199693 [cm-1] omega( 6) = 11.478108 [THz] = 382.868470 [cm-1] ************************************************************************** Mode symmetry, C_s (m) point group: omega( 1 - 1) = 87.4 [cm-1] --> A'' omega( 2 - 2) = 126.9 [cm-1] --> A' omega( 3 - 3) = 196.9 [cm-1] --> A' omega( 4 - 4) = 352.5 [cm-1] --> A'' omega( 5 - 5) = 353.2 [cm-1] --> A' omega( 6 - 6) = 382.9 [cm-1] --> A' ************************************************************************** Calculation of q = 0.5000000 0.0000000 0.5000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 267 Max 121 121 43 1224 1224 270 Sum 241 241 85 2445 2445 537 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 40 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 2) = ( 0.7500000 0.2500000 0.7500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 4) = ( 0.7500000 0.2500000 1.2500000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.0000000 k( 9) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0625000 k( 10) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 11) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 12) = ( 0.7500000 0.2500000 0.2500000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 14) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0000000 k( 15) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 16) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0000000 k( 17) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.1250000 k( 18) = ( 0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 19) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 20) = ( 0.2500000 -0.2500000 1.2500000), wk = 0.0000000 k( 21) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.1250000 k( 22) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.0000000 k( 23) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0625000 k( 24) = ( 0.7500000 0.7500000 0.7500000), wk = 0.0000000 k( 25) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0625000 k( 26) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0000000 k( 27) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 28) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 29) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 30) = ( 0.7500000 0.2500000 -0.2500000), wk = 0.0000000 k( 31) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 32) = ( 0.7500000 -0.2500000 1.2500000), wk = 0.0000000 k( 33) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 34) = ( 0.2500000 0.2500000 1.2500000), wk = 0.0000000 k( 35) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 36) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0000000 k( 37) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0625000 k( 38) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 39) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0625000 k( 40) = ( 0.7500000 -0.7500000 0.7500000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 162, 4) NL pseudopotentials 0.02 Mb ( 162, 8) Each V/rho on FFT grid 0.06 Mb ( 4000) Each G-vector array 0.01 Mb ( 1224) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 162, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso_sissa/tmp/_ph0/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.5000000 0.0000000 0.5000000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A' Done Representation 2 1 modes -A' Done Representation 3 1 modes -A' Done Representation 4 1 modes -A' Done Representation 5 1 modes -A'' Done Representation 6 1 modes -A'' Done PHONON : 0.76s CPU 0.79s WALL Number of q in the star = 12 List of q in the star: 1 0.500000000 0.000000000 0.500000000 2 -0.500000000 0.000000000 -0.500000000 3 0.000000000 -0.500000000 0.500000000 4 0.500000000 -0.500000000 0.000000000 5 0.000000000 -0.500000000 -0.500000000 6 -0.500000000 0.000000000 0.500000000 7 0.500000000 0.500000000 0.000000000 8 -0.500000000 -0.500000000 0.000000000 9 -0.500000000 0.500000000 0.000000000 10 0.500000000 0.000000000 -0.500000000 11 0.000000000 0.500000000 0.500000000 12 0.000000000 0.500000000 -0.500000000 Diagonalizing the dynamical matrix q = ( 0.500000000 0.000000000 0.500000000 ) ************************************************************************** omega( 1) = 2.515010 [THz] = 83.891700 [cm-1] omega( 2) = 3.827065 [THz] = 127.657144 [cm-1] omega( 3) = 5.424680 [THz] = 180.947837 [cm-1] omega( 4) = 10.719566 [THz] = 357.566239 [cm-1] omega( 5) = 10.737642 [THz] = 358.169194 [cm-1] omega( 6) = 11.303114 [THz] = 377.031286 [cm-1] ************************************************************************** Mode symmetry, C_s (m) point group: omega( 1 - 1) = 83.9 [cm-1] --> A'' omega( 2 - 2) = 127.7 [cm-1] --> A' omega( 3 - 3) = 180.9 [cm-1] --> A' omega( 4 - 4) = 357.6 [cm-1] --> A' omega( 5 - 5) = 358.2 [cm-1] --> A'' omega( 6 - 6) = 377.0 [cm-1] --> A' ************************************************************************** Calculation of q = 0.0000000 -1.0000000 0.0000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 45 1221 1221 304 Max 121 121 46 1224 1224 305 Sum 241 241 91 2445 2445 609 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 6 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000 k( 2) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 1.0000000 k( 4) = ( 0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( 0.2500000 -0.7500000 -0.2500000), wk = 0.5000000 k( 6) = ( 0.2500000 -1.7500000 -0.2500000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 163, 4) NL pseudopotentials 0.02 Mb ( 163, 8) Each V/rho on FFT grid 0.06 Mb ( 4000) Each G-vector array 0.01 Mb ( 1224) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 163, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso_sissa/tmp/_ph0/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 -1.0000000 0.0000000 ) 9 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 6 PseudoPot. # 1 for Al read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -A_1 X_1 W_1 Done Representation 2 1 modes -B_2 X_3 W_2 Done Representation 3 2 modes -E X_5 W_3 Done Representation 4 2 modes -E X_5 W_3 Done PHONON : 0.84s CPU 0.88s WALL Number of q in the star = 3 List of q in the star: 1 0.000000000 -1.000000000 0.000000000 2 0.000000000 0.000000000 -1.000000000 3 -1.000000000 0.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 -1.000000000 0.000000000 ) ************************************************************************** omega( 1) = 2.844755 [THz] = 94.890829 [cm-1] omega( 2) = 2.844755 [THz] = 94.890829 [cm-1] omega( 3) = 6.564972 [THz] = 218.983879 [cm-1] omega( 4) = 10.442991 [THz] = 348.340686 [cm-1] omega( 5) = 10.442991 [THz] = 348.340686 [cm-1] omega( 6) = 12.206782 [THz] = 407.174420 [cm-1] ************************************************************************** Mode symmetry, D_2d (-42m) point group: omega( 1 - 2) = 94.9 [cm-1] --> E X_5 W_3 omega( 3 - 3) = 219.0 [cm-1] --> A_1 X_1 W_1 omega( 4 - 5) = 348.3 [cm-1] --> E X_5 W_3 omega( 6 - 6) = 407.2 [cm-1] --> B_2 X_3 W_2 ************************************************************************** Calculation of q = -0.5000000 -1.0000000 0.0000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 45 1221 1221 304 Max 121 121 46 1224 1224 305 Sum 241 241 91 2445 2445 609 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 16 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.2500000 k( 2) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.2500000 k( 4) = ( -0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.2500000 k( 6) = ( -0.7500000 -1.2500000 -0.2500000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.2500000 k( 8) = ( -0.7500000 -1.2500000 0.7500000), wk = 0.0000000 k( 9) = ( 0.7500000 0.2500000 0.2500000), wk = 0.2500000 k( 10) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 11) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.2500000 k( 12) = ( -0.7500000 -1.2500000 -0.7500000), wk = 0.0000000 k( 13) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.2500000 k( 14) = ( -0.2500000 -0.7500000 -0.7500000), wk = 0.0000000 k( 15) = ( 0.7500000 -0.2500000 0.2500000), wk = 0.2500000 k( 16) = ( 0.2500000 -1.2500000 0.2500000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 182, 4) NL pseudopotentials 0.02 Mb ( 182, 8) Each V/rho on FFT grid 0.06 Mb ( 4000) Each G-vector array 0.01 Mb ( 1224) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 182, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso_sissa/tmp/_ph0/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( -0.5000000 -1.0000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 16 PseudoPot. # 1 for Al read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A W_1 Done Representation 2 1 modes -B W_3 Done Representation 3 1 modes -B W_3 Done Representation 4 1 modes -E W_4 Done Representation 5 1 modes -E W_4 Done Representation 6 1 modes -E* W_2 Done PHONON : 0.92s CPU 0.96s WALL Number of q in the star = 6 List of q in the star: 1 -0.500000000 -1.000000000 0.000000000 2 0.500000000 1.000000000 0.000000000 3 0.000000000 -1.000000000 -0.500000000 4 0.000000000 1.000000000 0.500000000 5 0.000000000 -0.500000000 -1.000000000 6 0.000000000 0.500000000 1.000000000 Diagonalizing the dynamical matrix q = ( -0.500000000 -1.000000000 0.000000000 ) ************************************************************************** omega( 1) = 3.747075 [THz] = 124.988972 [cm-1] omega( 2) = 4.016808 [THz] = 133.986287 [cm-1] omega( 3) = 5.965879 [THz] = 199.000306 [cm-1] omega( 4) = 10.537214 [THz] = 351.483633 [cm-1] omega( 5) = 10.644697 [THz] = 355.068872 [cm-1] omega( 6) = 10.758855 [THz] = 358.876784 [cm-1] ************************************************************************** Mode symmetry, S_4 (-4) point group: omega( 1 - 1) = 125.0 [cm-1] --> B W_3 omega( 2 - 2) = 134.0 [cm-1] --> E W_4 omega( 3 - 3) = 199.0 [cm-1] --> A W_1 omega( 4 - 4) = 351.5 [cm-1] --> B W_3 omega( 5 - 5) = 355.1 [cm-1] --> E* W_2 omega( 6 - 6) = 358.9 [cm-1] --> E W_4 ************************************************************************** init_run : 0.35s CPU 0.36s WALL ( 7 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 7 calls) potinit : 0.03s CPU 0.02s WALL ( 7 calls) Called by electrons: v_of_rho : 0.01s CPU 0.01s WALL ( 8 calls) Called by c_bands: Called by *egterg: Called by h_psi: General routines fft : 0.00s CPU 0.00s WALL ( 24 calls) Parallel routines fft_scatter : 0.00s CPU 0.00s WALL ( 24 calls) PHONON : 0.93s CPU 0.97s WALL INITIALIZATION: phq_setup : 0.09s CPU 0.09s WALL ( 8 calls) init_vloc : 0.01s CPU 0.01s WALL ( 8 calls) init_us_1 : 0.16s CPU 0.16s WALL ( 8 calls) DYNAMICAL MATRIX: phqscf : 0.00s CPU 0.00s WALL ( 8 calls) dynmatrix : 0.06s CPU 0.06s WALL ( 8 calls) phqscf : 0.00s CPU 0.00s WALL ( 8 calls) phqscf : 0.00s CPU 0.00s WALL ( 8 calls) General routines fft : 0.00s CPU 0.00s WALL ( 24 calls) PHonon/examples/Image_example/reference/out.2_00000644000700200004540000012154212053145632020706 0ustar marsamoscm Program PHONON v.5.0.1 (svn rev. 9247) starts on 5Aug2012 at 14:31:56 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 8 processors path-images division: nimage = 4 R & G space division: proc/pool = 2 Ultrasoft (Vanderbilt) Pseudopotentials Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 229 Max 121 121 43 1224 1224 230 Sum 241 241 85 2445 2445 459 Dynamical matrices for ( 4, 4, 4) uniform grid of q-points ( 8q-points): N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Image parallelization. There are 4 images and 38 representations The estimated total work is 336 self-consistent (scf) runs I am image number 2 and my work is about 84 scf runs. I calculate: q point number 5, representations: 5 6 q point number 6, representations: 0 1 2 3 4 Calculation of q = 0.7500000 -0.2500000 0.7500000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 48 1221 1221 322 Max 121 121 49 1224 1224 323 Sum 241 241 97 2445 2445 645 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 40 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 2) = ( 1.0000000 0.0000000 1.0000000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 4) = ( 1.0000000 0.0000000 1.5000000), wk = 0.0000000 k( 5) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.1250000 k( 6) = ( 0.5000000 -0.5000000 1.0000000), wk = 0.0000000 k( 7) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 8) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0000000 k( 9) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0625000 k( 10) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0000000 k( 11) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 12) = ( 1.0000000 0.0000000 0.5000000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 14) = ( 1.0000000 -0.5000000 1.0000000), wk = 0.0000000 k( 15) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.1250000 k( 16) = ( 0.5000000 -1.0000000 1.0000000), wk = 0.0000000 k( 17) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0625000 k( 18) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0000000 k( 19) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 20) = ( 0.5000000 -0.5000000 1.5000000), wk = 0.0000000 k( 21) = ( 0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 22) = ( 1.0000000 -0.5000000 0.0000000), wk = 0.0000000 k( 23) = ( -0.7500000 0.2500000 -0.2500000), wk = 0.1250000 k( 24) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0000000 k( 25) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0625000 k( 26) = ( 1.0000000 0.5000000 1.0000000), wk = 0.0000000 k( 27) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 28) = ( 0.5000000 -0.5000000 0.0000000), wk = 0.0000000 k( 29) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 30) = ( 1.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 31) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 32) = ( 1.0000000 -0.5000000 1.5000000), wk = 0.0000000 k( 33) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 34) = ( 0.5000000 0.0000000 1.5000000), wk = 0.0000000 k( 35) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 36) = ( 0.5000000 0.5000000 1.0000000), wk = 0.0000000 k( 37) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0625000 k( 38) = ( 0.5000000 -1.0000000 0.5000000), wk = 0.0000000 k( 39) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0625000 k( 40) = ( 1.0000000 -1.0000000 1.0000000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 165, 4) NL pseudopotentials 0.02 Mb ( 165, 8) Each V/rho on FFT grid 0.06 Mb ( 4000) Each G-vector array 0.01 Mb ( 1224) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 165, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso_sissa/tmp/_ph2/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs total cpu time spent up to now is 0.2 secs per-process dynamical memory: 4.5 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.0 total cpu time spent up to now is 4.0 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3575 1.7035 4.6970 4.6970 k = 1.0000 0.0000 1.0000 band energies (ev): -4.8216 -0.4470 2.9274 2.9274 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k = 1.0000 0.0000 1.5000 band energies (ev): -4.7852 -0.0517 1.7949 2.1910 k =-0.2500-0.2500 0.2500 band energies (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.5000-0.5000 1.0000 band energies (ev): -5.5287 0.5005 2.1485 4.2663 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.5000 0.0000 0.5000 band energies (ev): -5.5287 0.5005 2.1485 4.2663 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.5000-0.5000 0.5000 band energies (ev): -5.4218 -0.6403 4.3483 4.3483 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3575 1.7035 4.6970 4.6970 k = 1.0000 0.0000 0.5000 band energies (ev): -4.7852 -0.0517 1.7949 2.1910 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3575 1.7035 4.6970 4.6970 k = 1.0000-0.5000 1.0000 band energies (ev): -6.1430 1.9396 3.7847 3.7847 k =-0.2500-0.7500 0.2500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.5000-1.0000 1.0000 band energies (ev): -6.1430 1.9396 3.7847 3.7847 k =-0.2500 0.7500-0.2500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.5000 0.5000 0.5000 band energies (ev): -5.4218 -0.6403 4.3483 4.3483 k =-0.2500-0.2500 0.7500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.5000-0.5000 1.5000 band energies (ev): -5.4218 -0.6403 4.3483 4.3483 k = 0.2500-0.2500-0.7500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k = 1.0000-0.5000 0.0000 band energies (ev): -4.7852 -0.0517 1.7949 2.1910 k =-0.7500 0.2500-0.2500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.0000 0.0000 0.5000 band energies (ev): -6.1430 1.9396 3.7847 3.7847 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k = 1.0000 0.5000 1.0000 band energies (ev): -6.1430 1.9396 3.7847 3.7847 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.5000-0.5000 0.0000 band energies (ev): -5.5287 0.5005 2.1485 4.2663 k = 0.2500 0.2500-0.7500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k = 1.0000 0.0000 0.0000 band energies (ev): -4.8216 -0.4470 2.9274 2.9274 k = 0.2500-0.2500 0.7500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k = 1.0000-0.5000 1.5000 band energies (ev): -5.5287 0.5005 2.1485 4.2663 k =-0.2500 0.2500 0.7500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.5000 0.0000 1.5000 band energies (ev): -5.5287 0.5005 2.1485 4.2663 k =-0.2500 0.7500 0.2500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.5000 0.5000 1.0000 band energies (ev): -5.5287 0.5005 2.1485 4.2663 k =-0.2500-0.7500-0.2500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.5000-1.0000 0.5000 band energies (ev): -5.5287 0.5005 2.1485 4.2663 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k = 1.0000-1.0000 1.0000 band energies (ev): -6.9797 5.1761 5.1761 5.1761 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.7500000 -0.2500000 0.7500000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A' Not done in this run Representation 2 1 modes -A' Not done in this run Representation 3 1 modes -A' Not done in this run Representation 4 1 modes -A' Not done in this run Representation 5 1 modes -A'' To be done Representation 6 1 modes -A'' To be done Compute atoms: 1, 2, PHONON : 1.39s CPU 6.41s WALL Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 7.4 secs av.it.: 4.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.137E-05 iter # 2 total cpu time : 8.8 secs av.it.: 8.4 thresh= 0.117E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.199E-06 iter # 3 total cpu time : 10.3 secs av.it.: 8.2 thresh= 0.446E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.673E-09 iter # 4 total cpu time : 11.7 secs av.it.: 7.8 thresh= 0.259E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.180E-10 iter # 5 total cpu time : 13.0 secs av.it.: 7.5 thresh= 0.425E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.660E-14 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 14.3 secs av.it.: 5.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.102E-04 iter # 2 total cpu time : 15.7 secs av.it.: 8.4 thresh= 0.320E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.164E-05 iter # 3 total cpu time : 17.1 secs av.it.: 8.2 thresh= 0.128E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.397E-09 iter # 4 total cpu time : 18.5 secs av.it.: 8.1 thresh= 0.199E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.143E-10 iter # 5 total cpu time : 19.9 secs av.it.: 8.2 thresh= 0.378E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.567E-13 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 0 is not done Calculation of q = 0.5000000 0.0000000 0.5000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 267 Max 121 121 43 1224 1224 270 Sum 241 241 85 2445 2445 537 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 40 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 2) = ( 0.7500000 0.2500000 0.7500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 4) = ( 0.7500000 0.2500000 1.2500000), wk = 0.0000000 k( 5) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.1250000 k( 6) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.0000000 k( 7) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 8) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0000000 k( 9) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0625000 k( 10) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 11) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 12) = ( 0.7500000 0.2500000 0.2500000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 14) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0000000 k( 15) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.1250000 k( 16) = ( 0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 17) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0625000 k( 18) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0000000 k( 19) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 20) = ( 0.2500000 -0.2500000 1.2500000), wk = 0.0000000 k( 21) = ( 0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 22) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 23) = ( -0.7500000 0.2500000 -0.2500000), wk = 0.1250000 k( 24) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0000000 k( 25) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0625000 k( 26) = ( 0.7500000 0.7500000 0.7500000), wk = 0.0000000 k( 27) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 28) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 29) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 30) = ( 0.7500000 0.2500000 -0.2500000), wk = 0.0000000 k( 31) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 32) = ( 0.7500000 -0.2500000 1.2500000), wk = 0.0000000 k( 33) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 34) = ( 0.2500000 0.2500000 1.2500000), wk = 0.0000000 k( 35) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 36) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0000000 k( 37) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0625000 k( 38) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 39) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0625000 k( 40) = ( 0.7500000 -0.7500000 0.7500000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 162, 4) NL pseudopotentials 0.02 Mb ( 162, 8) Each V/rho on FFT grid 0.06 Mb ( 4000) Each G-vector array 0.01 Mb ( 1224) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 162, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso_sissa/tmp/_ph2/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs total cpu time spent up to now is 4.8 secs per-process dynamical memory: 7.6 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.7 total cpu time spent up to now is 8.7 secs End of band structure calculation k = 0.2500 0.2500 0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.7500 0.2500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500 0.2500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.7500 0.2500 1.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500-0.2500 0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.2500-0.2500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500 0.2500-0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.2500 0.2500 0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k =-0.2500-0.2500-0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.2500-0.2500 0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.2500 0.2500-0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.7500 0.2500 0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500-0.2500 0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.7500-0.2500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500-0.7500 0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500-0.7500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500 0.7500-0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500 0.7500 0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500-0.2500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500-0.2500 1.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500-0.2500-0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.7500-0.2500-0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.7500 0.2500-0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500 0.2500 0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.2500 0.7500 0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.7500 0.7500 0.7500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k =-0.2500-0.2500-0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500-0.2500-0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.2500 0.2500-0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.7500 0.2500-0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500-0.2500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.7500-0.2500 1.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500 0.2500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500 0.2500 1.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500 0.7500 0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500 0.7500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500-0.7500-0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500-0.7500 0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500-0.7500 0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.7500-0.7500 0.7500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.5000000 0.0000000 0.5000000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A' To be done Representation 2 1 modes -A' To be done Representation 3 1 modes -A' To be done Representation 4 1 modes -A' To be done Representation 5 1 modes -A'' Not done in this run Representation 6 1 modes -A'' Not done in this run Compute atoms: 1, 2, Alpha used in Ewald sum = 0.7000 PHONON : 5.37s CPU 25.06s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 26.2 secs av.it.: 6.3 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.207E-03 iter # 2 total cpu time : 27.6 secs av.it.: 8.7 thresh= 0.144E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.732E-03 iter # 3 total cpu time : 28.9 secs av.it.: 7.6 thresh= 0.271E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.164E-05 iter # 4 total cpu time : 30.4 secs av.it.: 8.3 thresh= 0.128E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.528E-08 iter # 5 total cpu time : 31.9 secs av.it.: 8.5 thresh= 0.727E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.399E-09 iter # 6 total cpu time : 33.3 secs av.it.: 8.6 thresh= 0.200E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.121E-10 iter # 7 total cpu time : 34.8 secs av.it.: 8.3 thresh= 0.348E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.120E-11 iter # 8 total cpu time : 36.4 secs av.it.: 8.3 thresh= 0.110E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.673E-12 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 37.9 secs av.it.: 5.6 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.252E-04 iter # 2 total cpu time : 39.8 secs av.it.: 8.7 thresh= 0.502E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.911E-04 iter # 3 total cpu time : 41.5 secs av.it.: 7.5 thresh= 0.954E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.157E-06 iter # 4 total cpu time : 43.4 secs av.it.: 8.6 thresh= 0.396E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.219E-08 iter # 5 total cpu time : 45.3 secs av.it.: 8.6 thresh= 0.468E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.158E-09 iter # 6 total cpu time : 47.2 secs av.it.: 8.6 thresh= 0.126E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.219E-10 iter # 7 total cpu time : 49.1 secs av.it.: 8.6 thresh= 0.468E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.603E-12 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 50.7 secs av.it.: 6.3 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.277E-03 iter # 2 total cpu time : 52.6 secs av.it.: 8.8 thresh= 0.166E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.100E-02 iter # 3 total cpu time : 54.2 secs av.it.: 7.5 thresh= 0.316E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.109E-05 iter # 4 total cpu time : 56.0 secs av.it.: 8.7 thresh= 0.104E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.636E-08 iter # 5 total cpu time : 57.6 secs av.it.: 8.2 thresh= 0.798E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.424E-09 iter # 6 total cpu time : 59.3 secs av.it.: 8.5 thresh= 0.206E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.927E-11 iter # 7 total cpu time : 60.8 secs av.it.: 8.6 thresh= 0.304E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.230E-11 iter # 8 total cpu time : 62.3 secs av.it.: 8.4 thresh= 0.152E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.384E-11 iter # 9 total cpu time : 63.7 secs av.it.: 7.5 thresh= 0.196E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.625E-14 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 64.9 secs av.it.: 5.7 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.690E-04 iter # 2 total cpu time : 66.4 secs av.it.: 8.5 thresh= 0.831E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.223E-03 iter # 3 total cpu time : 67.7 secs av.it.: 7.5 thresh= 0.149E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.509E-06 iter # 4 total cpu time : 69.2 secs av.it.: 8.2 thresh= 0.713E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.424E-08 iter # 5 total cpu time : 70.6 secs av.it.: 8.0 thresh= 0.651E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.799E-10 iter # 6 total cpu time : 71.9 secs av.it.: 8.8 thresh= 0.894E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.155E-10 iter # 7 total cpu time : 73.2 secs av.it.: 8.7 thresh= 0.394E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.154E-12 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 5 is not done init_run : 0.10s CPU 0.44s WALL ( 2 calls) electrons : 1.60s CPU 7.66s WALL ( 2 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 2 calls) potinit : 0.01s CPU 0.03s WALL ( 2 calls) Called by electrons: c_bands : 1.60s CPU 7.66s WALL ( 2 calls) v_of_rho : 0.01s CPU 0.03s WALL ( 3 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.14s WALL ( 1080 calls) cegterg : 1.35s CPU 6.50s WALL ( 80 calls) Called by *egterg: h_psi : 1.26s CPU 6.01s WALL ( 1068 calls) g_psi : 0.00s CPU 0.02s WALL ( 908 calls) cdiaghg : 0.15s CPU 0.64s WALL ( 988 calls) Called by h_psi: add_vuspsi : 0.04s CPU 0.20s WALL ( 8647 calls) General routines calbec : 0.92s CPU 4.51s WALL ( 16986 calls) fft : 0.04s CPU 0.25s WALL ( 133 calls) ffts : 0.04s CPU 0.26s WALL ( 156 calls) fftw : 10.38s CPU 51.99s WALL ( 75438 calls) davcio : 0.02s CPU 0.23s WALL ( 4568 calls) Parallel routines fft_scatter : 9.15s CPU 46.52s WALL ( 75727 calls) PHONON : 0m14.73s CPU 1m13.28s WALL INITIALIZATION: phq_setup : 0.02s CPU 0.11s WALL ( 2 calls) phq_init : 0.10s CPU 0.44s WALL ( 2 calls) phq_init : 0.10s CPU 0.44s WALL ( 2 calls) init_vloc : 0.00s CPU 0.03s WALL ( 3 calls) init_us_1 : 0.06s CPU 0.27s WALL ( 3 calls) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU 0.06s WALL ( 1 calls) phqscf : 12.26s CPU 61.82s WALL ( 2 calls) dynmatrix : 10.44s CPU 53.24s WALL ( 1 calls) phqscf : 12.26s CPU 61.82s WALL ( 2 calls) solve_linter : 12.16s CPU 61.42s WALL ( 6 calls) drhodv : 0.05s CPU 0.24s WALL ( 6 calls) dynmat0 : 0.01s CPU 0.06s WALL ( 1 calls) dynmat_us : 0.01s CPU 0.05s WALL ( 1 calls) d2ionq : 0.00s CPU 0.01s WALL ( 1 calls) dynmat_us : 0.01s CPU 0.05s WALL ( 1 calls) phqscf : 12.26s CPU 61.82s WALL ( 2 calls) solve_linter : 12.16s CPU 61.42s WALL ( 6 calls) solve_linter : 12.16s CPU 61.42s WALL ( 6 calls) dvqpsi_us : 0.18s CPU 0.95s WALL ( 120 calls) ortho : 0.07s CPU 0.33s WALL ( 820 calls) cgsolve : 9.60s CPU 48.57s WALL ( 820 calls) incdrhoscf : 0.94s CPU 4.80s WALL ( 820 calls) vpsifft : 0.95s CPU 4.71s WALL ( 700 calls) dv_of_drho : 0.04s CPU 0.24s WALL ( 41 calls) mix_pot : 0.03s CPU 0.23s WALL ( 41 calls) psymdvscf : 0.03s CPU 0.06s WALL ( 41 calls) dvqpsi_us : 0.18s CPU 0.95s WALL ( 120 calls) dvqpsi_us_on : 0.00s CPU 0.01s WALL ( 120 calls) cgsolve : 9.60s CPU 48.57s WALL ( 820 calls) ch_psi : 9.08s CPU 45.79s WALL ( 7579 calls) ch_psi : 9.08s CPU 45.79s WALL ( 7579 calls) h_psiq : 8.07s CPU 40.60s WALL ( 7579 calls) last : 0.99s CPU 5.08s WALL ( 7579 calls) h_psiq : 8.07s CPU 40.60s WALL ( 7579 calls) firstfft : 2.74s CPU 13.84s WALL ( 27021 calls) secondfft : 4.67s CPU 23.58s WALL ( 27021 calls) add_vuspsi : 0.04s CPU 0.20s WALL ( 8647 calls) incdrhoscf : 0.94s CPU 4.80s WALL ( 820 calls) General routines calbec : 0.92s CPU 4.51s WALL ( 16986 calls) fft : 0.04s CPU 0.25s WALL ( 133 calls) ffts : 0.04s CPU 0.26s WALL ( 156 calls) fftw : 10.38s CPU 51.99s WALL ( 75438 calls) davcio : 0.02s CPU 0.23s WALL ( 4568 calls) write_rec : 0.28s CPU 0.91s WALL ( 47 calls) PHonon/examples/Image_example/run_example0000755000700200004540000001163312053145632020103 0ustar marsamoscm#!/bin/sh # run from directory where this script is cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname EXAMPLE_DIR=`pwd` # check whether echo has the -e option if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi $ECHO $ECHO "$EXAMPLE_DIR : starting" $ECHO $ECHO "This example illustrates the use of image parallelization in ph.x." $ECHO "It calculates the phonon dos of AlAs in zincblende structure as" $ECHO "example02." $ECHO "NB: It uses the variables PARA_IMAGE_PREFIX and PARA_IMAGE_POSTFIX" $ECHO "in environment_variables" # set the needed environment variables . ../../../environment_variables # required executables and pseudopotentials BIN_LIST="pw.x ph.x q2r.x matdyn.x" PSEUDO_LIST="Al.pz-vbc.UPF As.pz-bhs.UPF" $ECHO $ECHO " executables directory: $BIN_DIR" $ECHO " pseudo directory: $PSEUDO_DIR" $ECHO " temporary directory: $TMP_DIR" $ECHO " checking that needed directories and files exist...\c" # check for directories for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do if test ! -d $DIR ; then $ECHO $ECHO "ERROR: $DIR not existent or not a directory" $ECHO "Aborting" exit 1 fi done for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do if test ! -d $DIR ; then mkdir $DIR fi done cd $EXAMPLE_DIR/results # check for executables for FILE in $BIN_LIST ; do if test ! -x $BIN_DIR/$FILE ; then $ECHO $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable" $ECHO "Aborting" exit 1 fi done # check for pseudopotentials for FILE in $PSEUDO_LIST ; do if test ! -r $PSEUDO_DIR/$FILE ; then $ECHO $ECHO "Downloading $FILE to $PSEUDO_DIR...\c" $WGET $PSEUDO_DIR/$FILE $NETWORK_PSEUDO/$FILE 2> /dev/null fi if test $? != 0; then $ECHO $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable" $ECHO "Aborting" exit 1 fi done $ECHO " done" # how to run executables PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX" PH_IMAGE_COMMAND="$PARA_IMAGE_PREFIX $BIN_DIR/ph.x $PARA_IMAGE_POSTFIX" PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX" Q2R_COMMAND="$PARA_PREFIX $BIN_DIR/q2r.x $PARA_POSTFIX" MATDYN_COMMAND="$PARA_PREFIX $BIN_DIR/matdyn.x $PARA_POSTFIX" $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO " running ph.x with images as: $PH_IMAGE_COMMAND" $ECHO " running ph.x as: $PH_COMMAND" $ECHO " running q2r.x as: $Q2R_COMMAND" $ECHO " running matdyn.x as: $MATDYN_COMMAND" $ECHO # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/* $ECHO " done" # self-consistent calculation cat > alas.scf.in << EOF &control calculation='scf' restart_mode='from_scratch', tstress = .true. tprnfor = .true. prefix='alas', pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' / &system ibrav= 2, celldm(1) =10.50, nat= 2, ntyp= 2, ecutwfc =16.0 / &electrons conv_thr = 1.0d-8 mixing_beta = 0.7 / ATOMIC_SPECIES Al 26.98 Al.pz-vbc.UPF As 74.92 As.pz-bhs.UPF ATOMIC_POSITIONS Al 0.00 0.00 0.00 As 0.25 0.25 0.25 K_POINTS 2 0.25 0.25 0.25 1.0 0.25 0.25 0.75 3.0 EOF $ECHO " running the scf calculation...\c" $PW_COMMAND < alas.scf.in > alas.scf.out check_failure $? $ECHO " done" # phonon calculation on a (444) uniform grid of q-points cat > alas.ph.in << EOF phonons of AlAs &inputph tr2_ph=1.0d-12, prefix='alas', ldisp=.true., nq1=4, nq2=4, nq3=4 amass(1)=26.98, amass(2)=74.92, outdir='$TMP_DIR/', fildyn='alas.dyn', / EOF $ECHO " running the phonon calculation using images...\c" $PH_IMAGE_COMMAND < alas.ph.in > alas.ph.out check_failure $? $ECHO " done" cat > alas.ph.in1 << EOF phonons of AlAs &inputph tr2_ph=1.0d-12, prefix='alas', ldisp=.true., nq1=4, nq2=4, nq3=4 recover=.true., amass(1)=26.98, amass(2)=74.92, outdir='$TMP_DIR/', fildyn='alas.dyn', / EOF $ECHO " running the phonon calculation without images to collect results...\c" $PH_COMMAND < alas.ph.in1 > alas.ph.out1 check_failure $? $ECHO " done" cat > q2r.in < C(R)...\c" $Q2R_COMMAND < q2r.in > q2r.out check_failure $? $ECHO " done" cat > matdyn.in < matdyn.out check_failure $? $ECHO " done" cat > phdos.in < phdos.out check_failure $? $ECHO " done" $ECHO $ECHO "$EXAMPLE_DIR: done" PHonon/examples/Image_example/README0000644000700200004540000000151212053145632016511 0ustar marsamoscmThis example tests the use of images in ph.x. It computes the phonon dispersions of AlAs as in example02. The calculation (run_example) proceeds as follows: 1) make a self-consistent calculation for AlAs without images (input=alas.scf.in, output=alas.scf.out). 2) make a phonon dispersion calculation with images. Each image calculates a part of the q points and of the irreducible representations. (input=alas.ph.in, output=alas.ph.out, out_1_0, ..., out_N_1, N is the number of images). 3) make a phonon dispersion calculation without images recovering the information from outdir/_ph0/{prefix}.phsave. This is a fast calculation where the dynamical matrices are collected, diagonalized, and written on the working directory. (input=alas.ph.in1, output=alas.ph.out1). 4) The rest proceeds as in example02. PHonon/examples/README0000644000700200004540000001232512053145633013761 0ustar marsamoscmThese are instructions on how to run the examples for PHonon package. These examples try to exercise all the programs and features of the PHonon package. If you find that any relevant feature isn't being tested, please contact us (or even better, write and send us a new example). To run the examples, you should follow this procedure: 1) Edit the "environment_variables" file from the main ESPRESSO directory, setting the following variables as needed: BIN_DIR = directory where ESPRESSO executables reside PSEUDO_DIR = directory where pseudopotential files reside TMP_DIR = directory to be used as temporary storage area If you have downloaded the full ESPRESSO distribution, you may set BIN_DIR=$TOPDIR/bin and PSEUDO_DIR=$TOPDIR/pseudo, where $TOPDIR is the root of the ESPRESSO source tree. TMP_DIR must be a directory you have read and write access to, with enough available space to host the temporary files produced by the example runs, and possibly offering high I/O performance (i.e., don't use an NFS-mounted directory). 2) If you want to test the parallel version of ESPRESSO, you will usually have to specify a driver program (such as "poe" or "mpirun") and the number of processors. This can be done by editing PARA_PREFIX and PARA_POSTFIX variables (in the "environment_variables" file). Parallel executables will be run by a command like this: $PARA_PREFIX ph.x $PARA_POSTFIX < file.in > file.out For example, if the command line is like this (as for an IBM SP): poe ph.x -procs 4 < file.in > file.out you should set PARA_PREFIX="poe", PARA_POSTFIX="-procs 4". See section "Running on parallel machines" of the user guide for details. Furthermore, if your machine does not support interactive use, you must run the commands specified below through the batch queueing system installed on that machine. Ask your system administrator for instructions. 3) To run a single example, go to the corresponding directory (for instance, "example/example01") and execute: ./run_example This will create a subdirectory "results", containing the input and output files generated by the calculation. Some examples take only a few seconds to run, while others may require several minutes depending on your system. 4) In each example's directory, the "reference" subdirectory contains verified output files, that you can check your results against. The reference results were generated on a Linux PC with Intel compiler. On different architectures the precise numbers could be slightly different, in particular if different FFT dimensions are automatically selected. For this reason, a plain "diff" of your results against the reference data doesn't work, or at least, it requires human inspection of the results. ----------------------------------------------------------------------- LIST AND CONTENT OF THE EXAMPLES example01: This example shows how to use pw.x and ph.x to calculate phonon frequencies at Gamma and X for Si and C in the diamond structure and for fcc-Ni. example02: This example shows how to calculate interatomic force constants in real space for AlAs in zincblende structure. example03: This example shows how to calculate electron-phonon interaction coefficients at X for fcc Al. example04: This example shows how to use pw.x and phcg.x to calculate the normal modes of a molecule (SiH4) at Gamma. It shows also the use of ph.x for molecules (CH4) at Gamma. example05: This example shows how to use pw.x and ph.x to calculate the Raman tensor for AlAs. example06 This example shows how to use ph.x to calculate the phonon frequencies at Gamma and X of fcc-Pt. example07: This example tests pw.x and ph.x in several cases that require the noncollinear or the spin-orbit part of the code together with the gga. ph.x is used to calculate the phonons at X and Gamma of fcc-Pt with gga, and to calculate the phonons at X and Gamma of fcc-Ni to test the magnetic case with gga with or without spin-orbit (experimental stage). example08: This example tests ph.x together with PAW. example09: This example illustrates how to use pw.x and ph.x to calculate dynamic polarizability of methane molecules (experimental stage) example10: This example tests pw.x and ph.x for the effective charges and dielectric constants with the noncollinear or the spin-orbit part of the code (experimental stage). example11: This example tests pw.x and ph.x for the noncollinear/spin-orbit case and PAW (still experimental). example12: This example shows how to use pw.x and phcg.x to calculate the normal modes of a molecule (SiH4) at Gamma. example13: This example shows how to use pw.x, ph.x and d3.x to calculate the third-order expansion coefficients of the total energy of Si. Additional feature-specific examples: GRID_example This example shows how to use ph.x on a GRID. Recover_example: This example tests the recover feature of ph.x. Partial_example This example tests the computation of a part of the dynamical matrix. Image_example This example tests image parallelism of the phonon code. PHonon/Makefile0000644000700200004540000000325212053145633012722 0ustar marsamoscm# Makefile for PH default: all #all: phonon phgamma_only third_order third_order_q all: phonon phgamma_only third_order phonon: if test -d PH ; then \ ( cd PH ; if test "$(MAKE)" = "" ; then make $(MFLAGS) all; \ else $(MAKE) $(MFLAGS) all ; fi ) ; fi phgamma_only: if test -d Gamma; then \ ( cd Gamma ; if test "$(MAKE)" = "" ; then make $(MFLAGS) all; \ else $(MAKE) $(MFLAGS) all ; fi ) ; fi third_order: if test -d D3; then \ ( cd D3 ; if test "$(MAKE)" = "" ; then make $(MFLAGS) all; \ else $(MAKE) $(MFLAGS) all ; fi ) ; fi #third_order_q: # if test -d D3q; then \ # ( cd D3q ; if test "$(MAKE)" = "" ; then make $(MFLAGS) all; \ # else $(MAKE) $(MFLAGS) all ; fi ) ; fi clean: phonon_clean phgamma_only_clean third_order_clean examples_clean #third_order_q_clean phonon_clean: if test -d PH ; then \ ( cd PH ; if test "$(MAKE)" = "" ; then make clean ; \ else $(MAKE) clean ; fi ) ; fi phgamma_only_clean: if test -d Gamma ; then \ ( cd Gamma ; if test "$(MAKE)" = ""; then make clean; \ else $(MAKE) clean ; fi ) ; fi third_order_clean: if test -d D3 ; then \ ( cd D3 ; if test "$(MAKE)" = ""; then make clean; \ else $(MAKE) clean ; fi ) ; fi examples_clean: if test -d examples ; then \ ( cd examples ; ./clean_all ) ; fi #third_order_q_clean: # if test -d D3q ; then \ # ( cd D3q ; if test "$(MAKE)" = ""; then make clean; \ # else $(MAKE) clean ; fi ) ; fi doc: if test -d Doc ; then \ (cd Doc ; if test "$(MAKE)" = "" ; then make $(MFLAGS) all ; \ else $(MAKE) $(MFLAGS) all ; fi ) ; fi doc_clean: if test -d Doc ; then \ (cd Doc ; if test "$(MAKE)" = "" ; then make $(MFLAGS) clean ; \ else $(MAKE) $(MFLAGS) clean ; fi ) ; fi distclean: clean doc_clean PHonon/Doc/0000755000700200004540000000000012053440276011766 5ustar marsamoscmPHonon/Doc/INPUT_D3.def0000644000700200004540000000500412053145632013670 0ustar marsamoscminput_description -distribution {Quantum Espresso} -package PWscf -program d3.x { toc {} namelist INPUTPH { group { label { Variables that MUST BE SPECIFIED } var fildrho -type CHARACTER { info { The file containing the variation of the charge density at the q point under consideration, this file is produced by phonon. } default { ' ' } } var fild0rho -type CHARACTER { info { The file containing the variation of the charge density at q=0, this file is produced by phonon. } default { ' ' } } dimension amass -start 1 -end ntyp -type CHARACTER { info { ionic masses [atomic mass units] } } } var prefix -type CHARACTER { info { prefix for file names } default { 'pwscf' } } var outdir -type CHARACTER { default { value of the ESPRESSO_TMPDIR environment variable if set; current directory ('./') otherwise } info { Directory containing input, output, and scratch files; must be the same as specified in the calculation of the unperturbed system and for phonon calculation. } } var fildyn -type CHARACTER { info { The file where the derivative of the dynamical matrix will be written } default { 'd3dyn' } } var ethr_ph -type REAL { info { Threshold for iterative diagonalization (accuracy in ryd of the calculated eigenvalues). } default { 1.0d-5 } } dimension q0mode_todo -start 1 -end 3*nat -type INTEGER { info { This array contains the list of the q=0 modes that will be computed. If q0mode_todo(1).eq.0 the program will compute every q=0 mode. } status { q0mode_todo is statically allocated to dimension 300 } default { 0 } } var wraux -type LOGICAL { info { If .true. the program will write different terms of the matrix on different files. } default { .false. } } var recv -type LOGICAL { info { Specify .true. for a recover run. } default { .false. } } var istop -type INTEGER { default { 0 } info { If this number is set different from zero the program will stop after the specified routine and will write the partial result in the recover file. } } var iverbosity -type INTEGER { default { 0 } info { type of printing ( 0 few, 1 all ) } } } } PHonon/Doc/user_guide/0000755000700200004540000000000012053147446014124 5ustar marsamoscmPHonon/Doc/user_guide/img32.png0000644000700200004540000000035012053147440015543 0ustar marsamoscm‰PNG  IHDR#!Sœ0PLTE³³³¨¨¨œœœ„„„xxxlll```TTTHHH<<<000$$$ êYËžtRNS@æØffIDAT•c``àg`f€ƒ‡ “  ØHs0øP€U°» n‹ÕHlø$@à žEœ!XcE ˜æ„ò9&@„§ìÓ™ ü >2èùSQ`ÒÐ ~i6«IEND®B`‚PHonon/Doc/user_guide/img9.png0000644000700200004540000000030412053147443015471 0ustar marsamoscm‰PNG  IHDR#óÄPLTE³³³¨¨¨„„„lll```TTT000((($$$333÷E ltRNS@æØfTIDAT•c`f8`eÀ`’ÚPH>42TH–‚H¼†bÑËÀ7?4<.:5î ˆå$˜Œ4ÀYpf#6Á8KÎblÀ/H=SÖ¼~ˆ‚IEND®B`‚PHonon/Doc/user_guide/prev.png0000644000700200004540000000042712053147446015611 0ustar marsamoscm‰PNG  IHDR?GŸýT PLTE¿¿¿oooççç[Íã¹tRNS@æØf¹IDATxœ…= Ã0 …_pF—Dà5àK¤÷ t têÞ¡Cñ)éèät-´ªÓ}ñüYÒ#% À¡Æ4”ÒÍ¥d/Çùªåvµë`3 v3tâE$ Sãà™ù£ç°5•ªs}jßf/‹¹šÀŒˆˆ”hQ!žÜäÛ•=KV_³ªN8âK›Àþ8’!û™)Š‚x'‡Éë‘ÒȸÙD˜ˆ¹^Kù ê-êŸþsNH¼!%³IEND®B`‚PHonon/Doc/user_guide/img14.png0000644000700200004540000000026512053147437015556 0ustar marsamoscm‰PNG  IHDR #%¦Æ¡*PLTE³³³¨¨¨„„„xxxlll```TTTHHH000$$$ _2_ tRNS@æØf9IDAT™c`ÀXpHàG0„îÞ½‹[}CƒqFã5t3pƒ¨¦‰@’i™qºpÙ ¸¦#À~öIEND®B`‚PHonon/Doc/user_guide/img16.png0000644000700200004540000000050312053147444015551 0ustar marsamoscm‰PNG  IHDRB0«À;-PLTE³³³¨¨¨œœœ„„„xxxlll```TTTHHH000$$$ C¿»tRNS@æØfÄIDAT(‘c`nN0‰Xà,.q†@ÜÄ0Li9dp€ 4.1 Single-q calculation next up previous contents
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4.1 Single-q calculation

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

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

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

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

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

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

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

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Next: 4.2 Calculation of interatomic Up: 4 Using PHonon Previous: 4 Using PHonon   Contents
Layla Martin-Samos Colomer 2012-11-21
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5 Parallelism

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

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

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

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

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

next up previous contents
Next: 6 Troubleshooting Up: User's Guide for the Previous: 4.3 Calculation of electron-phonon   Contents
Layla Martin-Samos Colomer 2012-11-21
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\lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay1205}% $\displaystyle {\alpha^2F(\omega) \over \omega}$% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay1209}% $\displaystyle {\Theta_D \over 1.45}$% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay1210}% $\displaystyle \left[\vphantom{ {-1.04(1+\lambda)\over \lambda(1-0.62\mu^*)-\mu^*}}\right.$% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay1211}% $\displaystyle {-1.04(1+\lambda)\over \lambda(1-0.62\mu^*)-\mu^*}$% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay1212}% $\displaystyle \left.\vphantom{ {-1.04(1+\lambda)\over \lambda(1-0.62\mu^*)-\mu^*}}\right]$% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay1214}% $\displaystyle {\omega_{log}\over 1.2}$% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay1219}% $\displaystyle \omega_{{log}}^{}$% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay1220}% $\displaystyle \left[\vphantom{ {2\over\lambda} \int {d\omega\over\omega} \alpha^2F(\omega) \mbox{log}\omega }\right.$% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay1221}% $\displaystyle {2\over\lambda}$% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay1223}% $\displaystyle {d\omega\over\omega}$% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay1227}% $\displaystyle \left.\vphantom{ {2\over\lambda} \int {d\omega\over\omega} \alpha^2F(\omega) \mbox{log}\omega }\right]$% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} \end{document} PHonon/Doc/user_guide/node2.html0000644000700200004540000001240612053147446016024 0ustar marsamoscm 1 Introduction next up previous contents
Next: 2 People Up: User's Guide for the Previous: Contents   Contents

1 Introduction

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

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

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

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

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

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

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

next up previous contents
Next: 2 People Up: User's Guide for the Previous: Contents   Contents
Layla Martin-Samos Colomer 2012-11-21
PHonon/Doc/user_guide/img10.png0000644000700200004540000000031412053147436015544 0ustar marsamoscm‰PNG  IHDRN j-PLTE³³³¨¨¨œœœ„„„xxxlll```TTTHHH<<<000 ‰Ï~ÑtRNS@æØfMIDAT™c`€‚ h €ÛMˆ D0q10¼tõ`À¨.$Y@†<`ÆâÔÖ@Ï4³›Dh„æ,à+@Vú Z"Z ÓIEND®B`‚PHonon/Doc/user_guide/node11.html0000644000700200004540000002256212053147446016110 0ustar marsamoscm 6 Troubleshooting next up previous contents
Next: A. Appendix: Electron-phonon coefficients Up: User's Guide for the Previous: 5 Parallelism   Contents

6 Troubleshooting

6.0.0.1 ph.x stops with error reading file

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

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

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

6.0.0.3 ph.x says occupation numbers probably wrong and continues

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

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

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

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

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

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

6.0.0.6 Wrong degeneracy error in star_q

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


Subsections
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User's Guide for the PHonon package

(version 5.0.2)



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4.3 Calculation of electron-phonon interaction coefficients

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

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

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

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

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3 Installation

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

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


Subsections
Layla Martin-Samos Colomer 2012-11-21
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Next: 1 Introduction Up: User's Guide for the Previous: User's Guide for the


Contents


Layla Martin-Samos Colomer 2012-11-21
PHonon/Doc/user_guide/img38.png0000644000700200004540000000040212053147437015555 0ustar marsamoscm‰PNG  IHDR)ªxÄU-PLTE³³³¨¨¨œœœ„„„xxxlll```TTTHHH<<<000 ‰Ï~ÑtRNS@æØfƒIDAT(‘c`À ž£ðƒ°© 0°6)ì&¡ƒª€¡€Ì<ÀE”Fl B±@(n•Ä\ £yA>ˆ~ dÛD.`¾Àq‰Ë1IªAÎfº÷nˆæœÀ0ƒ&|ÁÏÊfyäÀ”[v´rO§…sÉ ŠÞ™®2\IEND®B`‚PHonon/Doc/user_guide/img21.png0000644000700200004540000000120612053147440015542 0ustar marsamoscm‰PNG  IHDR<=t‰'r0PLTE³³³¨¨¨œœœ„„„xxxlll```TTTHHH<<<000$$$ êYËžtRNS@æØfIDAT8ÕT=LÛ@þlÇw»æ²ÁÒÊEÝk© eòÐÑs'ÃDD¤.•ªJ–J jq‡ŠH 5Œ¡L(ÙXµ2CK% &zΟΊ݀ÄÐ~’¾ûÞ»w÷Þ»º âaˆÚÀ1];wÀ;ÉKm¤lØ ëýÁë.2Q²M†(FQÿ/î}&°Z2ÝӗƸ-ÈôÇ~ðH{?Ð[cÝs1Í¡I4ŒSãÊ3æâ;DNóƒAŠrƒÀ¿m„¶æ¤x+ÅL _Nžù¶¼8ÇxÑH[Ý6Ø]¡^œcIˆx2_Ȭ¨ÚŒHœQ˜¶HGËB”TÈå/¡>%z£›.£ê%%æP tèD¨ÈÞƒ{ßÊ`Im+=àLiZ59 åúÔ ´ê5ß½|Xò™)}‹ÑåIÂ'cìqø‡aùfr|ʑߊ<™-®­žA»DÁÍT?@çè8é Vy¼ª¼´f³Ù»z´ß0ÊÀvRŸL9V%¬£ßŽÊ)6Dç-'S??ñ­ ;z]µGÂ<"K8̓…êè*j•Màåê ÔÏ9{¼#nrßO€5(_÷rUí×_\õÝ­€TÞE?‚žÂ{äÐF¦<`Øm‘)›‹ð_tÖ!WêfsÁ\¡CÂYY[?¦;vþ&ØÏìü_øžÇ‚U…“>IEND®B`‚PHonon/Doc/user_guide/WARNINGS0000644000700200004540000000020012053147433015263 0ustar marsamoscmNo implementation found for style `graphicx' Substitution of arg to newlabelxx delayed. There is no author for this document. PHonon/Doc/user_guide/img3.png0000644000700200004540000000000012053147445015456 0ustar marsamoscmPHonon/Doc/user_guide/img34.png0000644000700200004540000000000012053147440023230 1PHonon/Doc/user_guide/img36.pngustar marsamoscmPHonon/Doc/user_guide/img41.png0000644000700200004540000000062512053147442015552 0ustar marsamoscm‰PNG  IHDR5ׇ¦Ï0PLTE³³³¨¨¨œœœ„„„xxxlll```TTTHHH<<<000$$$ êYËžtRNS@æØfIDAT(‘c`0ÉÑÀÀŸÀ€:8 \~Ë€¡*Æ® ø˜€äˆ6 ˜ÄŒ` 8´`ÿvïÞ÷H³~[ 48*sB9@(6æ~d>ú§¤Xˆ~ïÞ½ÿÞÇ )~hx0~„*¨‡Ò| P{aéef‡Ë] ÝMØ,< ñ‡À‡ @šÉáƒ$Ô#ø‚<ÐÿL1FþÓLï@ÄÀÇåö?Qµ¯„Âeù§€ÌåJ@æ±M@æ1„2 jŽ@yq`ûúÿCÁ‚ÀLÏÏ3Ìeà…r9>0ô3LeÞ“Žî<Ï|ÜÉ!÷È°iCŽqùXøIEND®B`‚PHonon/Doc/user_guide/img19.png0000644000700200004540000000033012053147445015553 0ustar marsamoscm‰PNG  IHDR '¾7„·*PLTE³³³œœœ„„„xxxlll```TTTHHH<<<000$$$‹¯tRNS@æØf\IDAT•c`ÀÀdŠ#7Võ`µ )&ˆB˜ 0p÷î]$ž+âD² ¦$Æ Uƒ šÀ$—˜*“Ì`Š¢€ƒÊÁTBõ‘î‚®Å0MD}IEND®B`‚PHonon/Doc/user_guide/img27.png0000644000700200004540000000032512053147445015556 0ustar marsamoscm‰PNG  IHDR#4§Ç-PLTE³³³¨¨¨œœœ„„„xxxlll```TTTHHH<<<000 ‰Ï~ÑtRNS@æØfVIDAT•c``àc€;\€ï7NI `ììØ%ßv™}ï ˜9@Ì@<á>;H20.bg €0S¸ 4ó>0ƒWk‰rѵ.Ñ•ñ{IEND®B`‚PHonon/Doc/user_guide/img17.png0000644000700200004540000000113112053147437015552 0ustar marsamoscm‰PNG  IHDRB=YùX6PLTE³³³OOO¨¨¨œœœ„„„xxxlll```TTTHHHDDD<<<000$$$ ¹5tRNS@æØfÑIDATH‰íWÛ’Ã e½“51üÿÏ.Ûml¢i3ö¡çÁIAŽ°Â€ @MG$o¦¬@Á]?Skæ|¨«»¸ á~È’»ï|ª+ëŽ ;ÀâJZk N¯¥xÙ´±š¬†ø@BߖбÚÖxØu”¼Ù¡>[˜pS ¨„bÏËÒï!‰Œ‘ß*n‰ˆ`D>4˜4(r)J ´3®ã¹ÏÞåIŸßM·ß ¶I1tttŒê„B2~8Ë+‡‹A®§‡öAr¯É©Àƒb*t|rCÍSW¤¥Q9õå»–:Ð4#Á7»ÊóFdPxÃjDj27œr g^Ãμ©1i’åe ìƒ8ÌÑ´$ w’¾x'¦s÷0Ã7+—CHˆ{´Ö6bækIQû ¶1KÊà™Â dF$åúåÐWÐóx·é5¬ðp,äìñÂÒŽŽ—k„ÿ-»lQÙöó`žòuã™Ä…¹+F\ò½›oCIžÀ¥˜\1ň¬!+k«ðù^”nØ2e1"kbWh¥Š-m™aóNŠ~´>MƒÅQž?Ũl:>CH¥ñü®Ÿ£;bŒ¬bögªs3ÑnðÅ'àB£}׬i IEND®B`‚PHonon/Doc/user_guide/img33.png0000644000700200004540000000030512053147443015547 0ustar marsamoscm‰PNG  IHDR #Êd­Ÿ$PLTE³³³¨¨¨lll```TTTHHH<<<000 ü ÒQtRNS@æØfOIDAT•c`@&«`A@ÑY "6`—ܽ{7І »€tS>Ñ Â-É<ʈ†ÑÌ…`:*ª,?+`uQÖrÈ? Ù*#CIEND®B`‚PHonon/Doc/user_guide/images.out0000644000700200004540000000000012053147433016104 0ustar marsamoscmPHonon/Doc/user_guide/up_g.png0000644000700200004540000000034712053147446015570 0ustar marsamoscm‰PNG  IHDR¶î‚tRNS¿-Mc% IDATxœ}‘Á Å C(ke¿ŽÃÿà%Ø€5þhCKk‰ ;±Dj€Q)Aj`UžqR«%BdÀqRÀ*™["ýæ„Ž2$Z ƒŸÌÑɼ£\Sæöc³%2žLhyóÒ%@lhzÉÁõ3â0bê€rÛ½‰,b[ž.i(ì1ÇAKú×].bMSü›³ø>ÆGB¿®Æñæú„À-¢RIEND®B`‚PHonon/Doc/user_guide/img40.png0000644000700200004540000000114112053147444015545 0ustar marsamoscm‰PNG  IHDRQ;†ÉK¯0PLTE³³³¨¨¨œœœ„„„xxxlll```TTTHHH<<<000$$$ êYËžtRNS@æØfßIDATH‰åV;/Qþæaö®µf*ÂhT ÿÀ:þ€d(ÔòV2‰¥[*7DÁOÀ Õ Ý8ç^3ûšX _²3gÏãžïÜ3çÎ)lÔá&Æ”%„#щ ra’,žnƒ—ZƒœgW˜©rÅâaÝPÂû,DgŽ­P…2âLepæY¦ò7¤¹E©k1,͸œVÑû•„í¾­ý2l]Ê5×¢ õ-ÞMªÂ¨BTÀûÎaŸƒ[ÛíPà6¯åÓÏôTó¡šit—ö' â<í)»ˆ¤ 3ö¨k/Žê°ž¶üW5ÜŒœieU¹óìϳK4ö扢Eû}’loõD»W|Š—}RMŒ¥»\šªøFˆ Œ™H¶<³œ(öt¢ Dɹh}º5ù®ŒØ/bôÞÓÍ3:>¼èÿAO´÷6°Öîõc`²ÁnÉT’°SydGB1h\j0V`ÿÉ6¾à«#nh{‰Gpë'1vЦIa/t¿¤Š¦7F†;[ó*Iîp€5`Š?6¡xZÛ‘R8Ð̳ ií³Íµç!?ÿ+^¼‹v:úIEND®B`‚PHonon/Doc/user_guide/img15.png0000644000700200004540000000032012053147434015544 0ustar marsamoscm‰PNG  IHDR#4§Ç'PLTE³³³œœœ„„„xxxlllTTTHHH000$$$ ’ðTtRNS@æØfWIDAT•c`&è“œ@|.ÆÀG0˜iááÁ" ˜ÀF#&@âÄk*Pö„NQÆà<°0ÖL…02 "‡r  RŒ{(·t÷”µYIEND®B`‚PHonon/Doc/user_guide/node3.html0000644000700200004540000000610112053147446016020 0ustar marsamoscm 2 People next up previous contents
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2 People

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

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

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

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


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4 Using PHonon

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

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

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


Subsections
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Layla Martin-Samos Colomer 2012-11-21
PHonon/Doc/user_guide/img43.png0000644000700200004540000000034312053147435015553 0ustar marsamoscm‰PNG  IHDR#4§Ç0PLTE³³³¨¨¨œœœ„„„xxxlll```TTTHHH<<<000$$$ êYËžtRNS@æØfaIDAT•c```c@€{*aBˆ.0`@ó29àP‚ @jàz'130ä¬D™‚°?€±VÁ|P†Õ'm-Ð ¦m x&PÁN41B Χ~GŠIEND®B`‚PHonon/Doc/user_guide/images.pl0000644000700200004540000002643112053147446015734 0ustar marsamoscm# LaTeX2HTML 2002-2-1 (1.71) # Associate images original text with physical files. $key = q/ne;MSF=1.6;LFS=12;AAT/; $cached_env_img{$key} = q|$ \ne$|; $key = q/bf{k;MSF=1.6;LFS=12;AAT/; $cached_env_img{$key} = q|$ \bf k$|; $key = q/displaystyle{2overlambda};MSF=1.6;LFS=12;AAT/; $cached_env_img{$key} = q|$\displaystyle {2\over\lambda}$|; $key = q/displaystyleleft.vphantom{{2overlambda}int{domegaoveromega}alpha^2F(omega)mbox{log}omega}right];MSF=1.6;LFS=12;AAT/; $cached_env_img{$key} = q|$\displaystyle \left.\vphantom{ {2\over\lambda} \int {d\omega\over\omega} \alpha^2F(\omega) \mbox{log}\omega }\right]$|; $key = q/displaystyleint;MSF=1.6;LFS=12;AAT/; $cached_env_img{$key} = q|$\displaystyle \int$|; $key = q/displaystyleomega_{{{{bf{q}nu}}^{};MSF=1.6;LFS=12;AAT/; $cached_env_img{$key} = q|$\displaystyle \omega_{{{\bf q}\nu}}^{}$|; $key = q/rightarrow;MSF=1.6;LFS=12;AAT/; $cached_env_img{$key} = q|$ \rightarrow$|; $key = q/displaystyle{1over2piN(e_F)};MSF=1.6;LFS=12;AAT/; $cached_env_img{$key} = q|$\displaystyle {1\over 2\pi N(e_F)}$|; $key = q/displaystylebf{k;MSF=1.6;LFS=12;AAT/; $cached_env_img{$key} = q|$\displaystyle \bf k$|; $key = q/displaystyle{gamma_{{{bf{q}nu}overpihbarN(e_F)omega^2_{{{bf{q}nu}};MSF=1.6;LFS=12;AAT/; $cached_env_img{$key} = q|$\displaystyle {\gamma_{{\bf q}\nu} \over \pi\hbar N(e_F)\omega^2_{{\bf q}\nu}}$|; $key = q/displaystylelambda_{{{{bf{q}nu}}^{};MSF=1.6;LFS=12;AAT/; $cached_env_img{$key} = q|$\displaystyle \lambda_{{{\bf q}\nu}}^{}$|; $key = q/displaystyleleft(vphantom{{hbarover2Momega_{{{bf{q}nu}}}right.;MSF=1.6;LFS=12;AAT/; $cached_env_img{$key} = q|$\displaystyle \left(\vphantom{{\hbar\over 2M\omega_{{\bf q}\nu}}}\right.$|; $key = q/displaystyledelta;MSF=1.6;LFS=12;AAT/; $cached_env_img{$key} = q|$\displaystyle \delta$|; $key = q/nu;MSF=1.6;LFS=12;AAT/; $cached_env_img{$key} = q|$ \nu$|; $key = q/displaystylehat{epsilon}_{{{{bf{q}nu}}^{};MSF=1.6;LFS=12;AAT/; $cached_env_img{$key} = q|$\displaystyle \hat{\epsilon}_{{{\bf q}\nu}}^{}$|; $key = q/pi;MSF=1.6;LFS=12;AAT/; $cached_env_img{$key} = q|$ \pi$|; $key = q/Gamma;MSF=1.6;LFS=12;AAT/; $cached_env_img{$key} = q|$ \Gamma$|; $key = q/displaystylepsi_{{j,{{bf{k}+{{bf{q}}}^{};MSF=1.6;LFS=12;AAT/; $cached_env_img{$key} = q|$\displaystyle \psi_{{j,{\bf k}+{\bf q}}}^{}$|; $key = q/displaystyle{gamma_{{{bf{q}nu}overhbaromega_{{{bf{q}nu}};MSF=1.6;LFS=12;AAT/; $cached_env_img{$key} = q|$\displaystyle {\gamma_{{\bf q}\nu}\over\hbar\omega_{{\bf q}\nu}}$|; $key = q/displaystyleleft.vphantom{{hbarover2Momega_{{{bf{q}nu}}}right)^{{1slash2}}_{};MSF=1.6;LFS=12;AAT/; $cached_env_img{$key} = q|$\displaystyle \left.\vphantom{{\hbar\over 2M\omega_{{\bf q}\nu}}}\right)^{{1/2}}_{}$|; $key = q/displaystyle{hbarover2Momega_{{{bf{q}nu}};MSF=1.6;LFS=12;AAT/; $cached_env_img{$key} = q|$\displaystyle {\hbar\over 2M\omega_{{\bf q}\nu}}$|; $key = q/displaystyleomega;MSF=1.6;LFS=12;AAT/; $cached_env_img{$key} = q|$\displaystyle \omega$|; $key = q/omega^{2}_{};MSF=1.6;LFS=12;AAT/; $cached_env_img{$key} = q|$ \omega^{2}_{}$|; $key = q/displaystyleleft[vphantom{{-1.04(1+lambda)overlambda(1-0.62mu^*)-mu^*}}right.;MSF=1.6;LFS=12;AAT/; $cached_env_img{$key} = q|$\displaystyle \left[\vphantom{ {-1.04(1+\lambda)\over \lambda(1-0.62\mu^*)-\mu^*}}\right.$|; $key = q/displaystylesum_{{ij}}^{};MSF=1.6;LFS=12;AAT/; $cached_env_img{$key} = q|$\displaystyle \sum_{{ij}}^{}$|; $key = q/omega;MSF=1.6;LFS=12;AAT/; $cached_env_img{$key} = q|$ \omega$|; $key = q/displaystyle{domegaoveromega};MSF=1.6;LFS=12;AAT/; $cached_env_img{$key} = q|$\displaystyle {d\omega\over\omega}$|; $key = q/displaystylesum_{{{{bf{q}nu}}^{};MSF=1.6;LFS=12;AAT/; $cached_env_img{$key} = q|$\displaystyle \sum_{{{\bf q}\nu}}^{}$|; $key = q/scriptstylenu;MSF=1.6;LFS=12;AAT/; $cached_env_img{$key} = q|$\scriptstyle \nu$|; $key = q/displaystyleleft[vphantom{{2overlambda}int{domegaoveromega}alpha^2F(omega)mbox{log}omega}right.;MSF=1.6;LFS=12;AAT/; $cached_env_img{$key} = q|$\displaystyle \left[\vphantom{ {2\over\lambda} \int {d\omega\over\omega} \alpha^2F(\omega) \mbox{log}\omega }\right.$|; $key = q/displaystyleomega_{{log}}^{};MSF=1.6;LFS=12;AAT/; $cached_env_img{$key} = q|$\displaystyle \omega_{{log}}^{}$|; $key = q/scriptstylebf{k;MSF=1.6;LFS=12;AAT/; $cached_env_img{$key} = q|$\scriptstyle \bf k$|; $key = q/displaystyle{omega_{log}over1.2};MSF=1.6;LFS=12;AAT/; $cached_env_img{$key} = q|$\displaystyle {\omega_{log}\over 1.2}$|; $key = q/displaystylegamma_{{{{bf{q}nu}}^{};MSF=1.6;LFS=12;AAT/; $cached_env_img{$key} = q|$\displaystyle \gamma_{{{\bf q}\nu}}^{}$|; $key = q/scriptstylebf{q;MSF=1.6;LFS=12;AAT/; $cached_env_img{$key} = q|$\scriptstyle \bf q$|; $key = q/displaystylelambda;MSF=1.6;LFS=12;AAT/; $cached_env_img{$key} = q|$\displaystyle \lambda$|; $key = q/alpha^{2}_{};MSF=1.6;LFS=12;AAT/; $cached_env_img{$key} = q|$ \alpha^{2}_{}$|; $key = q/displaystylepi;MSF=1.6;LFS=12;AAT/; $cached_env_img{$key} = q|$\displaystyle \pi$|; $key = q/displaystylelangle;MSF=1.6;LFS=12;AAT/; $cached_env_img{$key} = q|$\displaystyle \langle$|; $key = q/gamma_{{{{bf{q}nu}}^{};MSF=1.6;LFS=12;AAT/; $cached_env_img{$key} = q|$ \gamma_{{{\bf q}\nu}}^{}$|; $key = q/displaystylepsi_{{i,{{bf{k}}}^{};MSF=1.6;LFS=12;AAT/; $cached_env_img{$key} = q|$\displaystyle \psi_{{i,{\bf k}}}^{}$|; $key = q/displaystyleleft.vphantom{{-1.04(1+lambda)overlambda(1-0.62mu^*)-mu^*}}right];MSF=1.6;LFS=12;AAT/; $cached_env_img{$key} = q|$\displaystyle \left.\vphantom{ {-1.04(1+\lambda)\over \lambda(1-0.62\mu^*)-\mu^*}}\right]$|; $key = q/displaystylerangle;MSF=1.6;LFS=12;AAT/; $cached_env_img{$key} = q|$\displaystyle \rangle$|; $key = q/displaystyle{dV_{SCF}overd{hatu}_{{{bf{q}nu}};MSF=1.6;LFS=12;AAT/; $cached_env_img{$key} = q|$\displaystyle {dV_{SCF}\over d {\hat u}_{{\bf q}\nu}}$|; $key = q/lambda_{{{{bf{q}nu}}^{};MSF=1.6;LFS=12;AAT/; $cached_env_img{$key} = q|$ \lambda_{{{\bf q}\nu}}^{}$|; $key = q/displaystylealpha^{2}_{};MSF=1.6;LFS=12;AAT/; $cached_env_img{$key} = q|$\displaystyle \alpha^{2}_{}$|; $key = q/displaystyle{d^3koverOmega_{BZ}};MSF=1.6;LFS=12;AAT/; $cached_env_img{$key} = q|$\displaystyle {d^3k\over \Omega_{BZ}}$|; $key = q/lambda;MSF=1.6;LFS=12;AAT/; $cached_env_img{$key} = q|$ \lambda$|; $key = q/bf{q;MSF=1.6;LFS=12;AAT/; $cached_env_img{$key} = q|$ \bf q$|; $key = q/displaystyle{alpha^2F(omega)overomega};MSF=1.6;LFS=12;AAT/; $cached_env_img{$key} = q|$\displaystyle {\alpha^2F(\omega) \over \omega}$|; $key = q/displaystyle{Theta_Dover1.45};MSF=1.6;LFS=12;AAT/; $cached_env_img{$key} = q|$\displaystyle {\Theta_D \over 1.45}$|; $key = q/displaystyle{-1.04(1+lambda)overlambda(1-0.62mu^*)-mu^*};MSF=1.6;LFS=12;AAT/; $cached_env_img{$key} = q|$\displaystyle {-1.04(1+\lambda)\over \lambda(1-0.62\mu^*)-\mu^*}$|; 1; PHonon/Doc/user_guide/img42.png0000644000700200004540000000101312053147441015542 0ustar marsamoscm‰PNG  IHDR/3Gê‘è6PLTE³³³¨¨¨œœœ„„„xxxlll```TTTHHH<<<000((($$$ œºäítRNS@æØfƒIDATH‰ÕU‹nà dæi`ÿÿÏîÈ–*´ÀšM“Ö“’€clŸA©8£8Wʧ±?”z34•Ú¬tÿ(—ÌÞ.÷ÔnÆç‰ö§ÍîûE×8üm*`+Äþ–ÙmžCs4 .b½¢¼VY³œÔö«…áƒ&?6þJ÷òаf–È*¬ô˜&\GÒ?„šä6ê±MSª ‚ëéŒTp ™é®BPËIÔЛy‚ogv^áéÐÓDÎc±ó tcå]¨õ³ÇBÚ”¦Ð8z¹WBÞÖÈ;Áî-±iü~Gn)mNÆçÇKÃdgSTƒüŒ±'ÆÙIùf¨0³¥dó\‡ò }ð÷acÊR¿ZÐl`½JÎÄu¡Ì­èö‡¬~ Ø(ß^\'x~c¾PXºä%È»ÅîŽó/ä…ºÞÛ-±2íkÛ¡®ÝB¿±Í‹8àž Øc qÅ>ˆÊl´ë3îx©NWIM üõªN&õ9¨¼_ñ*0ÅÕî:ÈÅöùßø§å YÝJIEND®B`‚PHonon/Doc/user_guide/img54.png0000644000700200004540000000020012053147436015546 0ustar marsamoscm‰PNG  IHDRBTÜŽ˜ PLTE³³³000îÖktRNS@æØf%IDAT•c` p`ˆ(£dÀÖÀÀ@D(ÐZ@ØU Ò=ÉæÑ5ŸIEND®B`‚PHonon/Doc/user_guide/contents.png0000644000700200004540000000042612053147446016471 0ustar marsamoscm‰PNG  IHDRA¯H PLTE¿¿¿oooççç[Íã¹tRNS@æØf¸IDATxœ= Ã0 …_ÐjÈUT¼âKô>†¬Y³wö:¨x ô*…®…VþKÈÐ7HÏŸd !xx8Ü!€2  ÈÛóâª*dqM #lÊÁ—”îa"¢­–Ôd2Ê‹z¶÷ƒ9mÙº«ÉኺCÒSr-$¢Ÿð¡¡—â»BDÌÁ`GRêœÜ ©‡ŽwýAÚsšÜ¥˜V töÎGIEND®B`‚PHonon/Doc/user_guide/node12.html0000644000700200004540000003522212053147446016106 0ustar marsamoscm A. Appendix: Electron-phonon coefficients next up previous contents
Next: About this document ... Up: User's Guide for the Previous: 6 Troubleshooting   Contents

A. Appendix: Electron-phonon coefficients

The electron-phonon coefficients g are defined as

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

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

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

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

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

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

McMillan:

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

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

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

next up previous contents
Next: About this document ... Up: User's Guide for the Previous: 6 Troubleshooting   Contents
Layla Martin-Samos Colomer 2012-11-21
PHonon/Doc/user_guide/img46.png0000644000700200004540000000016612053147433015557 0ustar marsamoscm‰PNG  IHDRB|ôHPLTE³³³a™K¤tRNS@æØfIDAT™c` (!B:a bŒTA°š +nÕÉߦ IEND®B`‚PHonon/Doc/user_guide/labels.pl0000644000700200004540000000054612053147446015730 0ustar marsamoscm# LaTeX2HTML 2002-2-1 (1.71) # Associate labels original text with physical files. $key = q/Sec:para/; $external_labels{$key} = "$URL/" . q|node10.html|; $noresave{$key} = "$nosave"; 1; # LaTeX2HTML 2002-2-1 (1.71) # labels from external_latex_labels array. $key = q/Sec:para/; $external_latex_labels{$key} = q|5|; $noresave{$key} = "$nosave"; 1; PHonon/Doc/user_guide/user_guide.css0000644000700200004540000000157312053147446016777 0ustar marsamoscm/* Century Schoolbook font is very similar to Computer Modern Math: cmmi */ .MATH { font-family: "Century Schoolbook", serif; } .MATH I { font-family: "Century Schoolbook", serif; font-style: italic } .BOLDMATH { font-family: "Century Schoolbook", serif; font-weight: bold } /* implement both fixed-size and relative sizes */ SMALL.XTINY { font-size : xx-small } SMALL.TINY { font-size : x-small } SMALL.SCRIPTSIZE { font-size : smaller } SMALL.FOOTNOTESIZE { font-size : small } SMALL.SMALL { } BIG.LARGE { } BIG.XLARGE { font-size : large } BIG.XXLARGE { font-size : x-large } BIG.HUGE { font-size : larger } BIG.XHUGE { font-size : xx-large } /* heading styles */ H1 { } H2 { } H3 { } H4 { } H5 { } /* mathematics styles */ DIV.displaymath { } /* math displays */ TD.eqno { } /* equation-number cells */ /* document-specific styles come next */ PHonon/Doc/user_guide/img49.png0000644000700200004540000000066012053147442015561 0ustar marsamoscm‰PNG  IHDR'3‘Í<0PLTE³³³¨¨¨œœœ„„„xxxlll```TTTHHH<<<000$$$ êYËžtRNS@æØf.IDAT8c` pC(~^,r¼øÿÿÿÿ(Íð¤ˆãªff0µd˜ ¾3ª ø‘´xr# '”É6/™‡µ•³Âãà\Q€[Р&6ÈnN8“›‰Ä3‰CÊ,``a…2¯½`À5!"ÂÛðÀÀ@Â\œ0n k+š¹ÿ¡·Íš ŒÐupŒÉÀpÎd6€3…¡úØK{Œ†arhbl ›8*P9Ø0Ø­¤s0PLTE³³³¨¨¨œœœ„„„xxxlll```TTTHHH<<<000$$$ êYËžtRNS@æØffIDAT8Õ’1OÂ@†_êAÏAJâêPtq“W“Ä88ðø ø.ÑÓFÜ%†ÁÁ883::ø.1¶zÇõ®×EÂäÛ´ßÛ'o¿ïî0bLWÊP¼ ¦ÖKò|<ˆ•„y£aÒþÎÉÂ>ˆp*³Qù¤¦üÙÂL: ¿ŠÐk8ãI­°¯¨ÓŸûÎóꦻQâK„ZÞ"zÞMû×õ«ß­ª³¶*/£#»/ ærê§yâ }gb{ý¥õÕlª›ª¤c¼oNVֆب 8ùÃMeé ¬2£ë/h©b+±<œWåÞcŽåMG9è‹Ëf“M ´ ´§ Oœ;øMu˜À»3íÞ«üf2) Ýja§–‡äžóðo[É*ÎkõÃÙ¿´9ˆÐ‹¿ 4-KÊÒpBÏeíò»,¥ºÒa†Žyo°÷ *ÚÕµƒcûÿ÷*üJßq‰îÁ¨1SIEND®B`‚PHonon/Doc/user_guide/img20.png0000644000700200004540000000050412053147443015544 0ustar marsamoscm‰PNG  IHDR"#t2õÂ0PLTE³³³¨¨¨œœœ„„„xxxlll```TTTHHH<<<000$$$ êYËžtRNS@æØfÂIDAT(‘c`€n ÀŒ)¸°1àt`èR ÎXõ¢v~(‹E@€ÌL`bàlÀë"œÅŽ!Dz&À,bøPP ÀðÄ’9þÃgˆR†?PC‚ ><€ª ×U$6 ´˜ÀPÀqI€•õ‹²o›ƒÃþˆwC0c˜ÅßSâWlŠ4.ƒa`ú•ç$ÓNð9ì?\ ¿3© _‹ 3)àžIEND®B`‚PHonon/Doc/user_guide/img48.png0000644000700200004540000000000012053147436023242 1PHonon/Doc/user_guide/img54.pngustar marsamoscmPHonon/Doc/user_guide/images.log0000644000700200004540000003223712053147433016077 0ustar marsamoscmThis is pdfeTeX, Version 3.141592-1.21a-2.2 (Web2C 7.5.4) (format=latex 2012.9.4) 21 NOV 2012 13:54 entering extended mode **./images.tex (./images.tex LaTeX2e <2003/12/01> Babel and hyphenation patterns for american, french, german, ngerman, b ahasa, basque, bulgarian, catalan, croatian, czech, danish, dutch, esperanto, e stonian, finnish, greek, icelandic, irish, italian, latin, magyar, norsk, polis h, portuges, romanian, russian, serbian, slovak, slovene, spanish, swedish, tur kish, ukrainian, nohyphenation, loaded. 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About this document ...


User's Guide for the PHonon package

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The translation was initiated by Layla Martin-Samos Colomer on 2012-11-21

Layla Martin-Samos Colomer 2012-11-21
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Next: 4 Using PHonon Up: 3 Installation Previous: 3 Installation   Contents

3.1 Compilation

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

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

next up previous contents
Next: 4 Using PHonon Up: 3 Installation Previous: 3 Installation   Contents
Layla Martin-Samos Colomer 2012-11-21
PHonon/Doc/user_guide/img52.png0000644000700200004540000000047512053147435015561 0ustar marsamoscm‰PNG  IHDR;†œ20PLTE³³³¨¨¨œœœ„„„xxxlll```TTTHHH<<<000$$$ êYËžtRNS@æØf»IDAT(‘c`€~0É ç3ðñWžð3`HJ`Ú@Ä™9q肆ÉÖÝâ€] „*† ¸ÍÂX˜@bøæM<{€³Ë 4.2 Calculation of interatomic force constants in real space next up previous contents
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4.2 Calculation of interatomic force constants in real space

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

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

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

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

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Layla Martin-Samos Colomer 2012-11-21
PHonon/Doc/INPUT_PH.txt0000644000700200004540000007154612053147446014035 0ustar marsamoscm*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST *** ------------------------------------------------------------------------ INPUT FILE DESCRIPTION Program: ph.x / PWscf / Quantum Espresso ------------------------------------------------------------------------ Input data format: { } = optional, [ ] = it depends, # = comment Structure of the input data: =============================================================================== title_line &INPUTPH ... / xq(1) xq(2) xq(3) [ atom(1) atom(2) ... atom(nat_todo) ] # if "nat_todo" was specified ======================================================================== Line of input: title_line DESCRIPTION OF ITEMS: +-------------------------------------------------------------------- Variable: title_line Type: CHARACTER Description: Title of the job, i.e., a line that is reprinted on output. +-------------------------------------------------------------------- ===End of line-of-input================================================= ======================================================================== NAMELIST: &INPUTPH +-------------------------------------------------------------------- Variable: amass(i), i=1,ntyp Type: REAL Default: 0.0 Description: Atomic mass [amu] of each atomic type. If not specified, masses are read from data file. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: outdir Type: CHARACTER Default: value of the ESPRESSO_TMPDIR environment variable if set; current directory ('./') otherwise Description: Directory containing input, output, and scratch files; must be the same as specified in the calculation of the unperturbed system. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: prefix Type: CHARACTER Default: 'pwscf' Description: Prepended to input/output filenames; must be the same used in the calculation of unperturbed system. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: niter_ph Type: INTEGER Default: maxter=100 Description: Maximum number of iterations in a scf step. If you want more than 100, edit variable "maxter" in PH/phcom.f90 +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: tr2_ph Type: REAL Default: 1e-12 Description: Threshold for self-consistency. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: alpha_mix(niter) Type: REAL Default: alpha_mix(1)=0.7 Description: Mixing factor (for each iteration) for updating the scf potential: vnew(in) = alpha_mix*vold(out) + (1-alpha_mix)*vold(in) +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: nmix_ph Type: INTEGER Default: 4 Description: Number of iterations used in potential mixing. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: iverbosity Type: INTEGER Default: 0 Description: 0 = short output 1 = verbose output +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: reduce_io Type: LOGICAL Default: .false. Description: Reduce I/O to the strict minimum. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: max_seconds Type: REAL Default: 1.d7 Description: Maximum allowed run time before the job stops smoothly. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: fildyn Type: CHARACTER Default: 'matdyn' Description: File where the dynamical matrix is written. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: fildrho Type: CHARACTER Default: ' ' Description: File where the charge density responses are written. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: fildvscf Type: CHARACTER Default: ' ' Description: File where the the potential variation is written (for later use in electron-phonon calculation). +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: epsil Type: LOGICAL Default: .false. Description: If .true. in a q=0 calculation for a non metal the macroscopic dielectric constant of the system is computed. Do not set epsil to .true. if you have a metallic system or q/=0: the code will complain and stop. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: lrpa Type: LOGICAL Default: .false. Description: If .true. the dielectric constant is calculated at the RPA level with DV_xc=0. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: lnoloc Type: LOGICAL Default: .false. Description: If .true. the dielectric constant is calculated without local fields, i.e. by setting DV_H=0 and DV_xc=0. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: trans Type: LOGICAL Default: .true. Description: If .true. the phonons are computed. If trans .and. epsil are .true. effective charges are calculated. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: lraman Type: LOGICAL Default: .false. Description: If .true. calculate non-resonant Raman coefficients using second-order response as in: M. Lazzeri and F. Mauri, Phys. Rev. Lett. 90, 036401 (2003). +-------------------------------------------------------------------- ///--- OPTIONAL VARIABLES FOR RAMAN: +-------------------------------------------------------------------- Variable: eth_rps Type: REAL Default: 1.0d-9 Description: Threshold for calculation of Pc R |psi>. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: eth_ns Type: REAL Default: 1.0e-12 Description: Threshold for non-scf wavefunction calculation. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: dek Type: REAL Default: 1.0e-3 Description: Delta_xk used for wavefunction derivation wrt k. +-------------------------------------------------------------------- \\\--- +-------------------------------------------------------------------- Variable: recover Type: LOGICAL Default: .false. Description: If .true. restart from an interrupted run. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: electron_phonon Type: CHARACTER Default: ' ' Description: If equal to 'simple' electron-phonon lambda coefficients are computed for a given q and a grid of k-points specified by the variables nk1, nk2, nk3, k1, k2, k3. If equal to 'interpolated' electron-phonon is calculated by interpolation over the Brillouin Zone as in M. Wierzbowska, et al. arXiv:cond-mat/0504077 For metals only, requires gaussian smearing. If trans=.true., the lambdas are calculated in the same run, using the same k-point grid for phonons and lambdas. If trans=.false., the lambdas are calculated using previously saved DeltaVscf in fildvscf, previously saved dynamical matrix, and the present punch file. This allows the use of a different (larger) k-point grid. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: zeu Type: LOGICAL Default: zeu=epsil Description: If .true. in a q=0 calculation for a non metal the effective charges are computed from the dielectric response. This is the default algorithm. If epsil=.true. and zeu=.false. only the dielectric tensor is calculated. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: zue Type: LOGICAL Default: .false. Description: If .true. in a q=0 calculation for a non metal the effective charges are computed from the phonon density responses. This is an alternative algorithm, different from the default one (if trans .and. epsil ) The results should be the same within numerical noise. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: elop Type: LOGICAL Default: .false. Description: If .true. calculate electro-optic tensor. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: fpol Type: LOGICAL Default: .false. Description: If .true. calculate dynamic polarizabilities Requires epsil=.true. ( experimental stage: see example09 for calculation of methane ). +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: ldisp Type: LOGICAL Default: .false. Description: If .true. the run calculates phonons for a grid of q-points specified by nq1, nq2, nq3 - for direct calculation of the entire phonon dispersion. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: nogg Type: LOGICAL Default: .false. Description: If .true. disable the "gamma_gamma" trick used to speed up calculations at q=0 (phonon wavevector) if the sum over the Brillouin Zone includes k=0 only. The gamma_gamma trick exploits symmetry and acoustic sum rule to reduce the number of linear response calculations to the strict minimum, as it is done in code phcg.x. This option MUST BE USED if a run with ph.x is to be followed by a run with d3.x for third-order terms calculation. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: ldiag Type: LOGICAL Default: .false. Description: If .true. forces the diagonalization of the dynamical matrix also when only a part of the dynamical matrix has been calculated. It is used together with start_irr and last_irr. If all modes corresponding to a given irreducible representation have been calculated, the phonon frequencies of that representation are correct. The others are zero or wrong. Use with care. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: lqdir Type: LOGICAL Default: .false. Description: If .true. ph.x creates inside outdir a separate subdirectory for each q vector. The flag is set to .true. when ldisp= .true. and fildvscf /= ' ' or when an electron-phonon calculation is performed. The induced potential is saved separately for each q inside the subdirectories. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: search_sym Type: LOGICAL Default: .true. Description: Set it to .false. if you want to disable the mode symmetry analysis. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variables: nq1, nq2, nq3 Type: INTEGER Default: 0,0,0 Description: Parameters of the Monkhorst-Pack grid (no offset) used when ldisp=.true. Same meaning as for nk1, nk2, nk3 in the input of pw.x. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variables: nk1, nk2, nk3, k1, k2, k3 Type: INTEGER Default: 0,0,0,0,0,0 Description: When these parameters are specified the phonon program runs a pw non-self consistent calculation with a different k-point grid thant that used for the charge density. This occurs even in the Gamma case. nk1,nk2,nk3 are the parameters of the Monkhorst-Pack grid with offset determined by k1,k2,k3. +-------------------------------------------------------------------- ///--- SPECIFICATION OF IRREDUCIBLE REPRESENTATION +-------------------------------------------------------------------- Variable: start_irr Type: INTEGER Default: 1 See: last_irr Description: Perform calculations only from start_irr to last_irr irreducible representations. IMPORTANT: * start_irr must be <= 3*nat * do not specify "nat_todo" together with "start_irr", "last_irr" +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: last_irr Type: INTEGER Default: 3*nat See: start_irr Description: Perform calculations only from start_irr to last_irr irreducible representations. IMPORTANT: * start_irr must be <= 3*nat * do not specify "nat_todo" together with "start_irr", "last_irr" +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: nat_todo Type: INTEGER Default: 0, i.e. displace all atoms Description: Choose the subset of atoms to be used in the linear response calculation: "nat_todo" atoms, specified in input (see below) are displaced. Can be used to estimate modes for a molecule adsorbed over a surface without performing a full fledged calculation. Use with care, at your own risk,m and be aware that this is an approximation and may not work. IMPORTANT: * nat_todo <= nat * if linear-response is calculated for a given atom, it should also be done for all symmetry-equivalent atoms, or else you will get incorrect results +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: modenum Type: INTEGER Default: 0 Description: For single-mode phonon calculation : modenum is the index of the irreducible representation (irrep) into which the reducible representation formed by the 3*nat atomic displacements are decomposed in order to perform the phonon calculation. Note that a single-mode calculation will not give you the frequency of a single phonon mode: in general, the selected "modenum" is not an eigenvector. What you get on output is a column of the dynamical matrix. +-------------------------------------------------------------------- \\\--- ///--- Q-POINT SPECIFICATION +-------------------------------------------------------------------- Variable: start_q Type: INTEGER Default: 1 See: last_q Description: Used only when ldisp=.true.. Computes only the q points from start_q to last_q. IMPORTANT: * start_q must be <= nqs (number of q points found) * do not specify "nat_todo" together with "start_q", "last_q" +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: last_q Type: INTEGER Default: number of q points See: start_q Description: Used only when ldisp=.true.. Computes only the q points from start_q to last_q. IMPORTANT * last_q must be <= nqs (number of q points) * do not specify "nat_todo" together with "start_q", "last_q" +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: dvscf_star Type: STRUCTURE Default: disabled Description: It contains the following components: dvscf_star%open (logical, default: .false.) dvscf_star%dir (character, default: outdir//"Rotated_DVSCF" or the ESPRESSO_FILDVSCF_DIR environment variable) dvscf_star%ext (character, default: "dvscf") the extension to use for the name of the output files, see below dvscf_star%basis (character, default: "cartesian") the basis on which the rotated dvscf will be saved dvscf_star%pat (logical, default: true) save an optional file with the displacement patterns and q vector for each dvscf file IF dvscf_star%open is .true. use symmetry to compute and store the variation of the self-consistent potential on every q* in the star of the present q. The rotated dvscf will then be stored in directory dvscf_star%dir with name prefix.dvscf_star%ext.q_name//"1". Where q_name is derived from the coordinates of the q-point, expressed as fractions in crystalline coordinates (notice that ph.x reads q-points in cartesian coordinates). E.g. q_cryst= (0, 0.5, -0.25) -> q_name = "0_1o2_-1o4" The dvscf can be represented on a basis of cartesian 1-atom displacements (dvscf_star%basis='cartesian') or on the basis of the modes at the rotated q-point (dvscf_star%basis='modes'). Notice that the el-ph wannier code requires 'cartesian'. Each dvscf file comes with a corresponding pattern file with an additional ".pat" suffix; this file contains information about the basis and the q-point of the dvscf. Note: rotating dvscf can require a large amount of RAM memory and can be i/o intensive; in its current implementation all the operations are done on a single processor. Note2: this feature is currently untested with image parallelisation. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: drho_star Type: STRUCTURE See: dvscf_star Default: disabled Description: It contains the following components: drho_star%open (logical, default: .false.) drho_star%dir (character, default: outdir//"Rotated_DRHO" or the ESPRESSO_FILDRHO_DIR environment variable) drho_star%ext (character, default: "drho") the extension to use for the name of the output files, see below drho_star%basis (character, default: "modes") the basis on which the rotated drho will be saved drho_star%pat (logical, default: false) save an optional file with the displacement patterns and q vector for each drho file Like dvscf_star, but for the perturbation of the charge density. Notice that the defaults are different. +-------------------------------------------------------------------- \\\--- ===END OF NAMELIST====================================================== ======================================================================== Line of input: xq(1) xq(2) xq(3) DESCRIPTION OF ITEMS: +-------------------------------------------------------------------- Variables: xq(1) xq(2) xq(3) Type: REAL Description: The phonon wavevector, in units of 2pi/a0 (a0 = lattice parameter). Not used if ldisp=.true. +-------------------------------------------------------------------- ===End of line-of-input================================================= ________________________________________________________________________ * IF nat_todo was specified : ======================================================================== Line of input: atom(1) atom(2) ... atom(nat_todo) DESCRIPTION OF ITEMS: +-------------------------------------------------------------------- Variables: atom(1) atom(2) ... atom(nat_todo) Type: INTEGER Description: Contains the list of indices of atoms used in the calculation if "nat_todo" is specified. +-------------------------------------------------------------------- ===End of line-of-input================================================= ENDIF ________________________________________________________________________ :::: ADDITIONAL INFORMATION NB: The program ph.x writes on the tmp_dir/_ph0/{prefix}.phsave directory a file for each representation of each q point. This file is called data-file.#iq.#irr.xml where #iq is the number of the q point and #irr is the number of the representation. These files contain the contribution to the dynamical matrix of the irr representation for the iq point. If recover=.true. ph.x does not recalculate the representations already saved in the tmp_dir/_ph0/{prefix}.phsave directory. Moreover ph.x writes on the files data-file.#iq.xml in the tmp_dir/_ph0/{prefix}.phsave directory the displacement patterns that it is using. If recover=.true. ph.x does not recalculate the displacement patterns found in the tmp_dir/_ph0/{prefix}.phsave directory. This mechanism allows: 1) To recover part of the ph.x calculation even if the recover file or files are corrupted. You just remove the _ph0/{prefix}.recover files from the tmp_dir directory. You can also remove all the _ph0 files and keep only the _ph0/{prefix}.phsave directory. 2) To split a phonon calculation into several jobs for different machines (or set of nodes). Each machine calculates a subset of the representations and saves its data-file.#iq.#irr.xml files on its tmp_dir/_ph0/{prefix}.phsave directory. Then you collect all the data-file.#iq.#irr.xml files in one directory and run ph.x to collect all the dynamical matrices and diagonalize them. NB: To split the q points in different machines, use the input variables start_q and last_q. To split the irreducible representations, use the input variables start_irr, last_irr. Please note that different machines will use, in general, different displacement patterns and it is not possible to recollect partial dynamical matrices generated with different dispacement patterns. A calculation split into different machines will run as follows: A preparatory run of ph.x with start_irr=0, last_irr=0 produces the sets of displacement patterns and save them on the data-file.#iq.xml files. These files are copied in all the tmp_dir/_ph0/{prefix}.phsave directories of the machines where you plan to run ph.x. ph.x is run in different machines with complementary sets of start_q, last_q, start_irr and last_irr variables. All the files data-file.#iq.#irr.xml are collected on a single tmp_dir/_ph0/{prefix}.phsave directory (remember to collect also data-file.#iq.0.xml). A final run of ph.x in this machine collects all the data contained in the files and diagonalizes the dynamical matrices. This is done requesting a complete dispersion calculation without using start_q, last_q, start_irr, or last_irr. See an example in examples/GRID_example. On parallel machines the q point and the irreps calculations can be split automatically using the -nimage flag. See the phonon user guide for further information. PHonon/Doc/INPUT_PH.xml0000644000700200004540000005071512053147446014011 0ustar marsamoscm Input data format: { } = optional, [ ] = it depends, # = comment Structure of the input data: =============================================================================== title_line &INPUTPH ... / xq(1) xq(2) xq(3) [ atom(1) atom(2) ... atom(nat_todo) ] # if "nat_todo" was specified Title of the job, i.e., a line that is reprinted on output. 0.0 Atomic mass [amu] of each atomic type. If not specified, masses are read from data file. value of the ESPRESSO_TMPDIR environment variable if set; current directory ('./') otherwise Directory containing input, output, and scratch files; must be the same as specified in the calculation of the unperturbed system. 'pwscf' Prepended to input/output filenames; must be the same used in the calculation of unperturbed system. maxter=100 Maximum number of iterations in a scf step. If you want more than 100, edit variable "maxter" in PH/phcom.f90 1e-12 Threshold for self-consistency. alpha_mix(1)=0.7 Mixing factor (for each iteration) for updating the scf potential: vnew(in) = alpha_mix*vold(out) + (1-alpha_mix)*vold(in) 4 Number of iterations used in potential mixing. 0 0 = short output 1 = verbose output .false. Reduce I/O to the strict minimum. 1.d7 Maximum allowed run time before the job stops smoothly. 'matdyn' File where the dynamical matrix is written. ' ' File where the charge density responses are written. ' ' File where the the potential variation is written (for later use in electron-phonon calculation). .false. If .true. in a q=0 calculation for a non metal the macroscopic dielectric constant of the system is computed. Do not set epsil to .true. if you have a metallic system or q/=0: the code will complain and stop. .false. If .true. the dielectric constant is calculated at the RPA level with DV_xc=0. .false. If .true. the dielectric constant is calculated without local fields, i.e. by setting DV_H=0 and DV_xc=0. .true. If .true. the phonons are computed. If trans .and. epsil are .true. effective charges are calculated. .false. If .true. calculate non-resonant Raman coefficients using second-order response as in: M. Lazzeri and F. Mauri, Phys. Rev. Lett. 90, 036401 (2003). 1.0d-9 Threshold for calculation of Pc R |psi>. 1.0e-12 Threshold for non-scf wavefunction calculation. 1.0e-3 Delta_xk used for wavefunction derivation wrt k. .false. If .true. restart from an interrupted run. ' ' If equal to 'simple' electron-phonon lambda coefficients are computed for a given q and a grid of k-points specified by the variables nk1, nk2, nk3, k1, k2, k3. If equal to 'interpolated' electron-phonon is calculated by interpolation over the Brillouin Zone as in M. Wierzbowska, et al. arXiv:cond-mat/0504077 For metals only, requires gaussian smearing. If trans=.true., the lambdas are calculated in the same run, using the same k-point grid for phonons and lambdas. If trans=.false., the lambdas are calculated using previously saved DeltaVscf in fildvscf, previously saved dynamical matrix, and the present punch file. This allows the use of a different (larger) k-point grid. zeu=epsil If .true. in a q=0 calculation for a non metal the effective charges are computed from the dielectric response. This is the default algorithm. If epsil=.true. and zeu=.false. only the dielectric tensor is calculated. .false. If .true. in a q=0 calculation for a non metal the effective charges are computed from the phonon density responses. This is an alternative algorithm, different from the default one (if trans .and. epsil ) The results should be the same within numerical noise. .false. If .true. calculate electro-optic tensor. .false. If .true. calculate dynamic polarizabilities Requires epsil=.true. ( experimental stage: see example09 for calculation of methane ). .false. If .true. the run calculates phonons for a grid of q-points specified by nq1, nq2, nq3 - for direct calculation of the entire phonon dispersion. .false. If .true. disable the "gamma_gamma" trick used to speed up calculations at q=0 (phonon wavevector) if the sum over the Brillouin Zone includes k=0 only. The gamma_gamma trick exploits symmetry and acoustic sum rule to reduce the number of linear response calculations to the strict minimum, as it is done in code phcg.x. This option MUST BE USED if a run with ph.x is to be followed by a run with d3.x for third-order terms calculation. .false. If .true. forces the diagonalization of the dynamical matrix also when only a part of the dynamical matrix has been calculated. It is used together with start_irr and last_irr. If all modes corresponding to a given irreducible representation have been calculated, the phonon frequencies of that representation are correct. The others are zero or wrong. Use with care. .false. If .true. ph.x creates inside outdir a separate subdirectory for each q vector. The flag is set to .true. when ldisp= .true. and fildvscf /= ' ' or when an electron-phonon calculation is performed. The induced potential is saved separately for each q inside the subdirectories. .true. Set it to .false. if you want to disable the mode symmetry analysis. 0,0,0 Parameters of the Monkhorst-Pack grid (no offset) used when ldisp=.true. Same meaning as for nk1, nk2, nk3 in the input of pw.x. 0,0,0,0,0,0 When these parameters are specified the phonon program runs a pw non-self consistent calculation with a different k-point grid thant that used for the charge density. This occurs even in the Gamma case. nk1,nk2,nk3 are the parameters of the Monkhorst-Pack grid with offset determined by k1,k2,k3. 1 last_irr Perform calculations only from start_irr to last_irr irreducible representations. IMPORTANT: * start_irr must be <= 3*nat * do not specify "nat_todo" together with "start_irr", "last_irr" 3*nat start_irr Perform calculations only from start_irr to last_irr irreducible representations. IMPORTANT: * start_irr must be <= 3*nat * do not specify "nat_todo" together with "start_irr", "last_irr" 0, i.e. displace all atoms Choose the subset of atoms to be used in the linear response calculation: "nat_todo" atoms, specified in input (see below) are displaced. Can be used to estimate modes for a molecule adsorbed over a surface without performing a full fledged calculation. Use with care, at your own risk,m and be aware that this is an approximation and may not work. IMPORTANT: * nat_todo <= nat * if linear-response is calculated for a given atom, it should also be done for all symmetry-equivalent atoms, or else you will get incorrect results 0 For single-mode phonon calculation : modenum is the index of the irreducible representation (irrep) into which the reducible representation formed by the 3*nat atomic displacements are decomposed in order to perform the phonon calculation. Note that a single-mode calculation will not give you the frequency of a single phonon mode: in general, the selected "modenum" is not an eigenvector. What you get on output is a column of the dynamical matrix. 1 last_q Used only when ldisp=.true.. Computes only the q points from start_q to last_q. IMPORTANT: * start_q must be <= nqs (number of q points found) * do not specify "nat_todo" together with "start_q", "last_q" number of q points start_q Used only when ldisp=.true.. Computes only the q points from start_q to last_q. IMPORTANT * last_q must be <= nqs (number of q points) * do not specify "nat_todo" together with "start_q", "last_q" disabled It contains the following components: dvscf_star%open (logical, default: .false.) dvscf_star%dir (character, default: outdir//"Rotated_DVSCF" or the ESPRESSO_FILDVSCF_DIR environment variable) dvscf_star%ext (character, default: "dvscf") the extension to use for the name of the output files, see below dvscf_star%basis (character, default: "cartesian") the basis on which the rotated dvscf will be saved dvscf_star%pat (logical, default: true) save an optional file with the displacement patterns and q vector for each dvscf file IF dvscf_star%open is .true. use symmetry to compute and store the variation of the self-consistent potential on every q* in the star of the present q. The rotated dvscf will then be stored in directory dvscf_star%dir with name prefix.dvscf_star%ext.q_name//"1". Where q_name is derived from the coordinates of the q-point, expressed as fractions in crystalline coordinates (notice that ph.x reads q-points in cartesian coordinates). E.g. q_cryst= (0, 0.5, -0.25) -> q_name = "0_1o2_-1o4" The dvscf can be represented on a basis of cartesian 1-atom displacements (dvscf_star%basis='cartesian') or on the basis of the modes at the rotated q-point (dvscf_star%basis='modes'). Notice that the el-ph wannier code requires 'cartesian'. Each dvscf file comes with a corresponding pattern file with an additional ".pat" suffix; this file contains information about the basis and the q-point of the dvscf. Note: rotating dvscf can require a large amount of RAM memory and can be i/o intensive; in its current implementation all the operations are done on a single processor. Note2: this feature is currently untested with image parallelisation. dvscf_star disabled It contains the following components: drho_star%open (logical, default: .false.) drho_star%dir (character, default: outdir//"Rotated_DRHO" or the ESPRESSO_FILDRHO_DIR environment variable) drho_star%ext (character, default: "drho") the extension to use for the name of the output files, see below drho_star%basis (character, default: "modes") the basis on which the rotated drho will be saved drho_star%pat (logical, default: false) save an optional file with the displacement patterns and q vector for each drho file Like dvscf_star, but for the perturbation of the charge density. Notice that the defaults are different. xq(1) xq(2) xq(3) The phonon wavevector, in units of 2pi/a0 (a0 = lattice parameter). Not used if ldisp=.true. atom(1) atom(2) ... atom(nat_todo) Contains the list of indices of atoms used in the calculation if "nat_todo" is specified.
NB: The program ph.x writes on the tmp_dir/_ph0/{prefix}.phsave directory a file for each representation of each q point. This file is called data-file.#iq.#irr.xml where #iq is the number of the q point and #irr is the number of the representation. These files contain the contribution to the dynamical matrix of the irr representation for the iq point. If recover=.true. ph.x does not recalculate the representations already saved in the tmp_dir/_ph0/{prefix}.phsave directory. Moreover ph.x writes on the files data-file.#iq.xml in the tmp_dir/_ph0/{prefix}.phsave directory the displacement patterns that it is using. If recover=.true. ph.x does not recalculate the displacement patterns found in the tmp_dir/_ph0/{prefix}.phsave directory. This mechanism allows: 1) To recover part of the ph.x calculation even if the recover file or files are corrupted. You just remove the _ph0/{prefix}.recover files from the tmp_dir directory. You can also remove all the _ph0 files and keep only the _ph0/{prefix}.phsave directory. 2) To split a phonon calculation into several jobs for different machines (or set of nodes). Each machine calculates a subset of the representations and saves its data-file.#iq.#irr.xml files on its tmp_dir/_ph0/{prefix}.phsave directory. Then you collect all the data-file.#iq.#irr.xml files in one directory and run ph.x to collect all the dynamical matrices and diagonalize them. NB: To split the q points in different machines, use the input variables start_q and last_q. To split the irreducible representations, use the input variables start_irr, last_irr. Please note that different machines will use, in general, different displacement patterns and it is not possible to recollect partial dynamical matrices generated with different dispacement patterns. A calculation split into different machines will run as follows: A preparatory run of ph.x with start_irr=0, last_irr=0 produces the sets of displacement patterns and save them on the data-file.#iq.xml files. These files are copied in all the tmp_dir/_ph0/{prefix}.phsave directories of the machines where you plan to run ph.x. ph.x is run in different machines with complementary sets of start_q, last_q, start_irr and last_irr variables. All the files data-file.#iq.#irr.xml are collected on a single tmp_dir/_ph0/{prefix}.phsave directory (remember to collect also data-file.#iq.0.xml). A final run of ph.x in this machine collects all the data contained in the files and diagonalizes the dynamical matrices. This is done requesting a complete dispersion calculation without using start_q, last_q, start_irr, or last_irr. See an example in examples/GRID_example. On parallel machines the q point and the irreps calculations can be split automatically using the -nimage flag. See the phonon user guide for further information.
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[4] Overfull \hbox (6.1986pt too wide) in paragraph at lines 283--287 \OT1/cmr/m/n/12 ing to the value of vari-able \OT1/cmtt/m/n/12 electron[]phonon \OT1/cmr/m/n/12 . The fol-low-ing holds for the case \OT1/cmtt/m/n/12 electron[ ]phonon= [] Overfull \hbox (21.2326pt too wide) in paragraph at lines 303--313 \OT1/cmr/m/n/12 cients are cal-cu-lated us-ing sev-eral val-ues of Gaus-sian br oad-en-ing (see \OT1/cmtt/m/n/12 PHonon/PH/elphon.f90\OT1/cmr/m/n/12 ) [] [5] [6] [7] [8] (./user_guide.aux) LaTeX Warning: Label(s) may have changed. 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file}}{6}{section*.2} \contentsline {paragraph}{ph.x mumbles something like {\em cannot recover} or {\em error reading recover file}}{7}{section*.3} \contentsline {paragraph}{ph.x says {\em occupation numbers probably wrong} and continues}{7}{section*.4} \contentsline {paragraph}{ph.x does not yield acoustic modes with zero frequency at ${\bf q}=0$}{7}{section*.5} \contentsline {paragraph}{ph.x yields really lousy phonons, with bad or negative frequencies or wrong symmetries or gross ASR violations}{7}{section*.6} \contentsline {paragraph}{{\em Wrong degeneracy} error in star\_q}{8}{section*.7} \contentsline {section}{\numberline {A}Appendix: Electron-phonon coefficients}{8}{section.A} PHonon/Doc/user_guide.aux0000644000700200004540000000444212053147432014642 0ustar marsamoscm\relax \ifx\hyper@anchor\@undefined \global \let \oldcontentsline\contentsline \gdef \contentsline#1#2#3#4{\oldcontentsline{#1}{#2}{#3}} \global \let \oldnewlabel\newlabel \gdef \newlabel#1#2{\newlabelxx{#1}#2} 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star\_q}{8}{section*.7}} \@writefile{toc}{\contentsline {section}{\numberline {A}Appendix: Electron-phonon coefficients}{8}{section.A}} PHonon/Doc/user_guide.tex0000644000700200004540000005602112053147144014645 0ustar marsamoscm\documentclass[12pt,a4paper]{article} \def\version{5.0.2} \def\qe{{\sc Quantum ESPRESSO}} \usepackage{html} % BEWARE: don't revert from graphicx for epsfig, because latex2html % doesn't handle epsfig commands !!! \usepackage{graphicx} \textwidth = 17cm \textheight = 24cm \topmargin =-1 cm \oddsidemargin = 0 cm \def\pwx{\texttt{pw.x}} \def\phx{\texttt{ph.x}} \def\configure{\texttt{configure}} \def\PWscf{\texttt{PWscf}} \def\PHonon{\texttt{PHonon}} \def\make{\texttt{make}} \begin{document} \author{} \date{} \def\qeImage{../../Doc/quantum_espresso.pdf} \def\democritosImage{../../Doc/democritos.pdf} %\begin{htmlonly} %\def\qeImage{../../Doc/quantum_espresso.png} %\def\democritosImage{../../Doc/democritos.png} %\end{htmlonly} \title{ \includegraphics[width=5cm]{\qeImage} \hskip 2cm \includegraphics[width=6cm]{\democritosImage}\\ \vskip 1cm % title \Huge User's Guide for the \PHonon\ package \smallskip \Large (version \version) } %\latexonly %\title{ % \epsfig{figure=quantum_espresso.png,width=5cm}\hskip 2cm % \epsfig{figure=democritos.png,width=6cm}\vskip 1cm % % title % \Huge User's Guide for \PHonon\ \smallskip % \Large (version \version) %} %\endlatexonly \maketitle \tableofcontents \section{Introduction} This guide covers the usage of the \PHonon\ package, a part of the \qe\ distribution. Further documentation, beyond what is provided in this guide, can be found in the directory \texttt{PHonon/Doc/}, containing a copy of this guide. This guide assumes that you know the contents of the general User's Guide for \qe\ and of the User's Guide for \PWscf. It also assumes that you have already installed \qe (\PHonon\ is not a stand-alone package: it requires \PWscf\ to be compiled and used). If not, please locate the general User's Guide in directory \texttt{Doc/} two levels above the one containing this guide, and the User's Guide for \PWscf\ in \texttt{PW/Doc/}; or consult the web site:\\ \texttt{http://www.quantum-espresso.org}. It is also assumed that you know the physics behind \qe, the methods it implements, and in particular the physics and the methods of \PHonon. % People who want to modify or contribute to \PHonon\ should read % the Developer Manual: \texttt{Doc/developer\_man.pdf}. \PHonon\ has the following directory structure, contained in a subdirectory \texttt{PHonon/} of the main \qe\ tree: \begin{tabular}{ll} \texttt{Doc/} & : contains the user\_guide and input data description \\ \texttt{examples/} & : some running examples \\ \texttt{PH/} & : source files for phonon calculations and analysis\\ \texttt{Gamma/} & : source files for Gamma-only phonon calculation\\ \texttt{D3/} & : source files for third-order derivative calculations \\ \end{tabular}\\ The codes available in the \PHonon\ package can perform the following types of calculations: \begin{itemize} \item phonon frequencies and eigenvectors at a generic wave vector, using Density-Functional Perturbation Theory; \item effective charges and dielectric tensors; \item electron-phonon interaction coefficients for metals; \item interatomic force constants in real space; \item third-order anharmonic phonon lifetimes; \item Infrared and Raman (nonresonant) cross section. \end{itemize} Phonons can be plotted using the \texttt{PlotPhon} package. Calculations of the vibrational free energy in the Quasi-Harmonic approximations can be performed using the \texttt{QHA} package. \section{People} The \PHonon\ package was originally developed by Stefano Baroni, Stefano de Gironcoli, Andrea Dal Corso (SISSA), Paolo Giannozzi (Univ. Udine), and many others. We quote in particular: \begin{itemize} \item Michele Lazzeri (Univ.Paris VI) for the 2n+1 code and Raman cross section calculation with 2nd-order response; \item Andrea Dal Corso for USPP, noncolinear, spin-orbit extensions to \PHonon. \end{itemize} The \texttt{PlotPhon} and \texttt{QHA} packages were contribute by the late Prof. Eyvaz Isaev. We shall greatly appreciate if scientific work done using this code will contain an explicit acknowledgment and the following reference: \begin{quote} P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. Fabris, G. Fratesi, S. de Gironcoli, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, R. M. Wentzcovitch, J.Phys.:Condens.Matter 21, 395502 (2009), http://arxiv.org/abs/0906.2569 \end{quote} \section{Installation} \PHonon\ is a package tightly bound to \qe. For instruction on how to download and compile \qe, please refer to the general Users' Guide, available in file \texttt{Doc/user\_guide.pdf} under the main \qe\ directory, or in web site \texttt{http://www.quantum-espresso.org}. Once \qe\ is correctly configured, \PHonon\ can be automatically downloaded, unpacked and compiled by just typing \texttt{make ph}, from the main \qe\ directory. \subsection{Compilation} Typing \texttt{make ph} from the root \qe\ directory, or \texttt{make} from the \PHonon\ directory, produces the following codes: \begin{itemize} \item \texttt{PH/ph.x}: Calculates phonon frequencies and displacement patterns, dielectric tensors, effective charges (uses data produced by \pwx). \item \texttt{PH/dynmat.x}: applies various kinds of Acoustic Sum Rule (ASR), calculates LO-TO splitting at ${\bf q} = 0$ in insulators, IR and Raman cross sections (if the coefficients have been properly calculated), from the dynamical matrix produced by \phx \item \texttt{PH/q2r.x}: calculates Interatomic Force Constants (IFC) in real space from dynamical matrices produced by \phx\ on a regular {\bf q}-grid \item \texttt{PH/matdyn.x}: produces phonon frequencies at a generic wave vector using the IFC file calculated by \texttt{q2r.x}; may also calculate phonon DOS, the electron-phonon coefficient $\lambda$, the function $\alpha^2F(\omega)$ \item \texttt{PH/lambda.x}: also calculates $\lambda$ and $\alpha^2F(\omega)$, plus $T_c$ for superconductivity using the McMillan formula \item \texttt{PH/fqha.x}: a simple code to calculate vibrational entropy with the quasi-harmonic approximation \item \texttt{D3/d3.x}: calculates anharmonic phonon lifetimes (third-order derivatives of the energy), using data produced by \pwx\ and \phx\ (USPP and PAW not supported). \item \texttt{Gamma/phcg.x}: a version of \phx\ that calculates phonons at ${\bf q} = 0$ using conjugate-gradient minimization of the density functional expanded to second-order. Only the $\Gamma$ (${\bf k} = 0$) point is used for Brillouin zone integration. It is faster and takes less memory than \phx, but does not support USPP and PAW. \end{itemize} Links to the main \qe\ \texttt{bin/} directory are automatically generated. \section{Using \PHonon} Phonon calculation is presently a two-step process. First, you have to find the ground-state atomic and electronic configuration; Second, you can calculate phonons using Density-Functional Perturbation Theory. Further processing to calculate Interatomic Force Constants, to add macroscopic electric field and impose Acoustic Sum Rules at ${\bf q}=0$ may be needed. In the following, we will indicate by ${\bf q}$ the phonon wavevectors, while ${\bf k}$ will indicate Bloch vectors used for summing over the Brillouin Zone. The main code \phx\ can be used whenever \PWscf\ can be used, with the exceptions of DFT+U, nonlocal VdW and hybrid functionals. USPP and PAW are not implemented for higher-order response calculations. See the header of file \texttt{PHonon/PH/phonon.f90} for a complete and updated list of what \PHonon\ can and cannot do. Since version 4.0 it is possible to safely stop execution of \phx\ code using the same mechanism of the \pwx\ code, i.e. by creating a file \texttt{prefix.EXIT} in the working directory. Execution can be resumed by setting \texttt{recover=.true.} in the subsequent input data. Moreover the execution can be (cleanly) stopped after a given time is elapsed, using variable \texttt{max\_seconds}. See \texttt{example/Recover\_example/}. \subsection{Single-{\bf q} calculation} The phonon code \phx\ calculates normal modes at a given {\bf q}-vector, starting from data files produced by \pwx\ with a simple SCF calculation. NOTE: the alternative procedure in which a band-structure calculation with \texttt{calculation='phonon'} was performed as an intermediate step is no longer implemented since version 4.1. It is also no longer needed to specify \texttt{lnscf=.true.} for ${\bf q}\ne 0$. The output data files appear in the directory specified by the variable {\tt outdir}, with names specified by the variable {\tt prefix}. After the output file(s) has been produced (do not remove any of the files, unless you know which are used and which are not), you can run \phx. The first input line of \phx\ is a job identifier. At the second line the namelist {\tt \&INPUTPH} starts. The meaning of the variables in the namelist (most of them having a default value) is described in file \texttt{Doc/INPUT\_PH.*}. Variables \texttt{outdir} and \texttt{prefix} must be the same as in the input data of \pwx. Presently you can specify \texttt{amass(i)} (a real variable) the atomic mass of atomic type $i$ or you can use the default one deduced from the periodic table on the basis of the element name. If {\tt amass(i)} is not given as input of \phx, the one given as input in \pwx\ is used. When this is {\tt 0} the default one is used. After the namelist you must specify the {\bf q}-vector of the phonon mode, in Cartesian coordinates and in units of $2\pi/a$. Notice that the dynamical matrix calculated by \phx\ at ${\bf q}=0$ does not contain the non-analytic term occurring in polar materials, i.e. there is no LO-TO splitting in insulators. Moreover no Acoustic Sum Rule (ASR) is applied. In order to have the complete dynamical matrix at ${\bf q}=0$ including the non-analytic terms, you need to calculate effective charges by specifying option \texttt{epsil=.true.} to \phx. This is however not possible (because not physical!) for metals (i.e. any system subject to a broadening). At ${\bf q}=0$, use program \texttt{dynmat.x} to calculate the correct LO-TO splitting, IR cross sections, and to impose various forms of ASR. If \phx\ was instructed to calculate Raman coefficients, \texttt{dynmat.x} will also calculate Raman cross sections for a typical experimental setup. Input documentation in the header of \texttt{PHonon/PH/dynmat.f90}. See Example 01 for a simple phonon calculations in Si, Example 06 for fully-relativistic calculations (LDA) on Pt, Example 07 for fully-relativistic GGA calculations. \subsection{Calculation of interatomic force constants in real space} First, dynamical matrices are calculated and saved for a suitable uniform grid of {\bf q}-vectors (only those in the Irreducible Brillouin Zone of the crystal are needed). Although this can be done one {\bf q}-vector at the time, a simpler procedure is to specify variable \texttt{ldisp=.true.} and to set variables \texttt{nq1}, \texttt{nq2}, \texttt{nq3} to some suitable Monkhorst-Pack grid, that will be automatically generated, centered at ${\bf q}=0$. Second, code \texttt{q2r.x} reads the dynamical matrices produced in the preceding step and Fourier-transform them, writing a file of Interatomic Force Constants in real space, up to a distance that depends on the size of the grid of {\bf q}-vectors. Input documentation in the header of \texttt{PHonon/PH/q2r.f90}. Program \texttt{matdyn.x} may be used to produce phonon modes and frequencies at any {\bf q} using the Interatomic Force Constants file as input. Input documentation in the header of \texttt{PHonon/PH/matdyn.f90}. See Example 02 for a complete calculation of phonon dispersions in AlAs. \subsection{Calculation of electron-phonon interaction coefficients} Since v.5.0, there are two ways of calculating electron-phonon coefficients, distinguished according to the value of variable \texttt{electron\_phonon}. The following holds for the case \texttt{electron\_phonon=} {\tt'interpolated'} (see also Example 03). The calculation of electron-phonon coefficients in metals is made difficult by the slow convergence of the sum at the Fermi energy. It is convenient to use a coarse {\bf k}-point grid to calculate phonons on a suitable wavevector grid; a dense {\bf k}-point grid to calculate the sum at the Fermi energy. The calculation proceeds in this way: \begin{enumerate} \item a scf calculation for the dense ${\bf k}$-point grid (or a scf calculation followed by a non-scf one on the dense ${\bf k}$-point grid); specify option \texttt{la2f=.true.} to \pwx\ in order to save a file with the eigenvalues on the dense {\bf k}-point grid. The latter MUST contain all ${\bf k}$ and ${\bf k}+{\bf q}$ grid points used in the subsequent electron-phonon calculation. All grids MUST be unshifted, i.e. include ${\bf k}=0$. \item a normal scf + phonon dispersion calculation on the coarse {\bf k}-point grid, specifying option \texttt{electron\_phonon='interpolated'}, and the file name where the self-consistent first-order variation of the potential is to be stored: variable \texttt{fildvscf}). The electron-phonon coefficients are calculated using several values of Gaussian broadening (see \texttt{PHonon/PH/elphon.f90}) because this quickly shows whether results are converged or not with respect to the {\bf k}-point grid and Gaussian broadening. \item Finally, you can use \texttt{matdyn.x} and \texttt{lambda.x} (input documentation in the header of \texttt{PHonon/PH/lambda.f90}) to get the $\alpha^2F(\omega)$ function, the electron-phonon coefficient $\lambda$, and an estimate of the critical temperature $T_c$. \end{enumerate} See the appendix for the relevant formulae. {\bf Important notice}: the $q\rightarrow 0$ limit of the contribution to the electron-phonon coefficient diverges for optical modes! please be very careful, consult the relevant literature. . \section{Parallelism} \label{Sec:para} We refer to the corresponding section of the \PWscf\ guide for an explanation of how parallelism works. \phx\ may take advantage of MPI parallelization on images, plane waves (PW) and on {\bf k}-points (``pools''). Currently all other MPI and explicit OpenMP parallelizations have very limited to nonexistent implementation. \texttt{phcg.x} implements only PW parallelization. All other codes may be launched in parallel, but will execute on a single processor. In ``image'' parallelization, processors can be divided into different ``images", corresponding to one (or more than one) ``irrep'' or {\bf q} vectors. Images are loosely coupled: processors communicate between different images only once in a while, so image parallelization is suitable for cheap communication hardware (e.g. Gigabit Ethernet). Image parallelization is activated by specifying the option \texttt{-nimage N} to \phx. Inside an image, PW and {\bf k}-point parallelization can be performed: for instance, \begin{verbatim} mpirun -np 64 ph.x -nimage 8 -npool 2 ... \end{verbatim} will run $8$ images on $8$ processors each, subdivided into $2$ pools of $4$ processors for {\bf k}-point parallelization. In order to run the \phx\ code with these flags the \pwx\ run has to be run with: \begin{verbatim} mpirun -np 8 pw.x -npool 2 ... \end{verbatim} without any {\tt -nimage} flag. After the phonon calculation with images the dynmical matrices of {\bf q}-vectors calculated in different images are not present in the working directory. To obtain them you need to run \phx\ again with: \begin{verbatim} mpirun -np 8 ph.x -npool 2 ... \end{verbatim} and the {\tt recover=.true.} flag. This scheme is quite automatic and does not require any additional work by the user, but it wastes some CPU time because all images stops when the image that requires the largest amount of time finishes the calculation. Load balancing between images is still at an experimental stage. You can look into the routine {\tt image\_q\_irr} inside {\tt PHonon/PH/check\_initial\_status} to see the present algorithm for work distribution and modify it if you think that you can improve the load balancing. A different paradigm is the usage of the GRID concept, instead of MPI, to achieve parallelization over irreps and {\bf q} vectors. Complete phonon dispersion calculation can be quite long and expensive, but it can be split into a number of semi-independent calculations, using options \texttt{start\_q}, \texttt{last\_q}, \texttt{start\_irr}, \texttt{last\_irr}. An example on how to distribute the calculations and collect the results can be found in \texttt{examples/GRID\_example}. Reference:\\ {\it Calculation of Phonon Dispersions on the GRID using Quantum ESPRESSO}, R. di Meo, A. Dal Corso, P. Giannozzi, and S. Cozzini, in {\it Chemistry and Material Science Applications on Grid Infrastructures}, editors: S. Cozzini, A. Lagan\`a, ICTP Lecture Notes Series, Vol. 24, pp.165-183 (2009). \section{Troubleshooting} \paragraph{ph.x stops with {\em error reading file}} The data file produced by \pwx\ is bad or incomplete or produced by an incompatible version of the code. In parallel execution: if you did not set \texttt{wf\_collect=.true.}, the number of processors and pools for the phonon run should be the same as for the self-consistent run; all files must be visible to all processors. \paragraph{ph.x mumbles something like {\em cannot recover} or {\em error reading recover file}} You have a bad restart file from a preceding failed execution. Remove all files \texttt{recover*} in \texttt{outdir}. \paragraph{ph.x says {\em occupation numbers probably wrong} and continues} You have a metallic or spin-polarized system but occupations are not set to \texttt{`smearing'}. \paragraph{ph.x does not yield acoustic modes with zero frequency at ${\bf q}=0$} This may not be an error: the Acoustic Sum Rule (ASR) is never exactly verified, because the system is never exactly translationally invariant as it should be. The calculated frequency of the acoustic mode is typically less than 10 cm$^{-1}$, but in some cases it may be much higher, up to 100 cm$^{-1}$. The ultimate test is to diagonalize the dynamical matrix with program \texttt{dynmat.x}, imposing the ASR. If you obtain an acoustic mode with a much smaller $\omega$ (let us say $< 1 \mbox{cm}^{-1}$ ) with all other modes virtually unchanged, you can trust your results. ``The problem is [...] in the fact that the XC energy is computed in real space on a discrete grid and hence the total energy is invariant (...) only for translation in the FFT grid. Increasing the charge density cutoff increases the grid density thus making the integral more exact thus reducing the problem, unfortunately rather slowly...This problem is usually more severe for GGA than with LDA because the GGA functionals have functional forms that vary more strongly with the position; particularly so for isolated molecules or system with significant portions of ``vacuum'' because in the exponential tail of the charge density a) the finite cutoff (hence there is an effect due to cutoff) induces oscillations in rho and b) the reduced gradient is diverging.''(info by Stefano de Gironcoli, June 2008) \paragraph{ph.x yields really lousy phonons, with bad or negative frequencies or wrong symmetries or gross ASR violations} Possible reasons \begin{itemize} \item if this happens only for acoustic modes at ${\bf q}=0$ that should have $\omega=0$: Acoustic Sum Rule violation, see the item before this one. \item wrong data file read. \item wrong atomic masses given in input will yield wrong frequencies (but the content of file fildyn should be valid, since the force constants, not the dynamical matrix, are written to file). \item convergence threshold for either SCF (\texttt{conv\_thr}) or phonon calculation (\texttt{tr2\_ph}) too large: try to reduce them. \item maybe your system does have negative or strange phonon frequencies, with the approximations you used. A negative frequency signals a mechanical instability of the chosen structure. Check that the structure is reasonable, and check the following parameters: \begin{itemize} \item The cutoff for wavefunctions, \texttt{ecutwfc} \item For USPP and PAW: the cutoff for the charge density, \texttt{ecutrho} \item The {\bf k}-point grid, especially for metallic systems. \end{itemize} \end{itemize} Note that ``negative'' frequencies are actually imaginary: the negative sign flags eigenvalues of the dynamical matrix for which $\omega^2 < 0$. \paragraph{{\em Wrong degeneracy} error in star\_q} Verify the {\bf q}-vector for which you are calculating phonons. In order to check whether a symmetry operation belongs to the small group of ${\bf q}$, the code compares ${\bf q}$ and the rotated ${\bf q}$, with an acceptance tolerance of $10^{-5}$ (set in routine \texttt{PW/eqvect.f90}). You may run into trouble if your {\bf q}-vector differs from a high-symmetry point by an amount in that order of magnitude. \appendix \section{Appendix: Electron-phonon coefficients} \def\r{{\bf r}} \def\d{{\bf d}} \def\k{{\bf k}} \def\q{{\bf q}} \def\G{{\bf G}} \def\R{{\bf R}} \noindent The electron-phonon coefficients $g$ are defined as \begin{equation} g_{\q\nu}(\k,i,j) =\left({\hbar\over 2M\omega_{\q\nu}}\right)^{1/2} \langle\psi_{i,\k}| {dV_{SCF}\over d {\hat u}_{\q\nu} }\cdot \hat \epsilon_{\q\nu}|\psi_{j,\k+\q}\rangle. \end{equation} The phonon linewidth $\gamma_{\q\nu}$ is defined by \begin{equation} \gamma_{\q\nu} = 2\pi\omega_{\q\nu} \sum_{ij} \int {d^3k\over \Omega_{BZ}} |g_{\q\nu}(\k,i,j)|^2 \delta(e_{\q,i} - e_F) \delta(e_{\k+\q,j} - e_F), \end{equation} while the electron-phonon coupling constant $\lambda_{\q\nu}$ for mode $\nu$ at wavevector $\q$ is defined as \begin{equation} \lambda_{\q\nu} ={\gamma_{\q\nu} \over \pi\hbar N(e_F)\omega^2_{\q\nu}} \end{equation} where $N(e_F)$ is the DOS at the Fermi level. The spectral function is defined as \begin{equation} \alpha^2F(\omega) = {1\over 2\pi N(e_F)}\sum_{\q\nu} \delta(\omega-\omega_{\q\nu}) {\gamma_{\q\nu}\over\hbar\omega_{\q\nu}}. \end{equation} The electron-phonon mass enhancement parameter $\lambda$ can also be defined as the first reciprocal momentum of the spectral function: \begin{equation} \lambda = \sum_{\q\nu} \lambda_{\q\nu} = 2 \int {\alpha^2F(\omega) \over \omega} d\omega. \end{equation} Note that a factor $M^{-1/2}$ is hidden in the definition of normal modes as used in the code. McMillan: \begin{equation} T_c = {\Theta_D \over 1.45} \mbox{exp} \left [ {-1.04(1+\lambda)\over \lambda(1-0.62\mu^*)-\mu^*}\right ] \end{equation} or (better?) \begin{equation} T_c = {\omega_{log}\over 1.2} \mbox{exp} \left [ {-1.04(1+\lambda)\over \lambda(1-0.62\mu^*)-\mu^*}\right ] \end{equation} where \begin{equation} \omega_{log} = \mbox{exp} \left [ {2\over\lambda} \int {d\omega\over\omega} \alpha^2F(\omega) \mbox{log}\omega \right ] \end{equation} \end{document} PHonon/Doc/INPUT_D3.xml0000644000700200004540000000645112053147446013746 0ustar marsamoscm The file containing the variation of the charge density at the q point under consideration, this file is produced by phonon. ' ' The file containing the variation of the charge density at q=0, this file is produced by phonon. ' ' ionic masses [atomic mass units] prefix for file names 'pwscf' value of the ESPRESSO_TMPDIR environment variable if set; current directory ('./') otherwise Directory containing input, output, and scratch files; must be the same as specified in the calculation of the unperturbed system and for phonon calculation. The file where the derivative of the dynamical matrix will be written 'd3dyn' Threshold for iterative diagonalization (accuracy in ryd of the calculated eigenvalues). 1.0d-5 This array contains the list of the q=0 modes that will be computed. If q0mode_todo(1).eq.0 the program will compute every q=0 mode. q0mode_todo is statically allocated to dimension 300 0 If .true. the program will write different terms of the matrix on different files. .false. Specify .true. for a recover run. .false. 0 If this number is set different from zero the program will stop after the specified routine and will write the partial result in the recover file. 0 type of printing ( 0 few, 1 all ) PHonon/Doc/INPUT_PH.def0000644000700200004540000004415312053145632013741 0ustar marsamoscminput_description -distribution {Quantum Espresso} -package PWscf -program ph.x { toc {} intro { Input data format: { } = optional, [ ] = it depends, # = comment Structure of the input data: =============================================================================== title_line &INPUTPH ... / xq(1) xq(2) xq(3) [ atom(1) atom(2) ... atom(nat_todo) ] # if "nat_todo" was specified } linecard { var title_line -type CHARACTER { info { Title of the job, i.e., a line that is reprinted on output. } } } namelist INPUTPH { dimension amass -start 1 -end ntyp -type REAL { default { 0.0 } info { Atomic mass [amu] of each atomic type. If not specified, masses are read from data file. } } var outdir -type CHARACTER { default { value of the ESPRESSO_TMPDIR environment variable if set; current directory ('./') otherwise } info { Directory containing input, output, and scratch files; must be the same as specified in the calculation of the unperturbed system. } } var prefix -type CHARACTER { default { 'pwscf' } info { Prepended to input/output filenames; must be the same used in the calculation of unperturbed system. } } var niter_ph -type INTEGER { default { maxter=100 } info { Maximum number of iterations in a scf step. If you want more than 100, edit variable "maxter" in PH/phcom.f90 } } var tr2_ph -type REAL { default { 1e-12 } info { Threshold for self-consistency. } } var alpha_mix(niter) -type REAL { default { alpha_mix(1)=0.7 } info { Mixing factor (for each iteration) for updating the scf potential: vnew(in) = alpha_mix*vold(out) + (1-alpha_mix)*vold(in) } } var nmix_ph -type INTEGER { default { 4 } info { Number of iterations used in potential mixing. } } var iverbosity -type INTEGER { default { 0 } info { 0 = short output 1 = verbose output } } var reduce_io -type LOGICAL { default { .false. } info { Reduce I/O to the strict minimum. } } var max_seconds -type REAL { default { 1.d7 } info { Maximum allowed run time before the job stops smoothly. } } var fildyn -type CHARACTER { default { 'matdyn' } info { File where the dynamical matrix is written. } } var fildrho -type CHARACTER { default { ' ' } info { File where the charge density responses are written. } } var fildvscf -type CHARACTER { default { ' ' } info { File where the the potential variation is written (for later use in electron-phonon calculation). } } var epsil -type LOGICAL { default { .false. } info { If .true. in a q=0 calculation for a non metal the macroscopic dielectric constant of the system is computed. Do not set epsil to .true. if you have a metallic system or q/=0: the code will complain and stop. } } var lrpa -type LOGICAL { default { .false. } info { If .true. the dielectric constant is calculated at the RPA level with DV_xc=0. } } var lnoloc -type LOGICAL { default { .false. } info { If .true. the dielectric constant is calculated without local fields, i.e. by setting DV_H=0 and DV_xc=0. } } var trans -type LOGICAL { default { .true. } info { If .true. the phonons are computed. If trans .and. epsil are .true. effective charges are calculated. } } var lraman -type LOGICAL { default { .false. } info { If .true. calculate non-resonant Raman coefficients using second-order response as in: M. Lazzeri and F. Mauri, Phys. Rev. Lett. 90, 036401 (2003). } } group { label { Optional variables for Raman: } var eth_rps -type REAL { default { 1.0d-9 } info { Threshold for calculation of Pc R |psi>. } } var eth_ns -type REAL { default { 1.0e-12 } info { Threshold for non-scf wavefunction calculation. } } var dek -type REAL { default { 1.0e-3 } info { Delta_xk used for wavefunction derivation wrt k.} } } var recover -type LOGICAL { default { .false. } info { If .true. restart from an interrupted run.} } var electron_phonon -type CHARACTER { default { ' ' } info { If equal to 'simple' electron-phonon lambda coefficients are computed for a given q and a grid of k-points specified by the variables nk1, nk2, nk3, k1, k2, k3. If equal to 'interpolated' electron-phonon is calculated by interpolation over the Brillouin Zone as in M. Wierzbowska, et al. arXiv:cond-mat/0504077 For metals only, requires gaussian smearing. If trans=.true., the lambdas are calculated in the same run, using the same k-point grid for phonons and lambdas. If trans=.false., the lambdas are calculated using previously saved DeltaVscf in fildvscf, previously saved dynamical matrix, and the present punch file. This allows the use of a different (larger) k-point grid. } } var zeu -type LOGICAL { default { zeu=epsil } info { If .true. in a q=0 calculation for a non metal the effective charges are computed from the dielectric response. This is the default algorithm. If epsil=.true. and zeu=.false. only the dielectric tensor is calculated. } } var zue -type LOGICAL { default { .false. } info { If .true. in a q=0 calculation for a non metal the effective charges are computed from the phonon density responses. This is an alternative algorithm, different from the default one (if trans .and. epsil ) The results should be the same within numerical noise. } } var elop -type LOGICAL { default { .false. } info { If .true. calculate electro-optic tensor. } } var fpol -type LOGICAL { default { .false. } info { If .true. calculate dynamic polarizabilities Requires epsil=.true. ( experimental stage: see example09 for calculation of methane ). } } var ldisp -type LOGICAL { default { .false. } info { If .true. the run calculates phonons for a grid of q-points specified by nq1, nq2, nq3 - for direct calculation of the entire phonon dispersion. } } var nogg -type LOGICAL { default { .false. } info { If .true. disable the "gamma_gamma" trick used to speed up calculations at q=0 (phonon wavevector) if the sum over the Brillouin Zone includes k=0 only. The gamma_gamma trick exploits symmetry and acoustic sum rule to reduce the number of linear response calculations to the strict minimum, as it is done in code phcg.x. This option MUST BE USED if a run with ph.x is to be followed by a run with d3.x for third-order terms calculation. } } var ldiag -type LOGICAL { default { .false. } info { If .true. forces the diagonalization of the dynamical matrix also when only a part of the dynamical matrix has been calculated. It is used together with start_irr and last_irr. If all modes corresponding to a given irreducible representation have been calculated, the phonon frequencies of that representation are correct. The others are zero or wrong. Use with care. } } var lqdir -type LOGICAL { default { .false. } info { If .true. ph.x creates inside outdir a separate subdirectory for each q vector. The flag is set to .true. when ldisp= .true. and fildvscf /= ' ' or when an electron-phonon calculation is performed. The induced potential is saved separately for each q inside the subdirectories. } } var search_sym -type LOGICAL { default { .true. } info { Set it to .false. if you want to disable the mode symmetry analysis. } } vargroup -type INTEGER { var nq1 var nq2 var nq3 default { 0,0,0 } info { Parameters of the Monkhorst-Pack grid (no offset) used when ldisp=.true. Same meaning as for nk1, nk2, nk3 in the input of pw.x. } } vargroup -type INTEGER { var nk1 var nk2 var nk3 var k1 var k2 var k3 default { 0,0,0,0,0,0 } info { When these parameters are specified the phonon program runs a pw non-self consistent calculation with a different k-point grid thant that used for the charge density. This occurs even in the Gamma case. nk1,nk2,nk3 are the parameters of the Monkhorst-Pack grid with offset determined by k1,k2,k3. } } group { label { Specification of irreducible representation } var start_irr -type INTEGER { default { 1 } see { last_irr } info { Perform calculations only from start_irr to last_irr irreducible representations. IMPORTANT: * start_irr must be <= 3*nat * do not specify "nat_todo" together with "start_irr", "last_irr" } } var last_irr -type INTEGER { default { 3*nat } see { start_irr } info { Perform calculations only from start_irr to last_irr irreducible representations. IMPORTANT: * start_irr must be <= 3*nat * do not specify "nat_todo" together with "start_irr", "last_irr" } } var nat_todo -type INTEGER { default { 0, i.e. displace all atoms } info { Choose the subset of atoms to be used in the linear response calculation: "nat_todo" atoms, specified in input (see below) are displaced. Can be used to estimate modes for a molecule adsorbed over a surface without performing a full fledged calculation. Use with care, at your own risk,m and be aware that this is an approximation and may not work. IMPORTANT: * nat_todo <= nat * if linear-response is calculated for a given atom, it should also be done for all symmetry-equivalent atoms, or else you will get incorrect results } } var modenum -type INTEGER { default { 0 } info { For single-mode phonon calculation : modenum is the index of the irreducible representation (irrep) into which the reducible representation formed by the 3*nat atomic displacements are decomposed in order to perform the phonon calculation. Note that a single-mode calculation will not give you the frequency of a single phonon mode: in general, the selected "modenum" is not an eigenvector. What you get on output is a column of the dynamical matrix. } } } group { label { q-point specification } var start_q -type INTEGER { default { 1 } see { last_q } info { Used only when ldisp=.true.. Computes only the q points from start_q to last_q. IMPORTANT: * start_q must be <= nqs (number of q points found) * do not specify "nat_todo" together with "start_q", "last_q" } } var last_q -type INTEGER { default { number of q points } see { start_q } info { Used only when ldisp=.true.. Computes only the q points from start_q to last_q. IMPORTANT * last_q must be <= nqs (number of q points) * do not specify "nat_todo" together with "start_q", "last_q" } } var dvscf_star -type STRUCTURE { default { disabled } info { It contains the following components: dvscf_star%open (logical, default: .false.) dvscf_star%dir (character, default: outdir//"Rotated_DVSCF" or the ESPRESSO_FILDVSCF_DIR environment variable) dvscf_star%ext (character, default: "dvscf") the extension to use for the name of the output files, see below dvscf_star%basis (character, default: "cartesian") the basis on which the rotated dvscf will be saved dvscf_star%pat (logical, default: true) save an optional file with the displacement patterns and q vector for each dvscf file IF dvscf_star%open is .true. use symmetry to compute and store the variation of the self-consistent potential on every q* in the star of the present q. The rotated dvscf will then be stored in directory dvscf_star%dir with name prefix.dvscf_star%ext.q_name//"1". Where q_name is derived from the coordinates of the q-point, expressed as fractions in crystalline coordinates (notice that ph.x reads q-points in cartesian coordinates). E.g. q_cryst= (0, 0.5, -0.25) -> q_name = "0_1o2_-1o4" The dvscf can be represented on a basis of cartesian 1-atom displacements (dvscf_star%basis='cartesian') or on the basis of the modes at the rotated q-point (dvscf_star%basis='modes'). Notice that the el-ph wannier code requires 'cartesian'. Each dvscf file comes with a corresponding pattern file with an additional ".pat" suffix; this file contains information about the basis and the q-point of the dvscf. Note: rotating dvscf can require a large amount of RAM memory and can be i/o intensive; in its current implementation all the operations are done on a single processor. Note2: this feature is currently untested with image parallelisation. } } var drho_star -type STRUCTURE { see {dvscf_star } default { disabled } info { It contains the following components: drho_star%open (logical, default: .false.) drho_star%dir (character, default: outdir//"Rotated_DRHO" or the ESPRESSO_FILDRHO_DIR environment variable) drho_star%ext (character, default: "drho") the extension to use for the name of the output files, see below drho_star%basis (character, default: "modes") the basis on which the rotated drho will be saved drho_star%pat (logical, default: false) save an optional file with the displacement patterns and q vector for each drho file Like dvscf_star, but for the perturbation of the charge density. Notice that the defaults are different. } } } } linecard { list xq_list -type REAL { format { xq(1) xq(2) xq(3) } info { The phonon wavevector, in units of 2pi/a0 (a0 = lattice parameter). Not used if ldisp=.true. } } } choose { when -test "nat_todo was specified" { linecard { list nat_todo_list -type INTEGER { format { atom(1) atom(2) ... atom(nat_todo) } info { Contains the list of indices of atoms used in the calculation if "nat_todo" is specified. } } } } } section -title { ADDITIONAL INFORMATION } { text { NB: The program ph.x writes on the tmp_dir/_ph0/{prefix}.phsave directory a file for each representation of each q point. This file is called data-file.#iq.#irr.xml where #iq is the number of the q point and #irr is the number of the representation. These files contain the contribution to the dynamical matrix of the irr representation for the iq point. If recover=.true. ph.x does not recalculate the representations already saved in the tmp_dir/_ph0/{prefix}.phsave directory. Moreover ph.x writes on the files data-file.#iq.xml in the tmp_dir/_ph0/{prefix}.phsave directory the displacement patterns that it is using. If recover=.true. ph.x does not recalculate the displacement patterns found in the tmp_dir/_ph0/{prefix}.phsave directory. This mechanism allows: 1) To recover part of the ph.x calculation even if the recover file or files are corrupted. You just remove the _ph0/{prefix}.recover files from the tmp_dir directory. You can also remove all the _ph0 files and keep only the _ph0/{prefix}.phsave directory. 2) To split a phonon calculation into several jobs for different machines (or set of nodes). Each machine calculates a subset of the representations and saves its data-file.#iq.#irr.xml files on its tmp_dir/_ph0/{prefix}.phsave directory. Then you collect all the data-file.#iq.#irr.xml files in one directory and run ph.x to collect all the dynamical matrices and diagonalize them. NB: To split the q points in different machines, use the input variables start_q and last_q. To split the irreducible representations, use the input variables start_irr, last_irr. Please note that different machines will use, in general, different displacement patterns and it is not possible to recollect partial dynamical matrices generated with different dispacement patterns. A calculation split into different machines will run as follows: A preparatory run of ph.x with start_irr=0, last_irr=0 produces the sets of displacement patterns and save them on the data-file.#iq.xml files. These files are copied in all the tmp_dir/_ph0/{prefix}.phsave directories of the machines where you plan to run ph.x. ph.x is run in different machines with complementary sets of start_q, last_q, start_irr and last_irr variables. All the files data-file.#iq.#irr.xml are collected on a single tmp_dir/_ph0/{prefix}.phsave directory (remember to collect also data-file.#iq.0.xml). A final run of ph.x in this machine collects all the data contained in the files and diagonalizes the dynamical matrices. This is done requesting a complete dispersion calculation without using start_q, last_q, start_irr, or last_irr. See an example in examples/GRID_example. On parallel machines the q point and the irreps calculations can be split automatically using the -nimage flag. See the phonon user guide for further information. } } } PHonon/Doc/INPUT_D3.html0000644000700200004540000003252312053147446014111 0ustar marsamoscm

Input File Description

Program: d3.x / PWscf / Quantum Espresso

TABLE OF CONTENTS

&INPUTPH

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

Namelist: INPUTPH

Variables that MUST BE SPECIFIED

fildrho CHARACTER
Default: ' ' 
The file containing the variation of the charge
density at the q point under consideration, this
file is produced by phonon.
fild0rho CHARACTER
Default: ' ' 
The file containing the variation of the charge
density at q=0, this file is produced by phonon.
amass(i), i=1,ntyp CHARACTER 
ionic masses [atomic mass units]
prefix CHARACTER
Default: 'pwscf' 
 prefix for file names
outdir CHARACTER
Default: value of the ESPRESSO_TMPDIR environment variable if set; current directory ('./') otherwise 
Directory containing input, output, and scratch files;
must be the same as specified in the calculation of
the unperturbed system and for phonon calculation.
fildyn CHARACTER
Default: 'd3dyn' 
The file where the derivative of the dynamical
matrix will be written
ethr_ph REAL
Default: 1.0d-5 
Threshold for iterative diagonalization
(accuracy in ryd of the calculated eigenvalues).
q0mode_todo(i), i=1,3*nat INTEGER
Default: 0
Status: q0mode_todo is statically allocated to dimension 300 
This array contains the list of the q=0 modes that
will be computed. If q0mode_todo(1).eq.0 the
program will compute every q=0 mode.
wraux LOGICAL
Default: .false. 
If .true. the program will write different terms
of the matrix on different files.
recv LOGICAL
Default: .false. 
 Specify .true. for a recover run.
istop INTEGER
Default: 0 
If this number is set different from zero the
program will stop after the specified routine
and will write the partial result in the recover
file.
iverbosity INTEGER
Default: 0 
 type of printing ( 0 few, 1 all )
This file has been created by helpdoc utility.
PHonon/Doc/INPUT_PH.html0000644000700200004540000016332012053147446014152 0ustar marsamoscm

Input File Description

Program: ph.x / PWscf / Quantum Espresso

TABLE OF CONTENTS

INTRODUCTION

Line-of-input: title_line

&INPUTPH

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

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

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

ADDITIONAL INFORMATION

INTRODUCTION

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

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

title_line

&INPUTPH
   ...
/

xq(1) xq(2) xq(3)
[ atom(1)  atom(2)  ... atom(nat_todo) ]     # if "nat_todo" was specified

Line of input

Syntax:

title_line  

Description of items:

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

Namelist: INPUTPH

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

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

eth_rps REAL
Default: 1.0d-9 
 Threshold for calculation of  Pc R |psi>.
eth_ns REAL
Default: 1.0e-12 
 Threshold for non-scf wavefunction calculation.
dek REAL
Default: 1.0e-3 
 Delta_xk used for wavefunction derivation wrt k.
recover LOGICAL
Default: .false. 
 If .true. restart from an interrupted run.
electron_phonon CHARACTER
Default: ' ' 
If equal to 'simple' electron-phonon lambda coefficients
are computed for a given q and a grid of k-points specified
by the variables nk1, nk2, nk3, k1, k2, k3.

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

For metals only, requires gaussian smearing.

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

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

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

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

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

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

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

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

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

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

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

Like dvscf_star, but for the perturbation of the charge density.
Notice that the defaults are different.

Line of input

Syntax:

xq(1) xq(2) xq(3)   

Description of items:

xq(1) xq(2) xq(3) REAL 
The phonon wavevector, in units of 2pi/a0
(a0 = lattice parameter).
Not used if ldisp=.true.
IF nat_todo was specified :

Line of input

Syntax:

atom(1) atom(2) ... atom(nat_todo)   

Description of items:

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

ADDITIONAL INFORMATION 

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

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

This mechanism allows:

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

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

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

On parallel machines the q point and the irreps calculations can be split
automatically using the -nimage flag. See the phonon user guide for further
information.
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FILE DESCRIPTION Program: d3.x / PWscf / Quantum Espresso ------------------------------------------------------------------------ ======================================================================== NAMELIST: &INPUTPH ///--- VARIABLES THAT MUST BE SPECIFIED +-------------------------------------------------------------------- Variable: fildrho Type: CHARACTER Description: The file containing the variation of the charge density at the q point under consideration, this file is produced by phonon. Default: ' ' +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: fild0rho Type: CHARACTER Description: The file containing the variation of the charge density at q=0, this file is produced by phonon. Default: ' ' +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: amass(i), i=1,ntyp Type: CHARACTER Description: ionic masses [atomic mass units] +-------------------------------------------------------------------- \\\--- +-------------------------------------------------------------------- Variable: prefix Type: CHARACTER Description: prefix for file names Default: 'pwscf' +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: outdir Type: CHARACTER Default: value of the ESPRESSO_TMPDIR environment variable if set; current directory ('./') otherwise Description: Directory containing input, output, and scratch files; must be the same as specified in the calculation of the unperturbed system and for phonon calculation. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: fildyn Type: CHARACTER Description: The file where the derivative of the dynamical matrix will be written Default: 'd3dyn' +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: ethr_ph Type: REAL Description: Threshold for iterative diagonalization (accuracy in ryd of the calculated eigenvalues). Default: 1.0d-5 +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: q0mode_todo(i), i=1,3*nat Type: INTEGER Description: This array contains the list of the q=0 modes that will be computed. If q0mode_todo(1).eq.0 the program will compute every q=0 mode. Status: q0mode_todo is statically allocated to dimension 300 Default: 0 +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: wraux Type: LOGICAL Description: If .true. the program will write different terms of the matrix on different files. Default: .false. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: recv Type: LOGICAL Description: Specify .true. for a recover run. Default: .false. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: istop Type: INTEGER Default: 0 Description: If this number is set different from zero the program will stop after the specified routine and will write the partial result in the recover file. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: iverbosity Type: INTEGER Default: 0 Description: type of printing ( 0 few, 1 all ) +-------------------------------------------------------------------- ===END OF NAMELIST====================================================== PHonon/Doc/INPUT_Gamma0000644000700200004540000000727012053145632013716 0ustar marsamoscmThe code phcg.x contained in the Gamma/ subdirectory is a specialized phonon code, calculating phonon modes only at Gamma (q=0), and using only Gamma (k=0) for the sum over the Brillouin Zone. It performs direct minimization of the energy functional expanded at second order in the atomic displacements. The code was written having molecular applications in mind : Raman and IR spectra calculations in C60 (JCP100, p.8537, 1994) and later in models of the GFP chromophore (Chem.Phys. 287/1-2, p.33, 2003). The (non resonant) Raman cross sections are calculated by finite differences of the dielectric tensor with respect to small atomic displacements. This method is simple but slow. The Raman calculation using such as second-order response, as implemented in code ph.x, should be much faster. The calculation of Raman cross sections in phcg.x was retained for testing purposes, or for some special cases (high-symmetry molecules for instance). Note that this feature has not been tested since a long time, so it may not actually work. Note that: - the code reads a file produced by pw.x with Gamma point only and Gamma-point special tricks (half of the plane waves and so on) - Ultrasoft PP's are not implemented - the symmetry is used in a different way wrt all other PWscf codes: only inequivalent atoms are displaced. This has an historical reason: C60 has just 3 inequivalent atoms when put into in a cubic cell with standard orientation (the isolated molecule has 1 inequivalent atom) - the code saves partial and final results in files "restart_e" and "restartph". Specify "recover=.true." in the input data in order to restart from saved data. Input: title (a string of characters) &inputph [variable1=value1, variable2=value2,...] / displacement patterns (optional, see below) Input variables as in the phonon code: outdir prefix fildyn epsil trans recover tr2_ph Note that Conjugate-Gradient algorithm stops when || A\delta\psi - B || < tr2_ph, where A and B define the DFT functional expanded at second order: E^{(2)} = (1/2) (\delta\psi A \delta\psi) - B\delta\psi Variables specific to this code: asr use Acoustic Sum Rule to reduce by 3 the number of phonon calculations to be performed (used only if trans=.true.) nmodes use the specified displacement patterns, provided after the namelist as nmodes vectors, each with 3*nat components (nat=number of atoms); nmodes < 3*nat is allowed (I think). If not set, uses all 3*nat displacement patterns (one atom at the time, along x, or y, or z) Raman-specific variables for this code: raman perform a calculation of Raman cross sections by finite differences deltatau finite difference (a.u.): typically a small but not too small amount, something like 0.01 a.u, or so nderiv type of finite derivative formula: nderiv=2 is a simple two-point formula (two calculations per displacement) [ f (-deltatau) + f(+deltatau) - 2 f(0) ] / 2/ deltatau^2 nderiv=4 is a four-point formula (4 calculations/displacement) first, last calculate raman intensities only for phonon modes from the "first" to the "last" (in increasing order of energy, as produced by the code after diagonalization of the dynamical matrix), using these phonon modes as displacement patterns. Requires nderiv*(last-first+1) calculations of the dielectric tensor. If not set, first calculate all derivatives of the dielectric tensor wrt atomic displacements (nderiv*3*nat calculations); then, Raman intensities for all phonon modes. PHonon/D3/0000755000700200004540000000000012053440276011527 5ustar marsamoscmPHonon/D3/stop_d3.f900000644000700200004540000000341312053145632013421 0ustar marsamoscm! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- SUBROUTINE stop_d3 (flag) !----------------------------------------------------------------------- ! ! This routine closes all files before stopping ! flag is no longer used ! USE pwcom USE phcom USE d3com USE control_flags, ONLY : twfcollect USE io_files, ONLY : iunigk USE mp_global, ONLY : me_pool, root_pool, mp_global_end IMPLICIT NONE LOGICAL :: flag IF (twfcollect ) THEN CLOSE (unit = iuwfc, status = 'delete') ELSE CLOSE (unit = iuwfc, status = 'keep') END IF CLOSE (unit = iubar, status = 'keep') CLOSE (unit = iudwf, status = 'keep') IF ( me_pool == root_pool ) THEN ! CLOSE (unit = iudrho, status = 'keep') IF (.NOT.lgamma) CLOSE (unit = iud0rho, status = 'keep') IF(nlcc_any) THEN CLOSE (unit = iudrho+1000, status = 'keep') IF (.NOT.lgamma) CLOSE (unit = iud0rho+1000, status = 'keep') ENDIF ! END IF CLOSE (unit = iunigk, status = 'delete') IF (.NOT.lgamma) THEN CLOSE (unit = iud0qwf, status = 'keep') CLOSE (unit = iudqwf, status = 'keep') ENDIF CLOSE (unit = iupdqvp, status = 'keep') IF (.NOT.lgamma) CLOSE (unit = iupd0vp, status = 'keep') IF (degauss.NE.0.d0) THEN CLOSE (unit = iudpdvp_1, status = 'keep') IF (.NOT.lgamma) THEN CLOSE (unit = iudpdvp_2, status = 'keep') CLOSE (unit = iudpdvp_3, status = 'keep') ENDIF ENDIF CALL print_clock_d3 CALL mp_global_end () STOP RETURN END SUBROUTINE stop_d3 PHonon/D3/psymd0rho.f900000644000700200004540000000330112053145632013767 0ustar marsamoscm! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine psymd0rho (nper, irr, dvtosym) !----------------------------------------------------------------------- ! p-symmetrize the charge density. ! #ifdef __MPI USE kinds, ONLY : DP USE ions_base, ONLY : nat USE symm_base, ONLY : s, ftau USE pwcom USE phcom USE d3com USE mp_global, ONLY : me_pool USE fft_base, ONLY : dfftp, cgather_sym IMPLICIT NONE integer :: nper, irr ! the number of perturbations ! the representation under consideration complex (DP) :: dvtosym (dfftp%nnr, nper) ! the potential to symmetrize ! local variables integer :: i, iper, npp0 complex (DP),pointer :: ddvtosym (:,:) ! the potential to symmetrize ! if (nsymq.eq.1.and. (.not.minus_q) ) return call start_clock ('psymd0rho') allocate ( ddvtosym(dfftp%nr1x*dfftp%nr2x*dfftp%nr3x, nper)) npp0 = 0 do i = 1, me_pool npp0 = npp0 + dfftp%npp (i) enddo npp0 = npp0 * dfftp%nnp + 1 do iper = 1, nper call cgather_sym (dvtosym (:, iper), ddvtosym (:, iper) ) enddo call symd0rho (npertx, nper, irr, ddvtosym, s, ftau, nsymg0, irgq, tg0, & nat, dfftp%nr1, dfftp%nr2, dfftp%nr3, dfftp%nr1x, dfftp%nr2x, dfftp%nr3x) do iper = 1, nper call zcopy (dfftp%npp (me_pool+1) * dfftp%nnp, ddvtosym (npp0, iper), 1, dvtosym & (1, iper), 1) enddo deallocate(ddvtosym) call stop_clock ('psymd0rho') #endif return end subroutine psymd0rho PHonon/D3/d3_symdynph.f900000644000700200004540000001657612053145632014325 0ustar marsamoscm! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine d3_symdynph (xq, phi, s, invs, rtau, irt, irgq, nsymq, & nat, irotmq, minus_q) !----------------------------------------------------------------------- ! ! This routine receives as input an unsymmetrized dynamical ! matrix expressed on the crystal axes and imposes the symmetry ! of the small group of q. Furthermore it imposes also the symmetry ! q -> -q+G if present. ! ! USE kinds, only : DP USE constants, only : tpi implicit none ! ! The dummy variables ! integer :: nat, s (3, 3, 48), irt (48, nat), irgq (48), invs (48), & nsymq, irotmq ! input: the number of atoms ! input: the symmetry matrices ! input: the rotated of each vector ! input: the small group of q ! input: the inverse of each matrix ! input: the order of the small gro ! input: the rotation sending q -> real (DP) :: xq (3), rtau (3, 48, nat) ! input: the q point ! input: the R associated at each t logical :: minus_q ! input: true if a symmetry q->-q+G complex (DP) :: phi (3, 3, 3, nat, nat, nat) ! inp/out: the matrix to symmetrize ! ! local variables ! integer :: isymq, sna, snb, snc, irot, na, nb, nc, ipol, jpol, & lpol, kpol, mpol, npol ! counters integer, allocatable:: iflb (:,:,:) ! used to account for symmetrized elements real (DP) :: arg ! the argument of the phase complex (DP), allocatable :: phip (:,:,:,:,:,:) ! work space complex (DP) :: work (3, 3, 3), fase, faseq (48) ! the phase factor ! the phases for each symmetry ! ! We start by imposing hermiticity ! do nc = 1, nat do na = 1, nat do nb = 1, nat do kpol = 1, 3 do ipol = 1, 3 do jpol = 1, 3 phi (kpol, ipol, jpol, nc, na, nb) = 0.5d0 * & (phi (kpol, ipol, jpol, nc, na, nb) + & CONJG(phi (kpol, jpol, ipol, nc, nb, na) ) ) phi (kpol, jpol, ipol, nc, nb, na) = & CONJG(phi (kpol, ipol, jpol, nc, na, nb) ) enddo enddo enddo enddo enddo enddo ! ! If no other symmetry is present we quit here ! if ( (nsymq == 1) .and. (.not.minus_q) ) return allocate (phip( 3, 3, 3, nat, nat, nat)) ! ! Then we impose the symmetry q -> -q+G if present ! if (minus_q) then do nc = 1, nat do na = 1, nat do nb = 1, nat do mpol = 1, 3 do ipol = 1, 3 do jpol = 1, 3 work = (0.d0, 0.d0) snc = irt (irotmq, nc) sna = irt (irotmq, na) snb = irt (irotmq, nb) arg = 0.d0 do kpol = 1, 3 arg = arg + (xq (kpol) * (rtau (kpol, irotmq, na) - & rtau (kpol, irotmq, nb) ) ) enddo arg = arg * tpi fase = CMPLX(cos (arg), sin (arg) ,kind=DP) do npol = 1, 3 do kpol = 1, 3 do lpol = 1, 3 work (mpol, ipol, jpol) = work (mpol, ipol, jpol) + & fase * s (ipol, kpol, irotmq) * & s (jpol, lpol, irotmq) * & s (mpol, npol, irotmq) * & phi (npol, kpol, lpol, snc, sna, snb) enddo enddo enddo phip (mpol, ipol, jpol, nc, na, nb) = & (phi (mpol, ipol, jpol, nc, na, nb) + & CONJG(work (mpol, ipol, jpol) ) ) * 0.5d0 enddo enddo enddo enddo enddo enddo phi = phip endif deallocate (phip) ! ! Here we symmetrize with respect to the small group of q ! if (nsymq == 1) return allocate (iflb( nat, nat, nat)) do na = 1, nat do nb = 1, nat do nc = 1, nat iflb (nc, na, nb) = 0 enddo enddo enddo do nc = 1, nat do na = 1, nat do nb = 1, nat if (iflb (nc, na, nb) .eq.0) then work = (0.d0, 0.d0) do isymq = 1, nsymq irot = irgq (isymq) snc = irt (irot, nc) sna = irt (irot, na) snb = irt (irot, nb) arg = 0.d0 do ipol = 1, 3 arg = arg + (xq (ipol) * (rtau (ipol, irot, na) - & rtau (ipol, irot, nb) ) ) enddo arg = arg * tpi faseq (isymq) = CMPLX(cos (arg), sin (arg) ,kind=DP) do mpol = 1, 3 do ipol = 1, 3 do jpol = 1, 3 do npol = 1, 3 do kpol = 1, 3 do lpol = 1, 3 work (mpol, ipol, jpol) = work (mpol, ipol, jpol) + & s (ipol, kpol, irot) * & s (jpol, lpol, irot) * & s (mpol, npol, irot) * & phi (npol, kpol, lpol, snc, sna, snb) & * faseq (isymq) enddo enddo enddo enddo enddo enddo enddo do isymq = 1, nsymq irot = irgq (isymq) snc = irt (irot, nc) sna = irt (irot, na) snb = irt (irot, nb) do mpol = 1, 3 do ipol = 1, 3 do jpol = 1, 3 phi (mpol, ipol, jpol, snc, sna, snb) = (0.d0, 0.d0) do npol = 1, 3 do kpol = 1, 3 do lpol = 1, 3 phi (mpol, ipol, jpol, snc, sna, snb) = & phi (mpol, ipol, jpol, snc, sna, snb) +& s (mpol, npol, invs (irot) ) * & s (ipol, kpol, invs (irot) ) * & s (jpol, lpol, invs (irot) ) * & work (npol, kpol, lpol) * & CONJG(faseq (isymq) ) enddo enddo enddo enddo enddo enddo iflb (snc, sna, snb) = 1 enddo endif enddo enddo enddo phi = phi / DBLE(nsymq) deallocate (iflb) return end subroutine d3_symdynph PHonon/D3/bcast_d3_input.f900000644000700200004540000000270512053145632014752 0ustar marsamoscm! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine bcast_d3_input !----------------------------------------------------------------------- ! ! In this routine the first processor sends input data to all ! the other processors ! ! #ifdef __MPI use pwcom use phcom use d3com use mp, only: mp_bcast use io_files, only: prefix, tmp_dir use ions_base, only: amass use control_flags, only: iverbosity use run_info, only: title implicit none integer :: root = 0 ! ! logicals ! call mp_bcast (lgamma, root) call mp_bcast (wraux, root) call mp_bcast (recv, root) call mp_bcast (testflag,root) ! ! integers ! call mp_bcast (iverbosity, root) call mp_bcast (testint, root) call mp_bcast (q0mode_todo, root) call mp_bcast (istop, root) ! ! real*8 ! call mp_bcast (amass, root) call mp_bcast (xq, root) call mp_bcast (ethr_ph, root) call mp_bcast (testreal, root) ! ! characters ! call mp_bcast (title, root) call mp_bcast (fildyn, root) call mp_bcast (fildrho, root) call mp_bcast (fild0rho, root) call mp_bcast (tmp_dir, root) call mp_bcast (prefix, root) #endif return end subroutine bcast_d3_input PHonon/D3/d3ionq.f900000644000700200004540000004240112053145632013243 0ustar marsamoscm! ! Copyright (C) 2010 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- SUBROUTINE d3ionq (nat, ntyp, ityp, zv, tau, alat, omega, q, at, & bg, g, gg, ngm, gcutm, nmodes, u, ug0, npert_1, npert_f, q0mode, & d3dyn) !----------------------------------------------------------------------- ! ! This routine computes the contribution of the ions to the third order derivative ! of the total energy. Both the real and reciprocal space terms are included. ! ! This version of the routine is general, i.e. it can compute D3^ewald(q1,q2,q3) with ! the only condition q1+q2+q3 = 0. Notice however, that only the case q1=q, q2=-q, q3=0 ! has been extensively tested. ! ! Written in February 2010 by L.Paulatto, T.Wassmann and M.Lazzeri ! ! The exact mechanism of this subroutine is quite complicated, a LaTeX form of all ! implemented formulas is reported here for reference and future extensions. ! Note that unit-of-measure dependent factors are missing (they can be derived from the code). ! ! \begin{eqnarray*} ! atom1 & = & \{s_{1}(atom\_index),\tau_{s1}(position),Z_{s1}(charge)\} ! perturbation\_\nu_{1} & = & \{\alpha(cartensian\_direction),s_{1}(atom\_displaced)\}\end{eqnarray*} ! \begin{eqnarray*} ! D_{\nu1,\nu2,\nu3}^{3} & = & \delta_{s3,s1}Z_{s1}Z_{s2}F_{\alpha\beta\gamma}(q_{2},\tau_{s1}-\tau_{s2}) ! & + & \delta_{s1,s2}Z_{s2}Z_{s3}F_{\alpha\beta\gamma}(q_{3},\tau_{s2}-\tau_{s3}) ! & + & \delta_{s2,s3}Z_{s3}Z_{s1}F_{\alpha\beta\gamma}(q_{1},\tau_{s3}-\tau_{s1}) ! & - & \delta_{s1,s2,s3}Z_{s3}\sum_{s'}Z_{s'}F_{\alpha\beta\gamma}(0,\tau_{s3}-\tau_{s'})\end{eqnarray*} ! \begin{eqnarray*} ! F_{\alpha\beta\gamma}(q,\tau) & = & \frac{4\pi e^{2}}{\Omega}e^{i(G+q)\tau} ! \sum_{G}i(G+q)_{\alpha}(G+q)_{\beta}(G+q)_{\gamma}\frac{e^{-(G+q)^{2}/4\eta^{2}}}{(G+q)^{2}} ! & & -e^{2}\sum_{R}e^{iqR}\left.\frac{d^{3}f}{dx_{\alpha}dx_{\beta}dx_{\gamma}}\right|_{x=|\tau-R|}\end{eqnarray*} ! \begin{eqnarray*} ! \frac{d^{3}f(x)}{dx_{\alpha}dx_{\beta}dx_{\gamma}} & = & ! (\delta_{\alpha\beta}x_{\gamma}+\delta_{\alpha\gamma}x_{\beta}+\delta_{\beta\gamma}x_{\alpha})f_{1}(x) ! & & +x_{\alpha}x_{\beta}x_{\gamma}f_{3}(x)\end{eqnarray*} ! \begin{eqnarray*} ! f_{1}(x) &=& \frac{3erfc(\eta x)+a(\eta x)(3+2x^{2}\eta^{2})}{x^{5}} ! f_{3}(x) &=& -\frac{15erfc(\eta x)+a(\eta x)(15+10\eta^{2}x^{2}+4\eta^{4}x^{4})}{x^{7}} ! a(\xi) &=& \frac{2\xi}{\sqrt{\pi}}e^{-\xi^{2}} ! \end{eqnarray*} ! USE kinds, ONLY : DP USE io_global, ONLY : stdout USE constants, ONLY : e2, tpi, fpi, eps16, eps8 USE mp_global, ONLY : inter_pool_comm, intra_pool_comm USE mp, ONLY : mp_sum ! IMPLICIT NONE ! ! I/O variables INTEGER,INTENT(IN) :: nat, & ! number of atoms ntyp, & ! number of types of atoms ngm, & ! number of G vectors ityp (nat), & ! type of each atom nmodes, & ! number of modes npert_1, & ! only compute perturbations ... npert_f ! ... npert_1 < n < npert_f REAL (DP),INTENT(IN) :: tau (3, nat), & ! positions of the atoms g (3, ngm), & ! coordinates of g vectors gg (ngm), & ! modulus of g vectors zv (ntyp), & ! charge of each type at (3, 3), & ! direct lattice vectors bg (3, 3), & ! reciprocal lattice vectors omega, & ! volume of the unit cell alat, & ! length scale gcutm, & ! cut-off of g vectors q (3) ! q vector of perturbation -> D3(q,-q,0) COMPLEX (DP), INTENT(IN) :: u (3*nat, nmodes), & ! pattern of the modes ug0 (3*nat, nmodes) ! pattern of the modes (q=0) COMPLEX (DP), INTENT(INOUT) :: d3dyn (3*nat, nmodes, 3*nat) ! derivative of the dyn. matrix LOGICAL, INTENT(IN) :: q0mode (300) ! if .true. this mode is to be computed ! Actually: all the modes between npert_1 and npert_f are always computed, ! but only the ones in q0mode are added to the dynamical matrix ! ! Local variables ! REAL(DP) :: q1(3),q2(3),q3(3) ! three q-vectors of the perturbations ! these will become INPUT parameters in future versions, ! at the moment it is always q1=q, q2=-q, q3=0 REAL(DP),PARAMETER :: gamma(3) = (/ 0._dp, 0._dp, 0._dp /) INTEGER :: nu_1, nu_2, nu_3, & ! perturbation indexes a_1, a_2, a_3, & ! xyz indexes na_1, na_2, na_3, na_p,& ! atom indexes nc_3cart,na_1cart,nb_2cart! additional indexes for changing to irrep. basis REAL(DP):: alpha, eta, & ! dumping factor of ewald sum, eta=sqrt(alpha) upperbound, charge, &! total charge in the cell dtau(3) ! aux: tau_s1 - tau_s2 INTEGER :: abc(3) ! aux: {\alpha,\beta,\gamma} REAL (DP), EXTERNAL :: qe_erfc COMPLEX (DP), ALLOCATABLE :: d3dion (:,:,:), d3dy2 (:,:,:) ! workspace COMPLEX (DP) :: work ! more workspace ! ! Undefine the following macros to esclude one of the terms #define _D3_EWALD_G_SPACE #define _D3_EWALD_REAL_SPACE ! ! Temporary solution: this choice of q1,q2 and q3 reproduces the ! results of the previous code, minus a bug q1 = 0._dp q2 = q ! GOOD FOR G-SPACE q3 = -q ! This alternative choice of q1,q2 and q3 reproduces the "wrong" value of the ! real-space term in the old code (only substantial for alpha < 1.0) !q1 = q !q2 = -q ! GOOD FOR R-SPACE !q3 = 0._dp ! charge = SUM(zv(ityp(1:nat))) ! ! choose alpha in order to have convergence in the sum over G ! upperbound is an estimate of the error in the sum over G ! (empirical trust!) ! upperbound = 1._dp alpha = 2.9_dp DO WHILE(upperbound > 1.e-9_dp) alpha = alpha - 0.1d0 IF (alpha <= 0._dp) CALL errore ('d3ion', 'optimal alpha not found', 1) upperbound = 2 * charge**2 * SQRT(2 * alpha / tpi) & * qe_erfc( SQRT((tpi/alat)**2 * gcutm / 4 / alpha) ) ENDDO ! eta = SQRT(alpha) WRITE( stdout, '(/5x,"Alpha used in Ewald sum = ",f6.2)') alpha ! ALLOCATE (d3dion( 3 * nat, nmodes, 3 * nat)) d3dion (:,:,:) = (0.d0, 0.d0) ! DO na_1 = 1,nat loop_a : & DO a_1 = 1,3 nu_1 = a_1 + (na_1-1)*3 ! ! Inefficient but simple way to do only a subset of the perturbations ! (note: when nu_1 > npert_f BREAK would work as well) IF (nu_1 < npert_1 .or. nu_1 > npert_f) THEN CYCLE loop_a ENDIF ! DO na_2 = 1,nat DO a_2 = 1,3 nu_2 = a_2 + (na_2-1)*3 ! DO na_3 = 1,nat DO a_3 = 1,3 nu_3 = a_3 + (na_3-1)*3 ! ! abc (read alpha-beta-gamma) is a list of the polarization ! for the three modes involved abc = (/ a_1,a_2,a_3 /) ! ! delta_s1,s3 IF (na_1==na_3) THEN dtau = tau(:,na_2) - tau(:,na_1) ! tau_s2 - tau_s1 work = zv(ityp(na_1)) * zv(ityp(na_2)) & ! z_s1 * z_s2 * F_abc(q2,dtau,abc,eta) ! d3dion(nu_1, nu_2, nu_3) = d3dion(nu_1, nu_2, nu_3) & + work ENDIF ! ! delta_s1,s2 IF (na_1==na_2) THEN dtau = tau(:,na_3) - tau(:,na_2) ! tau_s3 - tau_s2 work = zv(ityp(na_2)) * zv(ityp(na_3)) & ! z_s2 * z_s3 * F_abc(q3,dtau,abc,eta) ! d3dion(nu_1, nu_2, nu_3) = d3dion(nu_1, nu_2, nu_3) & + work ENDIF ! ! delta_s2,s3 IF (na_2==na_3) THEN dtau = tau(:,na_1) - tau(:,na_3) ! tau_s1 - tau_s3 work = zv(ityp(na_3)) * zv(ityp(na_1)) & ! z_s3 * z_s1 * F_abc(q1,dtau,abc,eta) ! d3dion(nu_1, nu_2, nu_3) = d3dion(nu_1, nu_2, nu_3) & + work ENDIF ! ! delta_s1,s3,s3 IF (na_1==na_2.and.na_2==na_3) THEN DO na_p = 1,nat dtau = tau(:,na_3) - tau(:,na_p) ! tau_s3 - tau_sp work = zv(ityp(na_3)) * zv(ityp(na_p)) & ! z_s3 * z_sp * F_abc(gamma,dtau,abc,eta) ! d3dion(nu_1, nu_2, nu_3) = d3dion(nu_1, nu_2, nu_3) & + work ENDDO ENDIF ! ENDDO !a_3 ENDDO !na_3 ! ENDDO !a_2 ENDDO !na_2 ! ENDDO loop_a !a_1 ENDDO !na_1 ! #ifdef __MPI ! in the parallel case, recollect the modes CALL mp_sum( d3dion, intra_pool_comm ) CALL mp_sum( d3dion, inter_pool_comm ) #endif ! ! The dynamical matrix was computed in cartesian axis, now it is ! put on the basis of the modes; d3dy2 used as working array ! ALLOCATE(d3dy2( 3*nat, nmodes, 3*nat)) d3dy2 (:,:,:) = (0.d0, 0.d0) DO nu_3 = npert_1, npert_f ! IF (q0mode (nu_3) ) THEN ! DO nu_1 = 1, 3 * nat DO nu_2 = 1, 3 * nat ! work = (0.d0, 0.d0) ! DO nc_3cart = 1, 3 * nat DO na_1cart = 1, 3 * nat DO nb_2cart = 1, 3 * nat work = work + ug0 (nc_3cart, nu_3) & * CONJG(u (na_1cart, nu_1) ) & * d3dion (nc_3cart, na_1cart, nb_2cart) & * u (nb_2cart, nu_2) ENDDO ENDDO ENDDO ! d3dy2 (nu_3, nu_1, nu_2) = work ! ENDDO ENDDO ! ENDIF ! ENDDO ! #ifdef __MPI CALL mp_sum ( d3dy2, inter_pool_comm ) #endif ! ! For debugging purposes (to be removed), the Ewald contribution ! can be dumped to file (uncomment the lines that apply). ! 1. using internal debugging subroutine ! CALL writed3dyn_5(d3dy2,'d3qewald',-1) ! 2. using iotk ! CALL iotk_write_dat(1077, 'd3ionq', d3dy2) ! 3. by hand, the old way ! open(unit=1077, file='d3ionq-n.xml', action='write', status='unknown') ! do a_1 = 1,3*nat ! do a_2 = 1,3*nat ! do a_3 = 1,3*nat ! write(1077, '(3i4,2f32.16)') a_1, a_2, a_3, d3dy2(a_1,a_2,a_3) ! enddo ! enddo ! enddo ! close(1077) ! ! Add the Ewald term to the rest of D3 matrix d3dyn = d3dyn+d3dy2 ! DEALLOCATE (d3dion, d3dy2) ! RETURN !----------------------------------------------------------------------- CONTAINS !------------------------------------------------------------------- ! ! dumping factor of Ewald sum ! 2/sqrt(pi) eta*x exp(-eta**2 x**2) !----------------------------------------------------------------------- FUNCTION a_fct(xeta) !------------------------------------------------------------------- USE constants, ONLY : sqrtpm1 ! 1/sqrt(pi) IMPLICIT NONE REAL(DP) :: a_fct REAL(DP),INTENT(IN) :: xeta a_fct = 2*sqrtpm1*xeta*exp(-(xeta)**2) ! note: 2*sqrtpm1 == 2/sqrt(pi) == sqrt (8.d0 / tpi) <- from old code END FUNCTION ! ! Used by d3f_abc, it's (related to) the second derivative of erfc function ! f1 !----------------------------------------------------------------------- FUNCTION d2f_fct(xx, eta) !------------------------------------------------------------------- IMPLICIT NONE REAL(DP) :: d2f_fct REAL(DP),INTENT(IN) :: xx, eta REAL(DP) :: xeta REAL(DP), EXTERNAL :: qe_erfc xeta = xx*eta ! d2f_fct = 3._dp*qe_erfc(xeta) + a_fct(xeta)*(3._dp + 2*(xeta**2)) d2f_fct = d2f_fct/xx**5 END FUNCTION ! ! Used by d3f_abc, it's (related to) the third derivative of erfc function ! f3 !----------------------------------------------------------------------- FUNCTION d3f_fct(xx, eta) !------------------------------------------------------------------- IMPLICIT NONE REAL(DP) :: d3f_fct REAL(DP),INTENT(IN) :: xx, eta REAL(DP) :: xeta, xeta2 REAL(DP), EXTERNAL :: qe_erfc xeta = xx*eta xeta2 = xeta**2 d3f_fct = 15._dp*qe_erfc(xeta) & + a_fct(xeta)*(15._dp + 10._dp*xeta2 + 4*(xeta2**2)) d3f_fct = -d3f_fct/xx**7 END FUNCTION ! ! Used for real-space term ! d3f(x)/dx_a dx_b dx_c !----------------------------------------------------------------------- FUNCTION d3f_abc(x, xx, abc, eta) !------------------------------------------------------------------- IMPLICIT NONE REAL(DP) :: d3f_abc REAL(DP),INTENT(IN) :: x(3), xx, eta INTEGER,INTENT(IN) :: abc(3) ! REAL(DP) :: delta3 ! delta_{a,b} x_c + delta_{a,c} x_b + delta_{b,c} x_a REAL(DP) :: xa_xb_xc ! x_a * x_b * x_c ! d3f_abc=0._dp ! ! delta3 = 0._dp IF(abc(1)==abc(2)) delta3 = delta3 + x(abc(3)) IF(abc(2)==abc(3)) delta3 = delta3 + x(abc(1)) IF(abc(3)==abc(1)) delta3 = delta3 + x(abc(2)) delta3 = delta3*alat ! IF( ABS(delta3) > eps16) THEN d3f_abc = d3f_abc + delta3*d2f_fct(xx, eta) ENDIF ! ! xa_xb_xc = x(abc(1))*x(abc(2))*x(abc(3))*alat**3 ! IF( ABS(xa_xb_xc) > eps16) THEN d3f_abc = d3f_abc + xa_xb_xc*d3f_fct(xx, eta) ENDIF ! END FUNCTION ! ! !----------------------------------------------------------------------- FUNCTION F_abc(q,tau,abc,eta) !------------------------------------------------------------------- USE constants, ONLY : tpi, fpi, e2, eps8 USE mp_global, ONLY : nproc_image, me_image, intra_image_comm IMPLICIT NONE COMPLEX(DP) :: F_abc REAL(DP),INTENT(IN) :: q(3), tau(3), eta INTEGER, INTENT(IN) :: abc(3) COMPLEX(DP),PARAMETER :: ii = (0._dp, 1._dp), & zero = (0._dp, 0._dp), & one = (1._dp, 0._dp) ! REAL(DP) :: prefG, facq ! prefactors for G-space term REAL(DP) :: Gpq_abc REAL(DP) :: Gpq_tau INTEGER :: ng ! INTEGER,PARAMETER :: mxr = 100 ! max number of neighbours REAL(DP) :: r (3,mxr), r2 (mxr) ! shells of neighbours (r and r**2) REAL(DP) :: rr ! sqrt(r2)*alat REAL(DP) :: rmax ! radius containg the shells of ngbrs INTEGER :: nrm, nr ! number of neighbours in teh shell, and their index INTEGER :: nr_s, nr_e, mykey ! used to parallelize r-space sum COMPLEX(DP) :: facr REAL(DP) :: qdr ! q*g REAL(DP) :: gtq2 ! (g+q)**2 (atomic units) ! ! First part: the reciprocal space term ! F_abc = zero prefG = fpi * e2 * (tpi/alat)**3 / omega ! #ifdef _D3_EWALD_G_SPACE ! sum_on_G : & DO ng = 1, ngm ! Gpq_abc = ( g(abc(1), ng) + q(abc(1)) ) & * ( g(abc(2), ng) + q(abc(2)) ) & * ( g(abc(3), ng) + q(abc(3)) ) ! ! Skip null terms IF (ABS(Gpq_abc) < eps8) & CYCLE sum_on_G ! gtq2 = ( (g(1, ng) + q(1)) **2 & + (g(2, ng) + q(2)) **2 & + (g(3, ng) + q(3)) **2 ) * (tpi/alat) **2 ! facq = Gpq_abc * prefG * EXP( - gtq2 / eta**2 / 4._dp) / gtq2 ! Gpq_tau = tpi *( ( g(1, ng) + q(1) ) * tau(1) & + ( g(2, ng) + q(2) ) * tau(2) & + ( g(3, ng) + q(3) ) * tau(3) ) ! F_abc = F_abc - ii*facq* EXP(ii*Gpq_tau) ! ENDDO sum_on_G ! #endif ! print*, " nrm",nrm #ifdef _D3_EWALD_REAL_SPACE ! ! Second part: the real space term ! rmax = 5.d0 / eta / alat CALL rgen (tau, rmax, mxr, at, bg, r, r2, nrm) ! note: r = R - tau : R is a real-space cell vector ! ! In some cases the real-space term does not include any term IF( nrm>0 ) THEN ! ! Parallelize the real space sum, it will hardly give any performance ! improvement, but cannot hurt (alternatively this term must be computed ! by one processor only, i.e. ionode) CALL block_distribute( nrm, me_image, nproc_image, nr_s, nr_e, mykey ) ! sum_on_R : & DO nr = nr_s, nr_e rr = SQRT(r2(nr)) * alat qdr = tpi * ( q (1) * (r(1, nr) + tau (1)) & + q (2) * (r(2, nr) + tau (2)) & + q (3) * (r(3, nr) + tau (3)) ) ! IF (ABS(qdr) < eps16) THEN facr = - e2*one ELSE facr = - e2*EXP(ii*qdr) !CMPLX(cos(qdr), sin(qdr), kind=dp) ENDIF ! F_abc = F_abc + facr*d3f_abc(r(1:3,nr),rr,abc,eta) ! ENDDO sum_on_R ! ENDIF ! #endif ! RETURN ! END FUNCTION F_abc END SUBROUTINE d3ionq PHonon/D3/dpsidpsidv.f900000644000700200004540000002107312053145632014221 0ustar marsamoscm! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine dpsidpsidv !----------------------------------------------------------------------- ! USE ions_base, ONLY : nat USE kinds, only : DP USE mp_global, ONLY : inter_pool_comm, intra_pool_comm USE mp, ONLY : mp_sum use pwcom use phcom use d3com implicit none integer :: ik, ikk, ikq, ibnd, jbnd, nu_i, nu_j, nu_z, nrec real (DP) :: wgauss, wga (nbnd), wgq (nbnd), w0gauss, w0g (nbnd), & deltae, wg1, wg2, wwg complex (DP) :: wrk, wrk0, zdotc complex (DP), allocatable :: dqpsi (:,:), ps1_ij (:,:), ps1_ji (:,:),& ps3_ij (:,:), ps2_ji (:,:), d3dyn1 (:,:,:), d3dyn2 (:,:,:),& d3dyn3 (:,:,:) allocate (dqpsi( npwx, nbnd)) if (degauss /= 0.d0) then allocate (ps1_ij( nbnd, nbnd)) allocate (ps1_ji( nbnd, nbnd)) allocate (ps3_ij( nbnd, nbnd)) allocate (ps2_ji( nbnd, nbnd)) endif allocate (d3dyn1( 3 * nat, 3 * nat, 3 * nat)) if (.not.allmodes) then allocate (d3dyn2( 3 * nat, 3 * nat, 3 * nat)) allocate (d3dyn3( 3 * nat, 3 * nat, 3 * nat)) endif d3dyn1 (:,:,:) = (0.d0, 0.d0) if (.not.allmodes) then d3dyn2 (:,:,:) = (0.d0, 0.d0) d3dyn3 (:,:,:) = (0.d0, 0.d0) endif do ik = 1, nksq if (lgamma) then ikk = ik ikq = ik else ikk = 2 * ik - 1 ikq = 2 * ik endif if (degauss /= 0.d0) then do ibnd = 1, nbnd wga (ibnd) = wgauss ( (ef - et (ibnd, ikk) ) / degauss, ngauss) wgq (ibnd) = wgauss ( (ef - et (ibnd, ikq) ) / degauss, ngauss) w0g (ibnd) = w0gauss ( (ef - et (ibnd, ikk) ) / degauss, & ngauss) / degauss enddo endif do nu_i = 1, 3 * nat nrec = (nu_i - 1) * nksq + ik call davcio (dpsi, lrdwf, iudqwf, nrec, - 1) do nu_j = 1, 3 * nat nrec = (nu_j - 1) * nksq + ik call davcio (dqpsi, lrdwf, iudqwf, nrec, - 1) if (degauss /= 0.d0) then nrec = nu_i + (nu_j - 1) * 3 * nat + (ik - 1) * 9 * nat * nat call davcio (ps1_ij, lrdpdvp, iudpdvp_1, nrec, - 1) nrec = nu_j + (nu_i - 1) * 3 * nat + (ik - 1) * 9 * nat * nat call davcio (ps1_ji, lrdpdvp, iudpdvp_1, nrec, - 1) endif do nu_z = 1, 3 * nat if (q0mode (nu_z) ) then nrec = nu_z + (ik - 1) * 3 * nat call davcio (psidqvpsi, lrpdqvp, iupd0vp, nrec, - 1) wrk0 = CMPLX(0.d0, 0.d0,kind=DP) wrk = CMPLX(0.d0, 0.d0,kind=DP) do ibnd = 1, nbnd do jbnd = 1, nbnd if (degauss /= 0.d0) then deltae = et (ibnd, ikk) - et (jbnd, ikk) if (abs (deltae) > 1.0d-5) then wg1 = wga (ibnd) / deltae wg2 = wga (jbnd) / deltae wrk0 = wrk0 + psidqvpsi (jbnd, ibnd) * & (wg1 * ps1_ij (ibnd, jbnd) - & wg2 * CONJG(ps1_ji (jbnd, ibnd) ) ) else wg1 = wga (ibnd) wwg = w0g (ibnd) wrk0 = wrk0 - psidqvpsi (jbnd, ibnd) * wwg * & ps1_ij (ibnd, jbnd) wrk = wrk - psidqvpsi (jbnd, ibnd) * wg1 * zdotc & (npwq, dpsi (1, ibnd), 1, dqpsi (1, jbnd), 1) endif else wrk = wrk - psidqvpsi (jbnd, ibnd) * zdotc & (npwq, dpsi (1, ibnd), 1, dqpsi (1, jbnd), 1) endif enddo enddo #ifdef __MPI call mp_sum( wrk, intra_pool_comm ) #endif wrk = wrk + wrk0 wrk = 2.d0 * wk (ikk) * wrk d3dyn1 (nu_z, nu_i, nu_j) = d3dyn1 (nu_z, nu_i, nu_j) + wrk endif enddo enddo enddo if (.not.allmodes) then do nu_j = 1, 3 * nat nrec = (nu_j - 1) * nksq + ik call davcio (dqpsi, lrdwf, iudqwf, nrec, - 1) do nu_i = 1, 3 * nat if (q0mode (nu_i) ) then nrec = (nu_i - 1) * nksq + ik call davcio (dpsi, lrdwf, iud0qwf, nrec, - 1) if (degauss /= 0.d0) then nrec = nu_i + (nu_j - 1) * 3 * nat + (ik - 1) * 9 * nat * & nat call davcio (ps3_ij, lrdpdvp, iudpdvp_3, nrec, - 1) nrec = nu_j + (nu_i - 1) * 3 * nat + (ik - 1) * 9 * nat * & nat call davcio (ps2_ji, lrdpdvp, iudpdvp_2, nrec, - 1) endif do nu_z = 1, 3 * nat nrec = nu_z + (ik - 1) * 3 * nat call davcio (psidqvpsi, lrpdqvp, iupdqvp, nrec, - 1) wrk0 = CMPLX(0.d0, 0.d0,kind=DP) wrk = CMPLX(0.d0, 0.d0,kind=DP) do ibnd = 1, nbnd do jbnd = 1, nbnd if (degauss /= 0.d0) then deltae = et (ibnd, ikk) - et (jbnd, ikq) if (abs (deltae) > 1.0d-5) then wg1 = wga (ibnd) / deltae wg2 = wgq (jbnd) / deltae wrk0 = wrk0 + psidqvpsi (jbnd, ibnd) * & (wg1 * ps2_ji (ibnd, jbnd) - & wg2 * CONJG(ps3_ij (jbnd, ibnd) ) ) else wg1 = wga (ibnd) wwg = w0g (ibnd) wrk0 = wrk0 - psidqvpsi (jbnd, ibnd) * wwg * & ps2_ji (ibnd, jbnd) wrk = wrk - psidqvpsi (jbnd, ibnd) * wg1 * & zdotc (npwq, dqpsi (1, ibnd), 1, & dpsi (1, jbnd), 1) endif else wrk = wrk - psidqvpsi (jbnd, ibnd) * zdotc & (npwq, dqpsi (1, ibnd), 1, dpsi (1, jbnd), 1) endif enddo enddo #ifdef __MPI call mp_sum( wrk, intra_pool_comm ) #endif wrk = wrk + wrk0 wrk = 2.d0 * wk (ikk) * wrk d3dyn2 (nu_i, nu_j, nu_z) = d3dyn2 (nu_i, nu_j, nu_z) & + wrk d3dyn3 (nu_i, nu_z, nu_j) = d3dyn3 (nu_i, nu_z, nu_j) & + CONJG(wrk) enddo endif enddo enddo endif enddo #ifdef __MPI call mp_sum( d3dyn1, inter_pool_comm ) if (.not.allmodes) then call mp_sum( d3dyn2, inter_pool_comm ) call mp_sum( d3dyn3, inter_pool_comm ) endif #endif do nu_i = 1, 3 * nat do nu_j = 1, 3 * nat do nu_z = 1, 3 * nat if (allmodes) then d3dyn (nu_i, nu_j, nu_z) = d3dyn (nu_i, nu_j, nu_z) + & d3dyn1 (nu_i, nu_j, nu_z) + d3dyn1 (nu_j, nu_z, nu_i) + & d3dyn1 (nu_z, nu_i, nu_j) d3dyn_aux6 (nu_i, nu_j, nu_z) = d3dyn_aux6 (nu_i, nu_j, nu_z) & + d3dyn1 (nu_i, nu_j, nu_z) + d3dyn1 (nu_j, nu_z, nu_i) & + d3dyn1 (nu_z, nu_i, nu_j) else d3dyn (nu_i, nu_j, nu_z) = d3dyn (nu_i, nu_j, nu_z) + & d3dyn1 (nu_i, nu_j, nu_z) + d3dyn2 (nu_i, nu_j, nu_z) + & d3dyn3 (nu_i, nu_j, nu_z) d3dyn_aux6 (nu_i, nu_j, nu_z) = d3dyn_aux6 (nu_i, nu_j, nu_z) & + d3dyn1 (nu_i, nu_j, nu_z) + d3dyn2 (nu_i, nu_j, nu_z) & + d3dyn3 (nu_i, nu_j, nu_z) endif enddo enddo enddo deallocate (dqpsi) if (degauss /= 0.d0) then deallocate (ps1_ij) deallocate (ps1_ji) deallocate (ps3_ij) deallocate (ps2_ji) endif deallocate (d3dyn1) if (.not.allmodes) then deallocate (d3dyn2) deallocate (d3dyn3) endif return end subroutine dpsidpsidv PHonon/D3/set_efsh.f900000644000700200004540000000525112053145632013650 0ustar marsamoscm! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine set_efsh (drhoscf, imode0, irr, npe) !----------------------------------------------------------------------- ! This routine calculates the FermiEnergy shift ! and stores it in the variable ef_sh ! USE kinds, only : DP USE io_global, ONLY : stdout USE fft_base, ONLY : dfftp USE fft_interfaces, ONLY : fwfft use pwcom use phcom use d3com USE mp_global, ONLY : inter_pool_comm, intra_pool_comm USE mp, ONLY : mp_sum implicit none integer :: npe, imode0, irr ! input: the number of perturbation ! input: the position of the current mode ! input: index of the current irr. rep. complex (DP) :: drhoscf (dfftp%nnr, npe) ! input: variation of the charge density integer :: ipert, ik, ikk, ibnd ! counters complex (DP) :: delta_n, def (npertx) ! the change in electron number ! the change of the Fermi energy for each perturbation real (DP) :: weight, wdelta ! kpoint weight ! delta function weight real (DP), save :: dos_ef ! density of states at Ef real (DP), external :: w0gauss logical, save :: first = .true. ! Used for initialization ! ! first call: calculates density of states at Ef ! if (first) then first = .false. dos_ef = 0.d0 do ik = 1, nksq if (lgamma) then ikk = ik else ikk = 2 * ik - 1 endif weight = wk (ikk) do ibnd = 1, nbnd wdelta = w0gauss ( (ef - et (ibnd, ikk) ) / degauss, ngauss) & / degauss dos_ef = dos_ef + weight * wdelta enddo enddo #ifdef __MPI call mp_sum( dos_ef, inter_pool_comm ) #endif endif ! ! determines Fermi energy shift (such that each pertubation is neutral) ! WRITE( stdout, * ) do ipert = 1, npe CALL fwfft ('Dense', drhoscf (:, ipert), dfftp) #ifdef __MPI delta_n = (0.d0, 0.d0) if (gg (1) < 1.0d-8) delta_n = omega * drhoscf (nl (1), ipert) call mp_sum ( delta_n, intra_pool_comm ) #else delta_n = omega * drhoscf (nl (1), ipert) #endif def (ipert) = - delta_n / dos_ef enddo ! ! symmetrizes the Fermi energy shift ! call sym_def1 (def, irr) do ipert = 1, npe ef_sh (imode0 + ipert) = DBLE (def (ipert) ) enddo WRITE( stdout, '(5x,"Pert. #",i3,": Fermi energy shift (Ry) =", & & 2f10.4)') (ipert, def (ipert) , ipert = 1, npe) return end subroutine set_efsh PHonon/D3/write_d3dyn.f900000644000700200004540000000306312053145632014302 0ustar marsamoscm! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine write_d3dyn (xq, phi, nat, iudyn, wrmode) !----------------------------------------------------------------------- ! USE kinds, only : DP implicit none ! ! input variables ! integer :: iudyn, nat ! unit number ! number of atom in the unit cell complex (DP) :: phi (3, 3, 3, nat, nat, nat) ! derivative of the dynamical matrix real (DP) :: xq (3) ! the q vector logical :: wrmode (3 * nat) ! if .true. this mode is to be written ! ! local variables ! integer :: na, nb, nc, icar, jcar, kcar, i ! counters on atoms ! cartesian coordinate counters ! generic counter write (iudyn, 9000) (xq (icar), icar = 1, 3) do i = 1, 3 * nat if (wrmode (i) ) then write (iudyn, '(/,12x,"modo:",i5,/)') i nc = (i - 1) / 3 + 1 kcar = i - 3 * (nc - 1) do na = 1, nat do nb = 1, nat write (iudyn, '(2i3)') na, nb do icar = 1, 3 write (iudyn, '(3e24.12)') (phi (kcar, icar, jcar, nc, na, nb) & , jcar = 1, 3) enddo enddo enddo endif enddo return 9000 format(/,5x,'Third derivative in cartesian axes', & & //,5x,'q = ( ',3f14.9,' ) ',/) end subroutine write_d3dyn PHonon/D3/symd0rho.f900000644000700200004540000000522112053145632013612 0ustar marsamoscm! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !--------------------------------------------------------------------- subroutine symd0rho (npertx, nper, irr, d0rho, s, ftau, nsymq, & irgq, t, nat, nr1, nr2, nr3, nr1x, nr2x, nr3x) !--------------------------------------------------------------------- ! symmetrizes q=0 drho ! ! USE kinds, only : DP implicit none integer :: nper, irr, s (3, 3, 48), ftau (3, 48), nsymq, irgq (48) & , nat, nr1, nr2, nr3, nr1x, nr2x, nr3x, npertx ! nper: the number of perturbations ! irr: the representation under consideration complex (DP) :: d0rho (nr1x, nr2x, nr3x, nper), & t (npertx, npertx, 48, 3 * nat) ! charge variation to symmetrize integer :: ri, rj, rk, i, j, k, ipert, jpert, isym, irot ! ri, rj, rk: rotated points ! counters complex (DP), allocatable :: aux1 (:,:,:,:) ! the symmetrized charge call start_clock ('symd0rho') do k = 1, nr3 do j = 1, nr2 do i = 1, nr1 do ipert = 1, nper d0rho (i, j, k, ipert) = DBLE (d0rho (i, j, k, ipert) ) enddo enddo enddo enddo if (nsymq == 1) return allocate (aux1( nr1x, nr2x, nr3x, nper)) ! ! Here we symmetrize with respect to the group ! aux1 (:,:,:,:) = (0.d0, 0.d0) do k = 1, nr3 do j = 1, nr2 do i = 1, nr1 do isym = 1, nsymq irot = irgq (isym) ri = s (1, 1, irot) * (i - 1) + s (2, 1, irot) * (j - 1) + & s (3, 1, irot) * (k - 1) - ftau (1, irot) ri = mod (ri, nr1) + 1 if (ri < 1) ri = ri + nr1 rj = s (1, 2, irot) * (i - 1) + s (2, 2, irot) * (j - 1) + & s (3, 2, irot) * (k - 1) - ftau (2, irot) rj = mod (rj, nr2) + 1 if (rj < 1) rj = rj + nr2 rk = s (1, 3, irot) * (i - 1) + s (2, 3, irot) * (j - 1) + & s (3, 3, irot) * (k - 1) - ftau (3, irot) rk = mod (rk, nr3) + 1 if (rk < 1) rk = rk + nr3 do ipert = 1, nper do jpert = 1, nper aux1 (i, j, k, ipert) = aux1 (i, j, k, ipert) + & t(jpert, ipert, irot, irr) * d0rho (ri, rj, rk, jpert) enddo enddo enddo enddo enddo enddo d0rho (:,:,:,:) = aux1 (:,:,:,:) / DBLE (nsymq) deallocate (aux1) call stop_clock ('symd0rho') return end subroutine symd0rho PHonon/D3/d3dyn_cc.f900000644000700200004540000002012312053145632013531 0ustar marsamoscm! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine d3dyn_cc !----------------------------------------------------------------------- ! ! It calculates contribution due to non-linear-core-correction ! The variation of the density with respect to the perturbation must ! be corrected before calling this routine: ! while reading the variation of the density on unit iudrho and iud0rho ! it assumes it is the total density, i.e. sum of valence + core. ! USE ions_base, ONLY : nat, ityp, tau USE kinds, only : DP USE funct, only : xc USE fft_base, ONLY : dfftp USE fft_interfaces, ONLY : fwfft use pwcom use scf, only : rho, rho_core use phcom use d3com USE mp_global, ONLY : inter_pool_comm, intra_pool_comm USE mp, ONLY : mp_sum implicit none integer :: na, nta, ig, ir, i_cart, j_cart, k_cart, na_i, na_j, & na_k, nu_i, nu_j, nu_k, na_icart, nb_jcart, nc_kcart real (DP) :: rhox, arhox, ex, ec, vx, vc, arg ! the total charge in each point ! the absolute value of the charge ! local exchange energy ! local correlation energy ! local exchange potential ! local correlation potential ! argument of the phase factor complex (DP) :: exc, work, work0, work1, work2, work3 complex (DP), allocatable :: drc_exp (:,:), aux (:), d3dyn0 (:,:,:), & d3dyn1 (:,:,:), d3dyn2 (:,:,:), d3dyn3 (:,:,:), d3dyn4 (:,:,:) if (.not.nlcc_any) return allocate (aux ( dfftp%nnr)) allocate (drc_exp ( ngm, nat)) allocate (d3dyn0 ( 3 * nat, 3 * nat, 3 * nat)) allocate (d3dyn1 ( 3 * nat, 3 * nat, 3 * nat)) allocate (d3dyn2 ( 3 * nat, 3 * nat, 3 * nat)) allocate (d3dyn3 ( 3 * nat, 3 * nat, 3 * nat)) allocate (d3dyn4 ( 3 * nat, 3 * nat, 3 * nat)) d3dyn0(:,:,:) = (0.d0, 0.d0) d3dyn1(:,:,:) = (0.d0, 0.d0) d3dyn2(:,:,:) = (0.d0, 0.d0) d3dyn3(:,:,:) = (0.d0, 0.d0) drc_exp(:,:) = (0.d0, 0.d0) do na = 1, nat nta = ityp (na) do ig = 1, ngm arg = - tpi * (g (1, ig) * tau (1, na) + g (2, ig) * tau (2, na) & + g (3, ig) * tau (3, na) ) exc = CMPLX(cos (arg), sin (arg) ,kind=DP) drc_exp (ig, na) = d0rc (ig, nta) * exc enddo enddo aux(:) = (0.d0, 0.d0) do ir = 1, dfftp%nnr rhox = rho%of_r (ir, 1) + rho_core (ir) arhox = abs (rhox) if (arhox > 1.0d-30) then call xc (arhox, ex, ec, vx, vc) aux (ir) = CMPLX(e2 * (vx + vc), 0.d0,kind=DP) endif enddo CALL fwfft ('Dense', aux, dfftp) do na_i = npert_i, npert_f na = (na_i - 1) / 3 + 1 i_cart = na_i - 3 * (na - 1) do j_cart = 1, 3 na_j = j_cart + 3 * (na - 1) do k_cart = 1, 3 na_k = k_cart + 3 * (na - 1) work = (0.d0, 0.d0) do ig = 1, ngm work = work + (0.d0, 1.d0) * g (i_cart, ig) * g (j_cart, ig) & * g (k_cart, ig) * CONJG(aux (nl (ig) ) ) * drc_exp (ig, na) enddo d3dyn0 (na_i, na_j, na_k) = work * omega * tpiba2 * tpiba enddo enddo enddo #ifdef __MPI do nu_i = 1, 3 * nat call davcio_drho (aux, lrdrho, iud0rho, nu_i, - 1) enddo do nu_i = 1, npert_i - 1 call davcio_drho (aux, lrdrho, iud0rho, nu_i, - 1) enddo #endif do nu_i = npert_i, npert_f call davcio_drho (aux, lrdrho, iud0rho, nu_i, - 1) do ir = 1, dfftp%nnr aux (ir) = aux (ir) * dmuxc (ir, 1, 1) enddo CALL fwfft ('Dense', aux, dfftp) do na = 1, nat do i_cart = 1, 3 na_i = i_cart + 3 * (na - 1) do j_cart = 1, 3 na_j = j_cart + 3 * (na - 1) work = (0.d0, 0.d0) do ig = 1, ngm work = work - CONJG(aux (nl (ig) ) ) * g (i_cart, ig) * g ( & j_cart, ig) * drc_exp (ig, na) enddo d3dyn1 (nu_i, na_i, na_j) = work * tpiba2 * omega enddo enddo enddo enddo #ifdef __MPI do nu_i = npert_f + 1, 3 * nat call davcio_drho (aux, lrdrho, iud0rho, nu_i, - 1) enddo #endif drc_exp(:,:) = (0.d0, 0.d0) do na = 1, nat nta = ityp (na) do ig = 1, ngm arg = - tpi * ( (g (1, ig) + xq (1) ) * tau (1, na) + (g (2, ig) & + xq (2) ) * tau (2, na) + (g (3, ig) + xq (3) ) * tau (3, na) ) exc = CMPLX(cos (arg), sin (arg) ,kind=DP) drc_exp (ig, na) = drc (ig, nta) * exc enddo enddo #ifdef __MPI do nu_i = 1, 3 * nat call davcio_drho (aux, lrdrho, iudrho, nu_i, - 1) enddo do nu_i = 1, npert_i - 1 call davcio_drho (aux, lrdrho, iudrho, nu_i, - 1) enddo #endif do nu_i = npert_i, npert_f call davcio_drho (aux, lrdrho, iudrho, nu_i, - 1) do ir = 1, dfftp%nnr aux (ir) = aux (ir) * dmuxc (ir, 1, 1) enddo CALL fwfft ('Dense', aux, dfftp) do na = 1, nat do i_cart = 1, 3 na_i = i_cart + 3 * (na - 1) do j_cart = 1, 3 na_j = j_cart + 3 * (na - 1) work = (0.d0, 0.d0) do ig = 1, ngm work = work - CONJG(aux (nl (ig) ) ) * drc_exp (ig, na) * & (g (i_cart, ig) + xq (i_cart) ) * (g (j_cart, ig) + xq (j_cart) ) enddo d3dyn2 (na_i, nu_i, na_j) = work * omega * tpiba2 d3dyn3 (na_i, na_j, nu_i) = CONJG(work) * omega * tpiba2 enddo enddo enddo enddo #ifdef __MPI do nu_i = npert_f + 1, 3 * nat call davcio_drho (aux, lrdrho, iudrho, nu_i, - 1) enddo call mp_sum ( d3dyn0, intra_pool_comm ) call mp_sum ( d3dyn1, intra_pool_comm ) call mp_sum ( d3dyn2, intra_pool_comm ) call mp_sum ( d3dyn3, intra_pool_comm ) call mp_sum ( d3dyn0, inter_pool_comm ) call mp_sum ( d3dyn1, inter_pool_comm ) call mp_sum ( d3dyn2, inter_pool_comm ) call mp_sum ( d3dyn3, inter_pool_comm ) #endif ! ! The dynamical matrix was computed in cartesian axis and now we put ! it on the basis of the modes ! d3dyn4(:,:,:) = (0.d0, 0.d0) do nu_k = npert_i, npert_f if (q0mode (nu_k) ) then do nu_i = 1, 3 * nat do nu_j = 1, 3 * nat work0 = (0.d0, 0.d0) do nc_kcart = 1, 3 * nat do na_icart = 1, 3 * nat do nb_jcart = 1, 3 * nat work0 = work0 + ug0 (nc_kcart, nu_k) * & CONJG(u (na_icart, nu_i) ) * & d3dyn0 (nc_kcart, na_icart, nb_jcart) * & u (nb_jcart, nu_j) enddo enddo enddo work1 = (0.d0, 0.d0) do na_icart = 1, 3 * nat do nb_jcart = 1, 3 * nat work1 = work1 + CONJG(u (na_icart, nu_i) ) * d3dyn1 (nu_k, & na_icart, nb_jcart) * u (nb_jcart, nu_j) enddo enddo work2 = (0.d0, 0.d0) do nc_kcart = 1, 3 * nat do nb_jcart = 1, 3 * nat work2 = work2 + ug0 (nc_kcart, nu_k) * d3dyn2 (nc_kcart, nu_i, & nb_jcart) * u (nb_jcart, nu_j) enddo enddo work3 = (0.d0, 0.d0) do nc_kcart = 1, 3 * nat do na_icart = 1, 3 * nat work3 = work3 + ug0 (nc_kcart, nu_k) * & CONJG(u (na_icart, nu_i) ) * & d3dyn3 (nc_kcart, na_icart, nu_j) enddo enddo d3dyn4 (nu_k, nu_i, nu_j) = work0 + work1 + work2 + work3 enddo enddo endif enddo #ifdef __MPI call mp_sum( d3dyn4, inter_pool_comm ) #endif d3dyn (:,:,:) = d3dyn(:,:,:) + d3dyn4(:,:,:) d3dyn_aux8(:,:,:) = d3dyn4(:,:,:) deallocate (aux) deallocate (drc_exp) deallocate (d3dyn0) deallocate (d3dyn1) deallocate (d3dyn2) deallocate (d3dyn3) deallocate (d3dyn4) return end subroutine d3dyn_cc PHonon/D3/gen_dpdvp.f900000644000700200004540000001027112053145632014014 0ustar marsamoscm! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine gen_dpdvp !----------------------------------------------------------------------- ! ! It calculates the scalar product < Pc dpsi/du | dH/du | psi > and ! writes it on a file. Used in the metallic case. ! Three files are used: ! iudpdvp_1 : < Pc dpsi_k/du(-q) | dH/du(q) | psi_k > ! iudpdvp_2 : < Pc dpsi_k/du(-q) | dH/du(0) | psi_{k+q} > ! iudpdvp_3 : < Pc dpsi_{k+q}/du(0) | dH/du(q) | psi_k > ! USE ions_base, ONLY : nat USE kinds, only : DP use pwcom USE fft_base, ONLY : dfftp USE uspp, ONLY: vkb USE wavefunctions_module, ONLY: evc USE io_files, ONLY : iunigk use phcom use d3com USE mp_global, ONLY: intra_pool_comm USE mp, ONLY: mp_sum implicit none integer :: ik, ikk, ikq, ig, nrec, nu_i, nu_j, ibnd, jbnd, ios real (DP) :: zero (3) complex (DP) :: zdotc complex (DP), allocatable :: dvloc (:), dpsidvpsi (:,:) if (degauss.eq.0.d0) return allocate (dvloc( dfftp%nnr)) allocate (dpsidvpsi( nbnd, nbnd)) rewind (unit = iunigk) zero = 0.0_dp do ik = 1, nksq read (iunigk, err = 100, iostat = ios) npw, igk if (lgamma) then ikk = ik ikq = ik npwq = npw else ikk = 2 * ik - 1 ikq = 2 * ik read (iunigk, err = 100, iostat = ios) npwq, igkq endif 100 call errore ('gen_dpdvp', 'reading iunigk-iunigkq', abs (ios) ) call init_us_2 (npw, igk, xk (1, ikk), vkb0) call init_us_2 (npwq, igkq, xk (1, ikq), vkb) call davcio (evc, lrwfc, iuwfc, ikk, - 1) if (.not.lgamma) call davcio (evq, lrwfc, iuwfc, ikq, - 1) do nu_j = 1, 3 * nat call dvscf (nu_j, dvloc, xq) call dvdpsi (nu_j, xq, dvloc, vkb0, vkb, evc, dvpsi) do nu_i = 1, 3 * nat nrec = (nu_i - 1) * nksq + ik call davcio (dpsi, lrdwf, iudqwf, nrec, - 1) do ibnd = 1, nbnd do jbnd = 1, nbnd dpsidvpsi (ibnd, jbnd) = & zdotc (npwq, dpsi (1,ibnd), 1, dvpsi (1,jbnd), 1) enddo enddo #ifdef __MPI call mp_sum( dpsidvpsi, intra_pool_comm ) #endif nrec = nu_i + (nu_j - 1) * 3 * nat + (ik - 1) * 9 * nat * nat call davcio (dpsidvpsi, lrdpdvp, iudpdvp_1, nrec, + 1) enddo if (.not.lgamma) then do nu_i = 1, 3 * nat nrec = (nu_i - 1) * nksq + ik call davcio (dpsi, lrdwf, iud0qwf, nrec, - 1) do ibnd = 1, nbnd do jbnd = 1, nbnd dpsidvpsi (ibnd, jbnd) = & zdotc (npwq, dpsi (1, ibnd), 1, dvpsi (1, jbnd), 1) enddo enddo #ifdef __MPI call mp_sum( dpsidvpsi, intra_pool_comm ) #endif nrec = nu_i + (nu_j - 1) * 3 * nat + (ik - 1) * 9 * nat * nat call davcio (dpsidvpsi, lrdpdvp, iudpdvp_3, nrec, + 1) enddo endif enddo if (.not.lgamma) then npw = npwq do ig = 1, npwx igk (ig) = igkq (ig) enddo do nu_j = 1, 3 * nat call dvscf (nu_j, dvloc, zero) call dvdpsi (nu_j, zero, dvloc, vkb,vkb, evq, dvpsi) do nu_i = 1, 3 * nat nrec = (nu_i - 1) * nksq + ik call davcio (dpsi, lrdwf, iudqwf, nrec, - 1) do ibnd = 1, nbnd do jbnd = 1, nbnd dpsidvpsi (ibnd, jbnd) = & zdotc (npwq, dpsi (1,ibnd), 1, dvpsi(1,jbnd), 1) enddo enddo #ifdef __MPI call mp_sum( dpsidvpsi, intra_pool_comm ) #endif nrec = nu_i + (nu_j - 1) * 3 * nat + (ik - 1) * 9 * nat * nat call davcio (dpsidvpsi, lrdpdvp, iudpdvp_2, nrec, + 1) enddo enddo endif enddo call close_open (4) deallocate (dvloc) deallocate (dpsidvpsi) return end subroutine gen_dpdvp PHonon/D3/d0rhod2v.f900000644000700200004540000002024212053145632013475 0ustar marsamoscm! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !---------------------------------------------------------------------- SUBROUTINE d0rhod2v (ipert, drhoscf) !----------------------------------------------------------------------- ! calculates the term containing the second variation of the potential ! and the first variation of the charge density with respect to a ! perturbation at q=0 ! USE ions_base, ONLY : nat, ityp, ntyp => nsp, tau USE io_global, ONLY : stdout USE io_files, ONLY : iunigk USE kinds, ONLY : DP USE uspp, ONLY : dvan USE uspp_param, ONLY : nh USE fft_base, ONLY : dfftp USE fft_interfaces, ONLY : fwfft USE pwcom USE wavefunctions_module, ONLY : evc USE phcom USE d3com USE mp_global, ONLY : my_pool_id, inter_pool_comm, intra_pool_comm USE mp, ONLY : mp_sum ! IMPLICIT NONE ! INTEGER :: ipert ! index of the perturbation associated with drho COMPLEX (DP) :: drhoscf (dfftp%nnr)! the variation of the charge density ! INTEGER :: icart, & ! counter on polarizations jcart, & ! counter on polarizations na_icart, & ! counter on modes na_jcart, & ! counter on modes na, & ! counter on atoms ng, & ! counter on G vectors nt, & ! counter on atomic types ik, & ! counter on k points ikk, & ! counter on k points ig, & ! counter on G vectors ibnd, & ! counter on bands nu_i, & ! counter on modes nu_j, & ! counter on modes nu_k, & ! counter on modes ikb, jkb, & ! counter on beta functions nrec, & ! record position of dwfc ios ! integer variable for I/O control REAL (DP) :: gtau, & ! the product G*\tau_s wgg ! the weight of a K point COMPLEX (DP) :: zdotc, d3dywrk (3*nat,3*nat), fac, alpha(8), work COMPLEX (DP), ALLOCATABLE :: work0 (:), work1 (:), work2 (:), & work3 (:), work4 (:), work5 (:), & work6 (:) ! auxiliary space ALLOCATE (work0(dfftp%nnr)) ALLOCATE (work1(npwx)) ALLOCATE (work2(npwx)) ALLOCATE (work3(npwx)) ALLOCATE (work4(npwx)) ALLOCATE (work5(npwx)) ALLOCATE (work6(npwx)) d3dywrk (:,:) = (0.d0, 0.d0) ! ! Here the contribution deriving from the local part of the potential ! IF ( my_pool_id == 0 ) THEN ! ! ... computed only by the first pool (no sum over k needed) ! work0 (:) = drhoscf (:) CALL fwfft ('Dense', work0, dfftp) DO na = 1, nat DO icart = 1,3 na_icart = 3*(na-1)+icart DO jcart = 1,3 na_jcart = 3*(na-1)+jcart DO ng = 1, ngm gtau = tpi * ( g(1,ng)*tau(1,na) + & g(2,ng)*tau(2,na) + & g(3,ng)*tau(3,na) ) fac = CMPLX(COS(gtau),SIN(gtau),kind=DP) d3dywrk(na_icart,na_jcart) = & d3dywrk(na_icart,na_jcart) - & tpiba2 * g(icart,ng) * g(jcart,ng) * & omega * vloc(igtongl(ng),ityp(na)) * & fac*work0(nl(ng)) ENDDO ENDDO ENDDO WRITE( stdout,*) na WRITE( stdout,'(3(2f10.6,2x))') & ((d3dywrk(3*(na-1)+icart,3*(na-1)+jcart), & jcart=1,3),icart=1,3) ENDDO CALL mp_sum( d3dywrk, intra_pool_comm ) ! END IF ! ! each pool contributes to next term ! ! Here we compute the nonlocal (Kleinman-Bylander) contribution. ! REWIND (unit=iunigk) DO ik = 1, nksq READ (iunigk, err = 200, iostat = ios) npw, igk 200 CALL errore ('d0rhod2v', 'reading igk', ABS (ios) ) IF (lgamma) THEN ikk = ik npwq = npw ELSE ikk = 2 * ik - 1 READ (iunigk, err = 300, iostat = ios) npwq, igkq 300 CALL errore ('d0rhod2v', 'reading igkq', ABS (ios) ) npwq = npw ENDIF wgg = wk (ikk) CALL davcio (evc, lrwfc, iuwfc, ikk, - 1) CALL init_us_2 (npw, igk, xk (1, ikk), vkb0) ! ! Reads the first variation of the wavefunction projected on conduction ! nrec = (ipert - 1) * nksq + ik CALL davcio (dpsi, lrdwf, iudwf, nrec, - 1) ! ! In the metallic case corrects dpsi so as that the density matrix ! will be: Sum_{k,nu} 2 * | dpsi > < psi | ! IF (degauss /= 0.d0) THEN nrec = ipert + (ik - 1) * 3 * nat CALL davcio (psidqvpsi, lrpdqvp, iupd0vp, nrec, - 1) CALL dpsi_corr (evc, psidqvpsi, ikk, ikk, ipert) ENDIF DO icart = 1, 3 DO jcart = 1, 3 DO ibnd = 1, nbnd DO ig = 1, npw work1(ig)= evc(ig,ibnd)*tpiba*(xk(icart,ikk)+g(icart,igk(ig))) work2(ig)= evc(ig,ibnd)*tpiba*(xk(jcart,ikk)+g(jcart,igk(ig))) work3(ig)=dpsi(ig,ibnd)*tpiba*(xk(icart,ikk)+g(icart,igk(ig))) work4(ig)=dpsi(ig,ibnd)*tpiba*(xk(jcart,ikk)+g(jcart,igk(ig))) work5(ig)= work1(ig)*tpiba*(xk(jcart,ikk)+g(jcart,igk(ig))) work6(ig)= work3(ig)*tpiba*(xk(jcart,ikk)+g(jcart,igk(ig))) ENDDO jkb=0 DO nt = 1, ntyp DO na = 1, nat IF (ityp (na) == nt) THEN na_icart = 3 * (na - 1) + icart na_jcart = 3 * (na - 1) + jcart DO ikb = 1, nh (nt) jkb=jkb+1 alpha (1) = zdotc (npw, work1, 1, vkb0(1,jkb), 1) alpha (2) = zdotc (npw, vkb0(1,jkb), 1, work4, 1) alpha (3) = zdotc (npw, work2, 1, vkb0(1,jkb), 1) alpha (4) = zdotc (npw, vkb0(1,jkb), 1, work3, 1) alpha (5) = zdotc (npw, work5, 1, vkb0(1,jkb), 1) alpha (6) = zdotc (npw, vkb0(1,jkb), 1, dpsi (1,ibnd), 1) alpha (7) = zdotc (npw, evc (1,ibnd), 1, vkb0(1,jkb), 1) alpha (8) = zdotc (npw, vkb0(1,jkb), 1, work6, 1) #ifdef __MPI CALL mp_sum( alpha, intra_pool_comm ) #endif d3dywrk (na_icart, na_jcart) = d3dywrk (na_icart, na_jcart) & + (alpha(1)*alpha(2) + alpha(3)*alpha(4) & - alpha(5)*alpha(6) - alpha(7)*alpha(8)) * & dvan (ikb,ikb,nt) * wgg * 2.0d0 ENDDO END IF ENDDO ENDDO ENDDO ENDDO ENDDO ENDDO ! CALL mp_sum ( d3dywrk, inter_pool_comm ) ! ! Rotate the dynamical matrix on the basis of patterns ! first index does not need to be rotated ! nu_k = ipert DO nu_i = 1, 3 * nat DO nu_j = 1, 3 * nat work = (0.0d0, 0.0d0) DO na = 1, nat DO icart = 1, 3 na_icart = 3 * (na-1) + icart DO jcart = 1, 3 na_jcart = 3 * (na-1) + jcart work = work + CONJG(u(na_icart,nu_i)) * & d3dywrk(na_icart,na_jcart) * & u(na_jcart,nu_j) ENDDO ENDDO ENDDO d3dyn(nu_k,nu_i,nu_j) = d3dyn(nu_k,nu_i,nu_j) + work IF (allmodes) THEN d3dyn(nu_j,nu_k,nu_i) = d3dyn(nu_j,nu_k,nu_i) + work d3dyn(nu_i,nu_j,nu_k) = d3dyn(nu_i,nu_j,nu_k) + work ENDIF ENDDO ENDDO DEALLOCATE (work6) DEALLOCATE (work5) DEALLOCATE (work4) DEALLOCATE (work3) DEALLOCATE (work2) DEALLOCATE (work1) DEALLOCATE (work0) RETURN END SUBROUTINE d0rhod2v PHonon/D3/set_d3irr.f900000644000700200004540000000400012053145632013735 0ustar marsamoscm! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine set_d3irr !----------------------------------------------------------------------- ! ! It computes a basis for all the irreducible representations of the ! group of the crystal, which are contained in the representation ! which has as basis the displacement vectors. ! This basis will be used for those quantities that depend on the ! q=0 perturbation. ! ! Receives in input: nsymg0, s, invs, irt, rtau ! Calculates: ug0, tg0, npertg0, nirrg0, irgq ! ! NB: It assumes that the phonon calculation for the q=0 case, has been ! performed with iswitch=-2 (modenum=0). If this is not the case the following ! routine does not work. ! USE ions_base, ONLY : nat USE kinds, only : DP use pwcom use symm_base, only : s, irt, invs USE control_flags, ONLY : iverbosity use phcom use d3com use io_files, only: tmp_dir implicit none integer :: w_nsymq, w_irotmq ! work array ! work array real (DP) :: zero (3), w_gi (3, 48), w_gimq (3), xqck(3) ! a null vector ! work array complex (DP) :: w_tmq (npertx, npertx, 3 * nat) ! work array logical :: w_minus_q ! work array zero = 0.0_dp w_minus_q = .true. if (nsymg0.gt.1) then !call io_pattern(nat,fild0rho,nirrg0,npertg0,ug0,xqck,tmp_dir,-1) call set_sym_irr (nat, at, bg, zero, s, invs, nsymg0, rtau, irt, & irgq, w_nsymq, w_minus_q, w_irotmq, tg0, w_tmq, npertx, & ug0, npertg0, nirrg0, w_gi, w_gimq, iverbosity) else call set_irr_nosym (nat, at, bg, zero, s, invs, nsymg0, rtau, & irt, irgq, w_nsymq, w_minus_q, w_irotmq, tg0, w_tmq, & npertx, ug0, npertg0, nirrg0, w_gi, w_gimq, iverbosity) endif return end subroutine set_d3irr PHonon/D3/dpsi_corr.f900000644000700200004540000000520512053145632014033 0ustar marsamoscm! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !---------------------------------------------------------------------- subroutine dpsi_corr (evcq, psidvpsi_x, ik, ikq, nu) !----------------------------------------------------------------------- ! Used in the metallic case. ! If dpsi common variable contains the projection on the conduction ! states of the first variation of a wavefunction at a given k-point, ! this routine corrects dpsi in such a way that the density matrix ! is given by: Sum_{k,nu} 2 * | dpsi > < psi | ! USE kinds, only : DP use pwcom use phcom use d3com implicit none integer :: ik, ikq, nu, ibnd, jbnd ! index of the k-point under consideration ! index of the corresponding k+q point ! mode under consideration ! counter on bands ! counter on bands real (DP) :: wfshift, wgauss, w0gauss, deltae, wg1, wg2, wwg ! the shift coefficent for the wave function ! function computing the theta function ! function computing the derivative of theta ! difference of energy ! weight for metals ! weight for metals ! weight for metals complex (DP) :: evcq (npwx, nbnd), psidvpsi_x (nbnd, nbnd), & psidvpsi ! k+q point wavefunction ! < psi_{k+q} | V(q) | psi_k > ! ! Multiplies dpsi by the theta function ! do ibnd = 1, nbnd wg1 = wgauss ( (ef - et (ibnd, ik) ) / degauss, ngauss) call dscal (2 * npwq, wg1, dpsi (1, ibnd), 1) enddo ! ! Adds to dpsi the term containing the valence wavefunctions ! do ibnd = 1, nbnd do jbnd = 1, nbnd deltae = et (ibnd, ik) - et (jbnd, ikq) if (abs (deltae) .gt.1.0d-5) then wg1 = wgauss ( (ef - et (ibnd, ik) ) / degauss, ngauss) wg2 = wgauss ( (ef - et (jbnd, ikq) ) / degauss, ngauss) wwg = (wg1 - wg2) / deltae else wwg = - w0gauss ( (ef - et (ibnd, ik) ) / degauss, ngauss) & / degauss endif psidvpsi = 0.5d0 * wwg * psidvpsi_x (jbnd, ibnd) call zaxpy (npwq, psidvpsi, evcq (1, jbnd), 1, dpsi (1, ibnd), & 1) enddo enddo ! ! If necessary corrects dpsi with a term depending on FermiEnergy shift ! if (ik.eq.ikq) then do ibnd = 1, nbnd_occ (ik) wfshift = 0.5d0 * ef_sh (nu) * w0gauss ( (ef - et (ibnd, ik) ) & / degauss, ngauss) / degauss call daxpy (2 * npw, wfshift, evcq (1, ibnd), 1, dpsi (1, ibnd) & , 1) enddo endif return end subroutine dpsi_corr PHonon/D3/d3_init.f900000644000700200004540000000647612053145632013413 0ustar marsamoscm! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- SUBROUTINE d3_init !----------------------------------------------------------------------- ! USE ions_base, ONLY : nat, ntyp => nsp USE pwcom USE uspp_param, ONLY : upf USE atom, ONLY : msh, rgrid USE fft_base, ONLY : dfftp USE phcom USE d3com USE mp, ONLY : mp_barrier USE symm_base, ONLY : s, ftau USE nlcc_ph, ONLY : nlcc_any, drc IMPLICIT NONE INTEGER :: nt, irr, irr1, ipert, imode0, errcode REAL (DP) :: work (3) COMPLEX (DP), ALLOCATABLE :: drhoscf (:,:) COMPLEX (DP), ALLOCATABLE :: drhoscf2 (:,:,:) ALLOCATE (drhoscf( dfftp%nnr, 3)) ! ! the fourier trasform of the core charge both for q=0 and q.ne.0 ! IF (nlcc_any) THEN ! ! drc is allocated in phq_setup ! IF (.NOT.lgamma) THEN ALLOCATE (d0rc( ngm, ntyp)) work = 0.d0 CALL set_drhoc (work, drc) d0rc (:,:) = drc (:,:) ELSE d0rc => drc ENDIF ! ! drc is calculated in phq_init ! call set_drhoc(xq) ENDIF ! ! uses the same initialization routines as the phonon program ! CALL phq_init CALL write_igk ! ! the fourier components of the local potential at q+G for q=0 ! IF (.NOT.lgamma) THEN vlocg0 (:,:) = 0.d0 work = 0.d0 DO nt = 1, ntyp CALL setlocq (work, rgrid(nt)%mesh, msh(nt), rgrid(nt)%rab, & rgrid(nt)%r, upf(nt)%vloc, upf(nt)%zp, tpiba2, ngm, g, & omega, vlocg0(1,nt) ) ENDDO ENDIF ! ! Reads the q=0 variation of the charge --d0rho-- and symmetrizes it ! DO irr = 1, nirrg0 imode0 = 0 DO irr1 = 1, irr - 1 imode0 = imode0 + npertg0 (irr1) ENDDO DO ipert = 1, npertg0 (irr) CALL davcio_drho2 (drhoscf(1,ipert), lrdrho, iud0rho, & imode0+ipert, - 1) ENDDO #ifdef __MPI CALL psymd0rho (npertg0(irr), irr, drhoscf) #else CALL symd0rho (npertx, npertg0(irr), irr, drhoscf, s, ftau, nsymg0, & irgq, tg0, nat, dfftp%nr1, dfftp%nr2, dfftp%nr3, dfftp%nr1x, & dfftp%nr2x, dfftp%nr3x) #endif DO ipert = 1, npertg0 (irr) CALL davcio_drho2 (drhoscf(1,ipert), lrdrho, iud0rho, & imode0+ipert, +1) ENDDO ENDDO ! ! Reads the variation of the charge --drho-- and symmetrizes it ! IF (.NOT.lgamma) THEN imode0 = 0 DO irr = 1, nirr imode0 = 0 DO irr1 = 1, irr - 1 imode0 = imode0 + npert (irr1) ENDDO ALLOCATE (drhoscf2( dfftp%nnr, nspin,npert(irr) )) DO ipert = 1, npert (irr) CALL davcio_drho (drhoscf2(1,1,ipert), lrdrho, iudrho, & imode0+ipert, -1) ENDDO #ifdef __MPI CALL psymdvscf (npert(irr), irr, drhoscf2) #else CALL symdvscf (npert(irr), irr, drhoscf2) #endif DO ipert = 1, npert(irr) CALL davcio_drho (drhoscf2(1,1,ipert), lrdrho, iudrho, & imode0+ipert, +1) ENDDO DEALLOCATE (drhoscf2) ENDDO ENDIF CALL mp_barrier() DEALLOCATE(drhoscf) RETURN END SUBROUTINE d3_init PHonon/D3/dpsidvdpsi.f900000644000700200004540000001371312053145632014223 0ustar marsamoscm! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine dpsidvdpsi (nu_q0) !----------------------------------------------------------------------- ! USE ions_base, ONLY : nat USE kinds, only : DP USE mp_global, ONLY : inter_pool_comm, intra_pool_comm USE mp, ONLY : mp_sum use pwcom USE fft_base, ONLY : dfftp USE uspp, ONLY : nkb, vkb use phcom use d3com USE io_files, ONLY : iunigk implicit none integer :: nu_q0 ! integer :: ik, ikk, ikq, ig, ibnd, nu_i, nu_j, nu_z, nrec, ios real (DP) :: zero (3), wgauss, wga (nbnd), wg1 complex (DP) :: wrk, zdotc complex (DP), allocatable :: dqpsi (:,:), dvloc (:), d3dyn1 (:,:,:), & d3dyn2 (:,:,:), d3dyn3 (:,:,:) allocate (dqpsi( npwx, nbnd)) allocate (dvloc( dfftp%nnr)) allocate (d3dyn1( 3 * nat, 3 * nat, 3 * nat)) if (.not.allmodes) then allocate (d3dyn2( 3 * nat, 3 * nat, 3 * nat)) allocate (d3dyn3( 3 * nat, 3 * nat,3 * nat)) endif zero = 0.d0 d3dyn1 (:,:,:) = (0.d0, 0.d0) if (.not.allmodes) then d3dyn2 (:,:,:) = (0.d0, 0.d0) d3dyn3 (:,:,:) = (0.d0, 0.d0) endif nu_z = nu_q0 call dvscf (nu_z, dvloc, zero) rewind (unit = iunigk) do ik = 1, nksq if (.not.lgamma) read (iunigk, err = 100, iostat = ios) npwq, igkq read (iunigk, err = 100, iostat = ios) npwq, igkq 100 call errore ('dpsidvdpsi', 'reading iunigk-iunigkq', abs (ios) ) npw = npwq do ig = 1, npwx igk (ig) = igkq (ig) enddo if (lgamma) then ikk = ik ikq = ik else ikk = 2 * ik - 1 ikq = 2 * ik endif call init_us_2 (npwq, igkq, xk (1, ikq), vkb) wg1 = wk (ikk) if (degauss /= 0.d0) then do ibnd = 1, nbnd wga (ibnd) = wgauss ( (ef - et (ibnd, ikk) ) / degauss, ngauss) enddo endif do nu_i = 1, 3 * nat nrec = (nu_i - 1) * nksq + ik call davcio (dpsi, lrdwf, iudqwf, nrec, - 1) call dvdpsi (nu_z, zero, dvloc, vkb, vkb, dpsi, dvpsi) do nu_j = 1, 3 * nat nrec = (nu_j - 1) * nksq + ik call davcio (dqpsi, lrdwf, iudqwf, nrec, - 1) wrk = CMPLX(0.d0, 0.d0,kind=DP) do ibnd = 1, nbnd if (degauss /= 0.d0) wg1 = wk (ikk) * wga (ibnd) wrk = wrk + 2.d0 * wg1 * & zdotc (npwq, dqpsi (1, ibnd), 1, dvpsi (1, ibnd), 1) enddo #ifdef __MPI call mp_sum( wrk, intra_pool_comm ) #endif d3dyn1 (nu_z, nu_j, nu_i) = d3dyn1 (nu_z, nu_j, nu_i) + wrk enddo enddo enddo if (.not.allmodes) then rewind (unit = iunigk) do ik = 1, nksq read (iunigk, err = 110, iostat = ios) npw, igk if (.not.lgamma) read (iunigk, err = 110, iostat = ios) npwq, & igkq 110 call errore ('dpsidvdpsi', 'reading iunigk-iunigkq', abs (ios) ) if (lgamma) then npwq = npw ikk = ik ikq = ik else ikk = 2 * ik - 1 ikq = 2 * ik endif call init_us_2 (npw, igk, xk (1, ikk), vkb0) call init_us_2 (npwq, igkq, xk (1, ikq), vkb) wg1 = wk (ikk) if (degauss /= 0.d0) then do ibnd = 1, nbnd wga (ibnd) = wgauss ( (ef - et (ibnd, ikk) ) / degauss, & ngauss) enddo endif nu_i = nu_q0 do nu_z = 1, 3 * nat call dvscf (nu_z, dvloc, xq) nrec = (nu_i - 1) * nksq + ik call davcio (dpsi, lrdwf, iudwf, nrec, - 1) call dvdpsi (nu_z, xq, dvloc, vkb0, vkb, dpsi, dvpsi) do nu_j = 1, 3 * nat nrec = (nu_j - 1) * nksq + ik call davcio (dqpsi, lrdwf, iudqwf, nrec, - 1) wrk = CMPLX(0.d0, 0.d0,kind=DP) do ibnd = 1, nbnd if (degauss.ne.0.d0) wg1 = wk (ikk) * wga (ibnd) wrk = wrk + 2.d0 * wg1 * & zdotc (npwq, dvpsi (1, ibnd), 1, dqpsi (1, ibnd), 1) enddo #ifdef __MPI call mp_sum( wrk, intra_pool_comm ) #endif d3dyn2 (nu_i, nu_z, nu_j) = d3dyn2 (nu_i, nu_z, nu_j) + wrk d3dyn3 (nu_i, nu_j, nu_z) = d3dyn3 (nu_i, nu_j, nu_z) + CONJG(wrk) enddo enddo enddo endif #ifdef __MPI call mp_sum( d3dyn1, inter_pool_comm ) if (.not.allmodes) then call mp_sum( d3dyn2, inter_pool_comm ) call mp_sum( d3dyn3, inter_pool_comm ) endif #endif do nu_i = 1, 3 * nat do nu_j = 1, 3 * nat do nu_z = 1, 3 * nat if (allmodes) then d3dyn (nu_i, nu_j, nu_z) = d3dyn (nu_i, nu_j, nu_z) + & d3dyn1(nu_i, nu_j, nu_z) + & d3dyn1(nu_j, nu_z, nu_i) + & d3dyn1(nu_z, nu_i, nu_j) d3dyn_aux5 (nu_i, nu_j, nu_z) = d3dyn_aux5 (nu_i, nu_j, nu_z) & + d3dyn1 (nu_i, nu_j, nu_z) + d3dyn1 (nu_j, nu_z, nu_i) & + d3dyn1 (nu_z, nu_i, nu_j) else d3dyn (nu_i, nu_j, nu_z) = d3dyn (nu_i, nu_j, nu_z) + & d3dyn1(nu_i, nu_j, nu_z) + & d3dyn2(nu_i, nu_j, nu_z) + & d3dyn3(nu_i, nu_j, nu_z) d3dyn_aux5 (nu_i, nu_j, nu_z) = d3dyn_aux5 (nu_i, nu_j, nu_z) & + d3dyn1 (nu_i, nu_j, nu_z) + d3dyn2 (nu_i, nu_j, nu_z) & + d3dyn3 (nu_i, nu_j, nu_z) endif enddo enddo enddo if (.not.allmodes) then deallocate (d3dyn3) deallocate (d3dyn2) endif deallocate (d3dyn1) deallocate (dqpsi) deallocate (dvloc) return end subroutine dpsidvdpsi PHonon/D3/sym_def1.f900000644000700200004540000000312112053145632013551 0ustar marsamoscm! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !--------------------------------------------------------------------- subroutine sym_def1 (def, irr) !--------------------------------------------------------------------- ! Symmetrizes the first order changes of the Fermi energies of an ! irreducible representation. These objects are defined complex because ! perturbations may be complex ! ! Used in the q=0 metallic case only. ! USE kinds, only : DP use pwcom use phcom use d3com implicit none integer :: irr ! input: the representation under consideration complex (DP) :: def (npertx) ! inp/out: the fermi energy changes integer :: ipert, jpert, isym, irot ! counter on perturbations ! counter on perturbations ! counter on symmetries ! the rotation complex (DP) :: w_def (npertx) ! the fermi energy changes (work array) do ipert = 1, npertg0 (irr) def (ipert) = DBLE (def (ipert) ) enddo if (nsymq == 1) return ! ! Here we symmetrize with respect to the small group of q ! w_def (:) = (0.d0, 0.d0) do ipert = 1, npertg0 (irr) do isym = 1, nsymg0 irot = irgq (isym) do jpert = 1, npertg0 (irr) w_def (ipert) = w_def (ipert) + tg0 (jpert, ipert, irot, irr) & * def (jpert) enddo enddo enddo ! ! normalize and exit ! def (:) = w_def(:) / DBLE(nsymq) return end subroutine sym_def1 PHonon/D3/d2mxc.f900000644000700200004540000000406512053145632013067 0ustar marsamoscm! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- function d2mxc (rho) !----------------------------------------------------------------------- ! ! second derivative of the xc potential with respect to the local densi ! Perdew and Zunger parameterization of the C.A. functional ! USE kinds, only : DP USE constants, only : pi implicit none real (DP) :: rho, d2mxc ! input: the charge density ( positive ) ! output: the second derivative of the xc potent real (DP) :: b1, b2, gc, a, b, c, d, thofpi_3, fpioth_3, & thopi_3, tm1, tm2, tm3, tm4, tm5, tm6 ! _ parameters defining the functionals ! / ! pi ! (3/4/pi)^0.333 ! (4*pi/3)^0.333 ! (3/pi)^0.333 ! 35.d0*b1, ! 76.d0*b1*b1 + 64.d0*b2 ! 35.d0*b1*b1*b1 + 234.d0*b1*b2 ! 140.d0*b2*b1*b1 + 176.d0*b2*b2 ! 175.d0*b1*b2*b2 ! 64.d0*b2*b2*b2 parameter (b1 = 1.0529d0, b2 = 0.3334d0, gc = - 0.1423d0, a = & 0.0311d0, b = - 0.0480d0, c = 0.0020d0, d = - 0.0116d0, & fpioth_3 = 1.61199195401647d0, thofpi_3 = 0.620350490899400d0, & thopi_3 = 0.98474502184270d0, tm1 = 36.85150d0, tm2 = & 105.59107916d0, tm3 = 122.996139546115d0, tm4 = & 71.30831794516d0, tm5 = 20.4812455967d0, tm6 = 2.371792877056d0) real (DP) :: rs, x, den rs = thofpi_3 * (1.d0 / rho) **0.3333333333333333d0 if (rs.ge.1.d0) then x = sqrt (rs) den = 1.d0 + x * b1 + b2 * x**2 d2mxc = - gc * (tm1 * x + tm2 * x**2 + tm3 * x**3 + tm4 * x**4 & + tm5 * x**5 + tm6 * x**6) / ( (rho**2) * (den**4) * 216.d0) else d2mxc = (9.d0 * a + (6.d0 * c + 8.d0 * d) * rs + 8.d0 * c * rs & * log (rs) ) / (rho**2) / 27.d0 endif rs = rs * fpioth_3 d2mxc = d2mxc + (2.d0 / 9.d0 * thopi_3 * rs**5) d2mxc = 2.d0 * d2mxc return end function d2mxc PHonon/D3/d3_exc.f900000644000700200004540000000557412053145632013225 0ustar marsamoscm! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- SUBROUTINE d3_exc !----------------------------------------------------------------------- ! ! Calculates the contribution to the derivative of the dynamical ! matrix due to the third derivative of the exchange and correlation ! energy ! USE ions_base, ONLY : nat USE kinds, ONLY : DP USE pwcom USE scf, only : rho, rho_core USE fft_base, only : dfftp USE phcom USE d3com USE io_global, ONLY : ionode_id USE mp_global, ONLY : inter_pool_comm, my_pool_id, & npool, intra_pool_comm USE mp, ONLY : mp_bcast, mp_sum IMPLICIT NONE INTEGER :: errcode, ir, ipert, jpert, kpert, npert1, npert2 REAL (DP) :: d2mxc, rhotot, xq0 (3) REAL (DP), ALLOCATABLE :: d2muxc (:) COMPLEX (DP) :: aux COMPLEX (DP), ALLOCATABLE :: work1 (:), work2 (:), & work3 (:), d3dyn1 (:,:,:) ALLOCATE (d2muxc( dfftp%nnr)) ALLOCATE (work1 ( dfftp%nnr)) ALLOCATE (work2 ( dfftp%nnr)) ALLOCATE (work3 ( dfftp%nnr)) ALLOCATE (d3dyn1( 3*nat, 3*nat, 3*nat)) ! IF ( my_pool_id == 0 ) THEN ! ! Calculates third derivative of Exc ! d2muxc(:) = 0.d0 DO ir = 1, dfftp%nnr rhotot = rho%of_r (ir, 1) + rho_core (ir) IF (rhotot > 1.d-30) d2muxc (ir) = d2mxc (rhotot) IF (rhotot < - 1.d-30) d2muxc (ir) = - d2mxc ( - rhotot) ENDDO ! ! Calculates the contribution to d3dyn ! d3dyn1 (:,:,:) = (0.d0, 0.d0) DO ipert = 1, 3 * nat IF (q0mode (ipert) ) THEN CALL davcio_drho (work1, lrdrho, iud0rho, ipert, - 1) DO jpert = 1, 3 * nat CALL davcio_drho (work2, lrdrho, iudrho, jpert, - 1) DO kpert = 1, 3 * nat CALL davcio_drho (work3, lrdrho, iudrho, kpert, - 1) aux = CMPLX(0.d0, 0.d0,kind=DP) DO ir = 1, dfftp%nnr aux = aux + & d2muxc (ir) * work1 (ir) * & CONJG (work2 (ir) ) * work3 (ir) ENDDO ! CALL mp_sum ( aux, intra_pool_comm ) ! d3dyn1 (ipert, jpert, kpert) = omega * aux / (dfftp%nr1 * dfftp%nr2 * dfftp%nr3) ! ENDDO ENDDO ENDIF ENDDO ! ! END IF ! IF ( npool /= 1 ) CALL mp_bcast( d3dyn1, ionode_id, inter_pool_comm ) ! d3dyn = d3dyn + d3dyn1 d3dyn_aux9 = d3dyn1 ! DEALLOCATE (d2muxc) DEALLOCATE (work1) DEALLOCATE (work2) DEALLOCATE (work3) DEALLOCATE (d3dyn1) ! RETURN ! END SUBROUTINE d3_exc PHonon/D3/d3_setup.f900000644000700200004540000002753212053145632013604 0ustar marsamoscm! ! Copyright (C) 2001-2008 Quantm-ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- SUBROUTINE d3_setup() !----------------------------------------------------------------------- ! ! This subroutine prepares several variables which are needed in the ! d3toten program: ! 1) computes the total local potential (external+scf) on the smoot ! grid to be used in h_psi and similia ! 2) computes dmuxc 3.1) with GC if needed ! 3) for metals sets the occupated bands ! 4) computes alpha_pv ! 5.1) computes the variables needed to pass to the pattern representat ! of the small group of q ! u the patterns ! t the matrices of the small group of q on the pattern basis ! tmq the matrix of the symmetry which sends q -> -q + G ! gi the G associated to each symmetry operation ! gimq the G of the q -> -q+G symmetry ! irgq the small group indices ! nsymq the order of the small group of q ! irotmq the index of the q->-q+G symmetry ! nirr the number of irreducible representation ! npert the dimension of each irreducible representation ! nmodes the number of modes ! minus_q true if there is a symmetry sending q -> -q+G ! 5.2) computes the variables needed to pass to the pattern representat ! of the group of the crystal ! ug0 the patterns ! tg0 the matrices of the group on the pattern basis ! nsymg0 the order of the group of the crystal ! nirrg0 the number of irreducible representation ! npertg0 the dimension of each irreducible representation ! 6) set the variables needed to deal with nlcc ! 7) set the variables needed to distribute one loop between pools ! 8) set the variables needed to calculate only selected q=0 modes ! USE ions_base, ONLY : nat, ityp, ntyp => nsp, tau USE io_global, ONLY : stdout, ionode, ionode_id USE io_files, ONLY : tmp_dir USE kinds, ONLY : DP USE pwcom USE fft_base, ONLY : dfftp USE scf, only : rho, rho_core, v, vltot, vrs, kedtau USE symm_base, ONLY : nrot, nsym, s, ftau, irt, invs, inverse_s, & s_axis_to_cart, find_sym, copy_sym, s_axis_to_cart USE uspp_param, ONLY : upf USE control_flags, ONLY : iverbosity, modenum USE constants, ONLY : degspin USE phcom USE d3com, ONLY : q0mode, wrmode, nsymg0, npertg0, nirrg0, & npert_i, npert_f, q0mode_todo, allmodes, ug0, & fild0rho USE mp_global, ONLY : npool, my_pool_id, inter_pool_comm, intra_image_comm USE mp, ONLY : mp_max, mp_min, mp_bcast USE funct, ONLY : dmxc, dmxc_spin ! IMPLICIT NONE ! REAL (DP) :: rhotot, rhoup, rhodw, TARGET, small, fac, xmax, emin, & emax, wrk, xqck(3) ! total charge ! total up charge ! total down charge ! auxiliary variables used ! to set nbnd_occ in the metallic case ! minimum band energy ! maximum band energy ! working array INTEGER :: ir, isym, jsym, iinv, irot, jrot, ik, & ibnd, ipol, mu, nu, imode0, irr, ipert, nt, ii, nu_i ! counters LOGICAL :: sym (48), magnetic_sym ! the symmetry operations REAL (DP) :: mdum(3) CHARACTER(LEN=256) :: tmp_dir_save #ifdef __MPI INTEGER :: nlength_w, nlength (npool), nresto #endif CALL start_clock ('d3_setup') ! ! 1) Computes the total local potential (external+scf) on the smoot grid ! CALL set_vrs (vrs, vltot, v%of_r, kedtau, v%kin_r, dfftp%nnr, nspin, doublegrid) ! ! 2) Computes the derivative of the xc potential ! dmuxc (:,:,:) = 0.d0 IF (lsda) THEN DO ir = 1, dfftp%nnr rhoup = rho%of_r (ir, 1) + 0.5d0 * rho_core (ir) rhodw = rho%of_r (ir, 2) + 0.5d0 * rho_core (ir) CALL dmxc_spin (rhoup, rhodw, dmuxc (ir, 1, 1), & dmuxc (ir, 2, 1), dmuxc (ir, 1, 2), dmuxc (ir, 2, 2) ) ENDDO ELSE DO ir = 1, dfftp%nnr rhotot = rho%of_r (ir, nspin) + rho_core (ir) IF (rhotot > 1.d-30) dmuxc (ir, 1, 1) = dmxc (rhotot) IF (rhotot < - 1.d-30) dmuxc (ir, 1, 1) = - dmxc ( - rhotot) ENDDO ENDIF ! ! 3) Computes the number of occupated bands for each k point ! IF (degauss /= 0.d0) THEN ! ! discard conduction bands such that w0gauss(x,n) < small ! ! hint: ! small = 1.0333492677046d-2 ! corresponds to 2 gaussian sigma ! small = 6.9626525973374d-5 ! corresponds to 3 gaussian sigma ! small = 6.3491173359333d-8 ! corresponds to 4 gaussian sigma ! small = 6.9626525973374d-5 ! ! - limit appropriated for gaussian broadening (used for all ngauss) ! xmax = SQRT ( - LOG (SQRT (pi) * small) ) ! ! - limit appropriated for Fermi-Dirac ! IF (ngauss == - 99) THEN fac = 1.d0 / SQRT (small) xmax = 2.d0 * LOG (0.5d0 * (fac + SQRT (fac * fac - 4.0d0) ) ) ENDIF TARGET = ef + xmax * degauss DO ik = 1, nks DO ibnd = 1, nbnd IF (et (ibnd, ik) < TARGET) nbnd_occ (ik) = ibnd ENDDO IF (nbnd_occ (ik) == nbnd) & WRITE( stdout, '(5x,/,"Possibly too few bands at point ", & & i4,3f10.5)') ik, (xk (ipol, ik) , ipol = 1, 3) ENDDO ELSE IF (lsda) CALL infomsg ('d3_setup', 'occupation numbers probably wrong') DO ik = 1, nks nbnd_occ (ik) = NINT (nelec) / degspin ENDDO ENDIF ! ! 4) Computes alpha_pv ! emin = et (1, 1) DO ik = 1, nks DO ibnd = 1, nbnd emin = MIN (emin, et (ibnd, ik) ) ENDDO ENDDO ! find the minimum across pools CALL mp_min( emin, inter_pool_comm ) emax = et (1, 1) DO ik = 1, nks DO ibnd = 1, nbnd emax = MAX (emax, et (ibnd, ik) ) ENDDO ENDDO ! find the maximum across pools CALL mp_max( emax, inter_pool_comm ) alpha_pv = 2.d0 * (emax - emin) ! avoid zero value for alpha_pv alpha_pv = MAX (alpha_pv, 1.0d-2) ! ! 5) set all the variables needed to use the pattern representation ! ! 5.0) Computes the inverse of each matrix ! ! TEMP TEMP TEMP TEMP: this should not be needed any longer ! modenum = 0 magnetic_sym = .false. CALL find_sym ( nat, tau, ityp, dfftp%nr1, dfftp%nr2, dfftp%nr3, & magnetic_sym, mdum ) sym(:) =.false. sym(1:nsym)=.true. ! ! Here we re-order all rotations in such a way that true sym.ops. ! are the first nsymq; rotations that are not sym.ops. follow ! call smallg_q (xq, modenum, at, bg, nsym, s, ftau, sym, minus_q) nsymq = copy_sym ( nsym, sym ) ! nsymg0 = nsym CALL inverse_s ( ) CALL s_axis_to_cart ( ) nsym = nsymq ! ! the first nsymq matrices are symmetries of the small group of q ! ! 5.1) Finds the variables needeed for the pattern representation ! of the small group of q ! sym(1:nsymg0)=.true. CALL sgam_ph (at, bg, nsymg0, s, irt, tau, rtau, nat, sym) nmodes = 3 * nat ! if minus_q=.t. set_irr will search for ! Sq=-q+G symmetry. On output minus_q=.t. ! if such a symmetry has been found minus_q = (modenum .eq. 0) ! ! BEWARE: In set_irr, smallgq is called ! ! FIXME: workaround for filename mess - needed to find where ! the patterns are tmp_dir_save=tmp_dir if ( lgamma ) tmp_dir=TRIM(tmp_dir)//'_ph0/' ! FIXME END IF (modenum .ne. 0) THEN npertx=1 CALL allocate_pert_d3() CALL set_irr_mode (nat, at, bg, xq, s, invs, nsym, rtau, irt, & irgq, nsymq, minus_q, irotmq, t, tmq, npertx, u, & npert, nirr, gi, gimq, iverbosity, modenum) ELSE IF (nsym > 1) THEN IF(ionode) CALL io_pattern ( nat, fildrho, nirr, npert, u, xqck, tmp_dir, -1 ) call mp_bcast(u, ionode_id, intra_image_comm) call mp_bcast(nirr, ionode_id, intra_image_comm) call mp_bcast(npert, ionode_id, intra_image_comm) call mp_bcast(xqck, ionode_id, intra_image_comm) IF(SUM(ABS(xqck(:)-xq(:))) > 1.d-4) CALL errore('d3_setup', 'Wrong drho for q', 1) npertx = 0 DO irr = 1, nirr npertx = max (npertx, npert (irr) ) ENDDO IF (.not.lgamma) THEN IF(ionode) call io_pattern ( nat, fild0rho, nirrg0, npertg0, ug0, xqck, tmp_dir, -1 ) call mp_bcast(ug0, ionode_id, intra_image_comm) call mp_bcast(nirrg0, ionode_id, intra_image_comm) call mp_bcast(npertg0, ionode_id, intra_image_comm) call mp_bcast(xqck, ionode_id, intra_image_comm) IF(SUM(ABS(xqck(:))) > 1.d-4) CALL errore('d3_setup', 'Wrong drho for Gamma', 2) DO irr = 1, nirrg0 npertx = max (npertx, npertg0 (irr) ) ENDDO ENDIF CALL allocate_pert_d3() CALL set_sym_irr (nat, at, bg, xq, s, invs, nsym, rtau, irt, & irgq, nsymq, minus_q, irotmq, t, tmq, npertx, u, & npert, nirr, gi, gimq, iverbosity) ELSE npertx=1 CALL allocate_pert_d3() CALL set_irr_nosym (nat, at, bg, xq, s, invs, nsym, rtau, & irt, irgq, nsymq, minus_q, irotmq, t, tmq, npertx, u, & npert, nirr, gi, gimq, iverbosity) ENDIF ENDIF IF ( lgamma ) THEN ! nksq = nks ALLOCATE(ikks(nksq), ikqs(nksq)) DO ik=1,nksq ikks(ik) = ik ikqs(ik) = ik ENDDO ! ELSE ! nksq = nks / 2 ALLOCATE(ikks(nksq), ikqs(nksq)) DO ik=1,nksq ikks(ik) = 2 * ik - 1 ikqs(ik) = 2 * ik ENDDO ! END IF ! ! 5.2) Finds the variables needeed for the pattern representation ! of the small group of the crystal ! IF (lgamma) THEN nirrg0 = nirr ELSE ! ! Calculates the variables need for the pattern representation ! for the q=0 symmetries ! CALL set_d3irr ( ) ! ENDIF ! ! FIXME: workaround for filename mess - needed to find where ! the patterns are tmp_dir=tmp_dir_save ! FIXME END npertx = 0 do irr = 1, nirr npertx = max (npertx, npert (irr) ) enddo do irr = 1, nirrg0 npertx = max (npertx, npertg0 (irr) ) enddo ! ! 6) Set non linear core correction stuff ! nlcc_any = ANY ( upf(1:ntyp)%nlcc ) ! IF (nlcc_any) ALLOCATE (drc( ngm, ntyp)) ! ! 7) Sets up variables needed to distribute one loop between pools ! npert_i = 1 npert_f = 3 * nat #ifdef __MPI nlength_w = (3 * nat) / npool nresto = 3 * nat - nlength_w * npool DO ii = 1, npool IF (ii <= nresto) THEN nlength (ii) = nlength_w + 1 ELSE nlength (ii) = nlength_w ENDIF ENDDO npert_i = 1 DO ii = 1, my_pool_id npert_i = npert_i + nlength (ii) ENDDO npert_f = npert_i - 1 + nlength (my_pool_id+1) #endif ! ! 8) Sets up variables needed to calculate only selected ! modes at q=0 --the first index of the third order matrix-- ! IF (q0mode_todo (1) <= 0) THEN DO ii = 1, 3 * nat q0mode (ii) = .TRUE. ENDDO ELSE DO ii = 1, 3 * nat q0mode (ii) = .FALSE. ENDDO ii = 1 DO WHILE (q0mode_todo (ii) > 0) q0mode (q0mode_todo (ii) ) = .TRUE. ii = ii + 1 ENDDO ENDIF ! ! if you want to compute all the modes; and lgamma=.true. ! the calculation can be simplyfied, in this case allmodes ! is set .true. ! allmodes = lgamma .AND. (q0mode_todo (1) <= 0) ! ! Sets up variables needed to write only selected ! modes at q=0 --the first index of the third order matrix-- ! DO ii = 1, 3 * nat wrk = 0.d0 DO nu_i = 1, 3 * nat IF (q0mode (nu_i) ) THEN wrk = wrk + ug0 (ii, nu_i) * CONJG (ug0 (ii, nu_i) ) ENDIF ENDDO wrmode (ii) = .FALSE. IF (wrk > 1.d-8) wrmode (ii) = .TRUE. ENDDO CALL stop_clock ('d3_setup') RETURN END SUBROUTINE d3_setup PHonon/D3/d3matrix.f900000644000700200004540000000403412053145632013601 0ustar marsamoscm! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine d3matrix !----------------------------------------------------------------------- ! ! This routine is driver which computes the symmetrized derivative ! of the dynamical matrix at q and in the star of q. ! The result is written on a iudyn file ! USE ions_base, ONLY : nat, ityp, ntyp => nsp, tau, atm, amass USE run_info, ONLY : title USE kinds, only : DP use pwcom USE symm_base, ONLY : s, irt, invs USE control_flags, ONLY : modenum use phcom use d3com implicit none integer :: nq, isq (48), imq, na, nt, j ! degeneracy of the star of q ! index of q in the star of a given sym.op. ! index of -q in the star of q (0 if not present) ! counter on atoms ! counter on atomic type ! generic counter real (DP) :: sxq (3, 48) ! list of vectors in the star of q ! ! Symmetrizes the dynamical matrix w.r.t. the small group of q ! call d3_symdyn (d3dyn, u, ug0, xq, s, invs, rtau, irt, irgq, at, & bg, nsymq, nat, irotmq, minus_q, npert_i, npert_f) ! ! Generates the star of q ! call star_q (xq, at, bg, nsymg0, s, invs, nq, sxq, isq, imq, .TRUE.) ! ! Write on file information on the system ! write (iudyn, '("Derivative of the force constants")') write (iudyn, '(a)') title write (iudyn, '(i3,i5,i3,6f11.7)') ntyp, nat, ibrav, celldm do nt = 1, ntyp write (iudyn, * ) nt, " '", atm (nt) , "' ", amass (nt) enddo do na = 1, nat write (iudyn, '(2i5,3f15.7)') na, ityp (na) , (tau (j, na) , j = & 1, 3) enddo ! ! Rotates and writes on iudyn the dyn.matrix derivative of the star of q ! call qstar_d3 (d3dyn, at, bg, nat, nsymg0, s, invs, irt, rtau, nq, & sxq, isq, imq, iudyn, wrmode) return end subroutine d3matrix PHonon/D3/drho_cc.f900000644000700200004540000000247212053145632013453 0ustar marsamoscm! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine drho_cc (iflag) !----------------------------------------------------------------------- ! ! Used when non_linear_core_correction are present to change the files ! containing the variation of the charge ! iflag = +1 : ! adds the variation of the core charge to the variation of the ! valence charge ( both for xq.eq.0 and xq.ne.0 ) ! ! iflag = -1 : ! subtracts the variation of the core charge to the variation of ! the total charge --used to set drho and d0rho as they were ! before the first call of drho_cc-- ! USE kinds, only : DP use pwcom use phcom use d3com implicit none integer :: iflag real (DP) :: xq0 (3), scalef if (.not.nlcc_any) return if (iflag.eq. - 1) then iudrho = iudrho-1000 iud0rho=iud0rho-1000 RETURN else scalef = 1.d0 end if xq0 = 0.d0 call drho_drc (iud0rho, ug0, xq0, d0rc, scalef) if (.not.lgamma) call drho_drc (iudrho, u, xq, drc, scalef) return end subroutine drho_cc PHonon/D3/d3com.f900000644000700200004540000000737712053145632013070 0ustar marsamoscm! ! Copyright (C) 2001-2003 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! ! Common for d3toten ! module g0aux USE kinds, only: DP real(DP), pointer:: vlocg0(:,:) ! local potential at q+G for q=0 complex(DP), pointer:: vkb0 (:,:) ! contains beta functions at q=0 complex(DP), pointer:: d0rc(:,:)! contain the rhoc for q=0 end module g0aux ! ! the units of the files and the record lengths ! module units_d3 integer:: iudqwf, &! the unit with | Pc d/du(q) psi_{k+q} > iud0qwf, &! the unit with | Pc d/du(0) psi_{k+q} > iud0rho ! the unit where q=0 delta rho is written end module units_d3 ! ! the name of the files ! module d0rho character(len=256) :: fild0rho end module d0rho ! ! the variable needed to describe the patterns when q=0 ! module modesg0 USE kinds, only: DP integer :: nsymg0, &! the number of symmetries of the crystal nirrg0 ! the number of irreducible representation ! integer, pointer :: npertg0(:) ! the number of perturbations per IR complex(DP), pointer :: ug0(:,:), tg0(:,:,:,:) ! ug0: transformation modes patterns ! tg0: the symmetry in the base of pattern (q=0) end module modesg0 ! ! third order dynamical matrices (auxiliary) ! module d3aux USE kinds, only: DP complex(DP), allocatable :: & d3dyn_aux1(:,:,:), d3dyn_aux2(:,:,:), d3dyn_aux3(:,:,:), & d3dyn_aux4(:,:,:), d3dyn_aux5(:,:,:), d3dyn_aux6(:,:,:), & d3dyn_aux7(:,:,:), d3dyn_aux8(:,:,:), d3dyn_aux9(:,:,:) end module d3aux ! ! third order dynamical matrix ! module thirdorder USE kinds, only: DP complex(DP), allocatable :: d3dyn(:,:,:) ! third order dynamical matrix complex(DP), allocatable :: psidqvpsi(:,:) ! real(DP) :: ethr_ph ! eigenvalues convergence threshold real(DP), allocatable :: ef_sh(:) ! E_Fermi shift integer :: istop logical :: wraux, recv end module thirdorder ! ! test variables ! module testvar USE kinds, only: DP real(DP) :: testreal(50) integer :: testint(50) logical :: testflag(50) end module testvar ! ! the units of the files and the record lengths ! module units_d3ph integer :: & iuef, &! unit with ef_sh iupdqvp, &! unit with iupd0vp, &! unit with lrpdqvp, &! length of iudpdvp_1, &! unit with iudpdvp_2, &! unit with iudpdvp_3, &! unit with lrdpdvp ! length of records end module units_d3ph ! ! In the parallel version of the program some loop on perturbations ! may be split betweem pools. npert_i and npert_f are the initial ! and final value for a counter on the modes to be split among pools ! module npert_mod integer :: & npert_i, &! starting value for the mode counter npert_f ! final value for the mode counter end module npert_mod ! ! Variables used for computing and writing only selected modes at q=0 ! --the first index of the dthird matrix-- ! module q0modes integer :: q0mode_todo(300) ! list of the q=0 modes to be computed ! logical :: & q0mode(300), &! if .true. this mode is to be computed wrmode(300), &! if .true. this mode is to be written allmodes ! it is .true. if you are at gamma and you ! want to compute all the modes end module q0modes module d3com use g0aux use units_d3 use units_d3ph use d0rho use d3aux use thirdorder use testvar use modesg0 use npert_mod use q0modes end module d3com PHonon/D3/drhod2v.f900000644000700200004540000000327112053145632013420 0ustar marsamoscm! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine drhod2v !----------------------------------------------------------------------- ! It calls the routines which calculate the term containing the first ! variation of the charge and the secon variation of the potential with ! respect to the perturbation. ! d0rhod2v: contains the terms depending on the first variation of the c ! with respect to a perturbaation at q=0 ! dqrhod2v: contains the terms depending on the first variation of the c ! with respect to a perturbaation at a generic q ! The variation of the charge can be read from a file or calculated dire ! --this last option is to be used for testing pourposes-- ! USE ions_base, ONLY : nat USE kinds, only : DP USE fft_base, ONLY : dfftp use pwcom use phcom use d3com ! implicit none integer :: irr, irr1, imode0, ipert, ir real (DP) :: xq0 (3) complex (DP), allocatable :: drhoscf (:) ! the change of density due to perturbations allocate (drhoscf( dfftp%nnr)) call read_ef if (.not.allmodes) then do ipert = 1, 3 * nat call davcio_drho (drhoscf, lrdrho, iudrho, ipert, - 1) call dqrhod2v (ipert, drhoscf) enddo endif do ipert = 1, 3 * nat if (q0mode (ipert) ) then call davcio_drho (drhoscf, lrdrho, iud0rho, ipert, - 1) call d0rhod2v (ipert, drhoscf) endif enddo deallocate (drhoscf) return end subroutine drhod2v PHonon/D3/Makefile0000644000700200004540000000334712053145632013174 0ustar marsamoscm# Makefile for 3rd derivative calculations - D3 include ../../make.sys # location of needed modules MODFLAGS= $(MOD_FLAG)../../iotk/src $(MOD_FLAG)../../Modules \ $(MOD_FLAG)../../PW/src $(MOD_FLAG)../../PHonon/PH $(MOD_FLAG). LIBOBJS = ../../flib/ptools.a ../../flib/flib.a ../../clib/clib.a ../../iotk/src/libiotk.a D3OBJS = \ allocate_d3.o \ allocate_pert_d3.o \ bcast_d3_input.o \ ch_psi_all2.o \ close_open.o \ d0rhod2v.o \ d2mxc.o \ d3_exc.o \ d3_init.o \ d3_readin.o \ d3_recover.o \ d3_setup.o \ d3_summary.o \ d3_symdyn.o \ d3_symdynph.o \ d3_valence.o \ d3com.o \ d3dyn_cc.o \ d3ionq.o \ d3matrix.o \ d3toten.o \ d3vrho.o \ davcio_drho2.o \ dpsi_corr.o \ dpsidpsidv.o \ dpsidvdpsi.o \ dqrhod2v.o \ drho_cc.o \ drho_drc.o \ drhod2v.o \ dvdpsi.o \ dvscf.o \ gen_dpdvp.o \ gen_dwfc.o \ incdrhoscf2.o \ openfild3.o \ print_clock_d3.o \ psymd0rho.o \ qstar_d3.o \ read_ef.o \ rotate_and_add_d3.o \ set_d3irr.o \ set_efsh.o \ set_sym_irr.o \ solve_linter_d3.o \ stop_d3.o \ sym_def1.o \ symd0rho.o \ trntnsc_3.o \ w_1gauss.o \ write_aux.o \ write_d3dyn.o \ write_igk.o \ writed3dyn_5.o PHOBJS = ../../PHonon/PH/libph.a PWOBJS = ../../PW/src/libpw.a QEMODS = ../../Modules/libqemod.a TLDEPS= bindir mods libs pw TLDEPS2 = phonon all : tldeps tldeps2 d3.x d3.x : $(D3OBJS) $(PHOBJS) $(PWOBJS) $(QEMODS) $(LIBOBJS) $(LD) $(LDFLAGS) -o d3.x $(D3OBJS) \ $(PHOBJS) $(PWOBJS) $(QEMODS) $(LIBOBJS) $(LIBS) - ( cd ../../bin ; ln -fs ../PHonon/D3/d3.x . ) tldeps: test -n "$(TLDEPS)" && ( cd ../.. ; $(MAKE) $(MFLAGS) $(TLDEPS) || exit 1) || : tldeps2: test -n "$(TLDEPS2)" && ( cd ../ ; $(MAKE) $(MFLAGS) $(TLDEPS2) || exit 1) || : clean : - /bin/rm -f d3.x *.o *~ *.F90 *.d *.i *.mod *.L - /bin/rm -f ../../bin/d3.x include make.depend PHonon/D3/trntnsc_3.f900000644000700200004540000000416512053145632013770 0ustar marsamoscm! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine trntnsc_3 (phi, at, bg, iflg) !----------------------------------------------------------------------- ! ! trasforms a COMPLEX third order tensor !(like the derivative of the dynamical matrix) ! from crystal to cartesian axis (iflg >= 1) or viceversa (iflg <= -1) ! USE kinds, only : DP implicit none integer :: iflg ! input: gives the versus of the trans. complex (DP) :: phi (3, 3, 3) ! inp/out: the matrix to transform real (DP) :: at (3, 3), bg (3, 3) ! input: the direct lattice vectors ! input: the reciprocal lattice integer :: i, j, k, l, m, n ! ! counters on polarizations ! complex (DP) :: wrk (3, 3, 3) ! a work array if (iflg.gt.0) then ! ! forward transformation (crystal to cartesian axis) ! call zcopy (27, phi, 1, wrk, 1) do m = 1, 3 do i = 1, 3 do j = 1, 3 phi (m, i, j) = (0.d0, 0.d0) do n = 1, 3 do k = 1, 3 do l = 1, 3 phi (m, i, j) = phi (m, i, j) + wrk (n, k, l) * bg (i, k) & * bg (j, l) * bg (m, n) enddo enddo enddo enddo enddo enddo else ! ! backward transformation (cartesian to crystal axis) ! do m = 1, 3 do i = 1, 3 do j = 1, 3 wrk (m, i, j) = (0.d0, 0.d0) do n = 1, 3 do k = 1, 3 do l = 1, 3 wrk (m, i, j) = wrk (m, i, j) + phi (n, k, l) * at (k, i) & * at (l, j) * at (n, m) enddo enddo enddo enddo enddo enddo call zcopy (27, wrk, 1, phi, 1) endif return end subroutine trntnsc_3 PHonon/D3/d3toten.f900000644000700200004540000002243012053145632013426 0ustar marsamoscm! ! Copyright (C) 2001-2009 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- program d3toten !----------------------------------------------------------------------- ! use pwcom use phcom use d3com USE ions_base, ONLY : nat, ityp, ntyp => nsp, zv, tau USE io_global, ONLY : stdout use io_files, ONLY : prefix use control_flags, ONLY : gamma_only USE mp_global, ONLY : mp_startup USE environment, ONLY : environment_start implicit none character(len=9) :: cdate, ctime, code = 'D3TOTEN' integer :: nu_i, nu_i0, irecv real (DP) :: t0, t1, get_clock ! ! gamma_only = .false. all_done=.false. ! ! Initialize MPI, clocks, print initial messages ! #ifdef __MPI CALL mp_startup ( ) #endif CALL environment_start ( code ) ! ! Initialization routines ! call d3_readin call allocate_d3 call d3_setup call d3_summary call openfild3 call d3_init call print_clock ('D3TOTEN') ! ! Used for testing purposes: if wraux=.true. it writes ! different terms of the third derivative matrix in different files. ! if (wraux) call write_aux (1) d3dyn(:,:,:) = (0.d0, 0.d0) ! nu_i0 = 1 if (recv) then ! ! If recv.eq.true. this is a recover run ! call d3_recover (irecv, - 1) WRITE( stdout, * ) ' Recover Run index:', irecv if (irecv.ge.401.and.irecv.lt.499) then nu_i0 = irecv - 400 goto 304 else goto (301, 302, 303, 304, 305, 306, 307, 308, 309, 310, 311, & 312, 313) irecv endif endif ! ! Non-selfconsistent calculation of the wavefunctions ! write( stdout, '(/,5x,"Nscf calculating of the perturbed wavefunctions")') ! ! It calculates the variation of wavefunctions | d/du(q) psi(k) > ! t0 = get_clock ('D3TOTEN') if (.not.lgamma) then ! WRITE( stdout, '(/,5x,"calling gen_dwfc(1)")') write( stdout, '(/,5x,"Calculating for the wavevector q")') call gen_dwfc (1) call d3_recover (1, + 1) t1 = get_clock ('D3TOTEN') - t0 t0 = get_clock ('D3TOTEN') WRITE( stdout, '(5x,"gen_dwfc(1) cpu time:",f9.2, & & " sec Total time:",f12.2," sec")') t1, t0 endif if (istop.eq.1) stop ! ! It calculates the variation of wavefunctions | d/du(q=0) psi(k) > ! 301 continue ! WRITE( stdout, '(/,5x,"calling gen_dwfc(3)")') write( stdout, '(/,5x,"Calculating for the wavevector q=0 at the original k-points")') call gen_dwfc (3) call d3_recover (2, + 1) t1 = get_clock ('D3TOTEN') - t0 t0 = get_clock ('D3TOTEN') WRITE( stdout, '(5x,"gen_dwfc(3) cpu time:",f9.2, & & " sec Total time:",f12.2," sec")') t1, t0 if (istop.eq.2) stop ! ! It calculates the variation of wavefunctions | d/du(q=0) psi(k+q) > ! to be used for the terms < dpsi | dpsi > ! 302 continue if (.not.lgamma) then write( stdout, '(/,5x,"Calculating for the wavevector q=0 at the (k+q)-points")') WRITE( stdout, '(/,5x,"calling gen_dwfc(2)")') call gen_dwfc (2) call d3_recover (3, + 1) t1 = get_clock ('D3TOTEN') - t0 t0 = get_clock ('D3TOTEN') WRITE( stdout, '(5x,"gen_dwfc(2) cpu time:",f9.2, & & " sec Total time:",f12.2," sec")') t1, t0 endif write( stdout, '(/,5x,"Finished the ncf calculation of the perturbed wavefunctions")') if (istop.eq.3) stop ! ! It writes on files terms of the type: , that ! will be used for the metallic case ! 303 continue WRITE( stdout, '(/,5x,"calling gen_dpdvp")') call gen_dpdvp call d3_recover (4, + 1) t1 = get_clock ('D3TOTEN') - t0 t0 = get_clock ('D3TOTEN') WRITE( stdout, '(5x,"gen_dpdvp cpu time:",f9.2, & & " sec Total time:",f12.2," sec")') t1, t0 if (istop.eq.4) stop ! ! It calculates the term < dpsi| dH | dpsi > ! 304 continue WRITE( stdout, '(/,5x,"Calculating the matrix elements ")') do nu_i = nu_i0, 3 * nat if (q0mode (nu_i) ) then WRITE( stdout, '(/,5x,"calling dpsidvdpsi:",i3)') nu_i call dpsidvdpsi (nu_i) call d3_recover (401 + nu_i, + 1) t1 = get_clock ('D3TOTEN') - t0 t0 = get_clock ('D3TOTEN') WRITE( stdout, '(5x,"dpsidvdpsi",i3," cpu time:",f9.2, & & " sec Total time:",f12.2," sec")') nu_i, t1, t0 if (istop.gt.400.and.nu_i.eq. (istop - 400) ) stop endif enddo call d3_recover (5, + 1) if (istop.eq.5) stop ! ! It calculates the term < dpsi| dpsi > < psi | dH | psi> ! 305 continue WRITE( stdout, '(/,5x,"Calculating the matrix elements < psi|dH|psi> ")') WRITE( stdout, '(/,5x,"calling dpsidpsidv")') call dpsidpsidv call d3_recover (6, + 1) t1 = get_clock ('D3TOTEN') - t0 t0 = get_clock ('D3TOTEN') WRITE( stdout, '(5x,"dpsidpsidv cpu time:",f9.2, & & " sec Total time:",f12.2," sec")') t1, t0 if (istop.eq.6) stop ! ! It calculates the term drho * d2V ! 306 continue WRITE( stdout, '(/,5x,"Calculating the matrix elements ")') WRITE( stdout, '(/,5x,"calling drhod2v")') call drhod2v call d3_recover (7, + 1) t1 = get_clock ('D3TOTEN') - t0 t0 = get_clock ('D3TOTEN') WRITE( stdout, '(5x,"drhod2v cpu time:",f9.2, & & " sec Total time:",f12.2," sec")') t1, t0 if (istop.eq.7) stop ! ! It calculates the term rho * d3V ! 307 continue WRITE( stdout, '(/,5x,"Calculating the matrix elements ")') WRITE( stdout, '(/,5x,"calling d3vrho")') call d3vrho call d3_recover (8, + 1) t1 = get_clock ('D3TOTEN') - t0 t0 = get_clock ('D3TOTEN') WRITE( stdout, '(5x,"d3vrho cpu time:",f9.2, & & " sec Total time:",f12.2," sec")') t1, t0 if (istop.eq.8) stop ! ! It calculates the contribution due to ionic term ! 308 continue WRITE( stdout, '(/,5x,"Calculating the Ewald contribution")') WRITE( stdout, '(/,5x,"calling d3ionq")') call d3ionq (nat, ntyp, ityp, zv, tau, alat, omega, xq, at, bg, g, & gg, ngm, gcutm, nmodes, u, ug0, npert_i, npert_f, q0mode, d3dyn) call d3_recover (9, + 1) t1 = get_clock ('D3TOTEN') - t0 t0 = get_clock ('D3TOTEN') WRITE( stdout, '(5x,"d3ionq cpu time:",f9.2, & & " sec Total time:",f12.2," sec")') t1, t0 if (istop.eq.9) stop ! ! In the metallic case some additional terms are needed ! 309 continue WRITE( stdout, '(/,5x,"Calculating the valence contribution")') WRITE( stdout, '(/,5x,"calling d3_valence")') call d3_valence call d3_recover (10, + 1) t1 = get_clock ('D3TOTEN') - t0 t0 = get_clock ('D3TOTEN') WRITE( stdout, '(5x,"d3_valence cpu time:",f9.2, & & " sec Total time:",f12.2," sec")') t1, t0 if (istop.eq.10) stop ! ! drho_cc(+1) adds to the variation or the charge -written on a file- ! the variation of the core charge. The variation of the charge, ! modified this way is used by the routines d3_exc and d3dyn_cc. ! drho_cc(-1) restores drho as it was before (useless) ! 310 continue WRITE( stdout, '(/,5x,"calling drho_cc(+1)")') call drho_cc ( + 1) call d3_recover (11, + 1) t1 = get_clock ('D3TOTEN') - t0 t0 = get_clock ('D3TOTEN') WRITE( stdout, '(5x,"drho_cc(+1) cpu time:",f9.2, & & " sec Total time:",f12.2," sec")') t1, t0 ! ! It calculates d3Ei * drho * drho * drho, where drho is the variation ! of the charge and d3Ei is the third derivative of the ! Kohn-Sham-Energy term depending on the charge density. ! 311 continue WRITE( stdout, '(/,5x,"Calculating the exchange-correlation contribution")') WRITE( stdout, '(/,5x,"calling d3_exc")') call d3_exc call d3_recover (12, + 1) t1 = get_clock ('D3TOTEN') - t0 t0 = get_clock ('D3TOTEN') WRITE( stdout, '(5x,"d3_exc cpu time:",f9.2, & & " sec Total time:",f12.2," sec")') t1, t0 ! ! It calculates additional terms due to non_linear-core-corrections ! 312 continue WRITE( stdout, '(/,5x,"Calculating the core-correction contribution")') WRITE( stdout, '(/,5x,"calling d3dyn_cc")') call d3dyn_cc call d3_recover (13, + 1) t1 = get_clock ('D3TOTEN') - t0 t0 = get_clock ('D3TOTEN') WRITE( stdout, '(5x,"d3dyn_cc cpu time:",f9.2, & & " sec Total time:",f12.2," sec")') t1, t0 ! ! drho is restored as it was before ! ! WRITE( stdout,'(/,5x,"calling drho_cc(-1)")') ! call drho_cc(-1) ! t1 = get_clock('D3TOTEN') - t0 ! t0 = get_clock('D3TOTEN') ! WRITE( stdout,'(5x,"drho_cc(-1) time: ",f12.2, ! + " sec Total time:",f12.2," sec")') t1,t0 if (wraux) call write_aux (2) ! ! Symmetrizes d3dyn, calculates the q in the star and writes the result ! for every q on a file. ! 313 continue WRITE( stdout, '(/,5x,"Symmetrizing and writing the tensor to disc")') WRITE( stdout, '(/,5x,"calling d3matrix")') call d3matrix t1 = get_clock ('D3TOTEN') - t0 t0 = get_clock ('D3TOTEN') WRITE( stdout, '(5x,"d3matrix cpu time:",f9.2, & & " sec Total time:",f12.2," sec")') t1, t0 if (wraux) call write_aux (3) call stop_d3 (.true.) end program d3toten PHonon/D3/print_clock_d3.f900000644000700200004540000000272612053145632014751 0ustar marsamoscm! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! subroutine print_clock_d3 USE io_global, ONLY : stdout use d3com implicit none WRITE( stdout, * ) call print_clock ('D3TOTEN') call print_clock ('d3_setup') call print_clock ('phq_init') WRITE( stdout, * ) call print_clock ('solve_linter') call print_clock ('ortho') call print_clock ('cgsolve') call print_clock ('incdrhoscf') call print_clock ('dv_of_drho') #ifdef __MPI call print_clock ('psymdvscf') call print_clock ('psymd0rho') #else call print_clock ('symdvscf') #endif WRITE( stdout, * ) call print_clock ('cgsolve') call print_clock ('ch_psi') WRITE( stdout, * ) call print_clock ('ch_psi') call print_clock ('h_psiq') call print_clock ('last') WRITE( stdout, * ) call print_clock ('h_psiq') call print_clock ('firstfft') call print_clock ('product') call print_clock ('secondfft') WRITE( stdout, * ) WRITE( stdout, * ) ' General routines' call print_clock ('calbec') call print_clock ('fft') call print_clock ('ffts') call print_clock ('fftw') call print_clock ('cinterpolate') call print_clock ('davcio') WRITE( stdout, * ) #ifdef __MPI WRITE( stdout, * ) ' Parallel routines' call print_clock ('reduce') #endif return end subroutine print_clock_d3 PHonon/D3/dvscf.f900000644000700200004540000000711312053145632013154 0ustar marsamoscm! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine dvscf (nu_i, dvloc, xq_x) !----------------------------------------------------------------------- ! ! It reads the variation of the charge density from a file and ! calculates the variation of the local part of the variation of the ! K-S potential. ! USE ions_base, ONLY : nat, ityp, tau USE kinds, ONLY : DP USE fft_base, ONLY : dfftp USE fft_interfaces, ONLY : fwfft, invfft use pwcom USE uspp_param, ONLY: upf use phcom use d3com ! implicit none integer :: nu_i ! input: mode under consideration real (DP) :: xq_x (3) ! input: coordinates of the q point complex (DP) :: dvloc (dfftp%nnr) ! output: local part of the variation ! of the K_S potential ! ! Local variables ! integer :: iudrho_x, ig, ir, mu, na, nt ! unit containing the charge variation ! countes real (DP) :: qg2, gtau ! the modulus of (q+G)^2 ! auxiliary variable: g*tau complex (DP) :: guexp ! auxiliary variable: g*u*exp(gtau) real (DP), pointer :: vloc_x (:,:) ! the local potential at G+q complex (DP), pointer :: u_x(:,:), drc_x (:,:) complex (DP), allocatable :: aux1 (:), aux2 (:) ! the transformation modes patterns ! contain drho_core for all atomic types logical :: q_eq_zero ! true if xq equal zero allocate (aux1( dfftp%nnr)) allocate (aux2( dfftp%nnr)) q_eq_zero = xq_x(1) == 0.d0 .and. xq_x(2) == 0.d0 .and. xq_x(3) == 0.d0 if (q_eq_zero) then u_x => ug0 if (nlcc_any) drc_x => d0rc vloc_x => vlocg0 iudrho_x = iud0rho else u_x => u if (nlcc_any) drc_x => drc vloc_x => vlocq iudrho_x = iudrho endif call davcio_drho (aux2, lrdrho, iudrho_x, nu_i, - 1) ! call dv_of_drho (nu_i, aux2(1), .true.) ! dvloc = aux2(:) ! deallocate (aux1, aux2) ! return dvloc (:) = aux2(:) * dmuxc(:,1,1) CALL fwfft ('Dense', aux2, dfftp) aux1 (:) = (0.d0, 0.d0) do ig = 1, ngm qg2 = (g(1,ig)+xq_x(1))**2 + (g(2,ig)+xq_x(2))**2 + (g(3,ig)+xq_x(3))**2 if (qg2 > 1.d-8) then aux1(nl(ig)) = e2 * fpi * aux2(nl(ig)) / (tpiba2 * qg2) endif enddo if (nlcc_any) aux2 (:) = (0.d0, 0.d0) do na = 1, nat mu = 3 * (na - 1) if (abs(u_x(mu+1,nu_i)) + abs(u_x(mu+2,nu_i)) + & abs(u_x(mu+3,nu_i)) > 1.0d-12) then nt = ityp (na) do ig = 1, ngm gtau = tpi * ( (g(1,ig) + xq_x(1)) * tau(1,na) + & (g(2,ig) + xq_x(2)) * tau(2,na) + & (g(3,ig) + xq_x(3)) * tau(3,na) ) guexp = tpiba * ( (g(1,ig) + xq_x(1)) * u_x(mu+1,nu_i) + & (g(2,ig) + xq_x(2)) * u_x(mu+2,nu_i) + & (g(3,ig) + xq_x(3)) * u_x(mu+3,nu_i) ) * & (0.d0,-1.d0) * CMPLX(cos(gtau),-sin(gtau),kind=DP) aux1 (nl(ig)) = aux1 (nl(ig)) + vloc_x (ig,nt) * guexp if (upf(nt)%nlcc) then aux2 (nl(ig)) = aux2 (nl(ig)) + drc_x(ig,nt) * guexp end if enddo endif enddo CALL invfft ('Dense', aux1, dfftp) dvloc (:) = dvloc(:) + aux1 (:) if (nlcc_any) then CALL invfft ('Dense', aux2, dfftp) dvloc (:) = dvloc(:) + aux2 (:) * dmuxc(:,1,1) endif if (doublegrid) call cinterpolate (dvloc, dvloc, - 1) deallocate (aux1) deallocate (aux2) return end subroutine dvscf PHonon/D3/d3vrho.f900000644000700200004540000001631012053145632013253 0ustar marsamoscm! ! Copyright (C) 2001-2006 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !---------------------------------------------------------------------- subroutine d3vrho() !----------------------------------------------------------------------- ! ! This routine calculates the electronic term: ! of the third order dynamical matrix. ! USE kinds, ONLY : DP USE constants, ONLY : tpi USE ions_base, ONLY : nat, ityp, ntyp => nsp, tau USE uspp, ONLY : dvan USE scf, ONLY : rho USE gvect, ONLY : g, ngm, nl, igtongl USE wvfct, ONLY : npw, npwx, nbnd, igk, wg USE vlocal, ONLY : vloc USE klist, ONLY : xk USE cell_base, ONLY : omega, tpiba, tpiba2 USE uspp_param, ONLY : nh USE wavefunctions_module, ONLY : evc USE io_files, ONLY : iunigk USE mp_global, ONLY : inter_pool_comm, intra_pool_comm USE mp, ONLY : mp_sum USE fft_base, ONLY : dfftp USE fft_interfaces, ONLY : fwfft USE phcom USE d3com ! implicit none integer :: icart, jcart, kcart, na_i, na_j, na_k, na, ng, ir, nt, & ik, ikk, ig, ibnd, ikb, jkb, ios, igg, ia ! counters real (DP) :: gtau, fac, wgg ! the product G*\tau_s ! auxiliary variable ! the true weight of a K point complex (DP) :: alpha (8), zdotc, work complex (DP), allocatable :: d3dynwrk (:,:,:), d3dynwrk2 (:,:,:), & rhog (:), work1 (:,:), work2 (:,:), work3 (:) allocate (rhog( dfftp%nnr)) allocate (d3dynwrk( 3 * nat, 3 * nat, 3 * nat)) allocate (d3dynwrk2(3 * nat, 3 * nat, 3 * nat)) allocate (work1( npwx, 3)) allocate (work2( npwx, 3)) allocate (work3( npwx)) d3dynwrk (:,:,:) = (0.d0, 0.d0) do ir = 1, dfftp%nnr rhog (ir) = CMPLX(rho%of_r (ir, 1), 0.d0,kind=DP) enddo CALL fwfft ('Dense', rhog, dfftp) ! ! Contribution deriving from the local part of the potential ! do na_i = npert_i, npert_f na = (na_i - 1) / 3 + 1 icart = na_i - 3 * (na - 1) do jcart = 1, 3 na_j = 3 * (na - 1) + jcart do kcart = 1, 3 na_k = 3 * (na - 1) + kcart do ng = 1, ngm gtau = tpi * (g (1, ng) * tau (1, na) + g (2, ng) * tau (2, na) & + g (3, ng) * tau (3, na) ) fac = vloc (igtongl (ng), ityp (na) ) * tpiba2 * tpiba * omega *& (DBLE (rhog (nl (ng) ) ) * sin (gtau) + & AIMAG (rhog (nl (ng) ) ) * cos (gtau) ) d3dynwrk (na_i, na_j, na_k) = d3dynwrk (na_i, na_j, na_k) + & fac * g (icart, ng) * g (jcart, ng) * g (kcart, ng) enddo enddo enddo enddo #ifdef __MPI call mp_sum ( d3dynwrk, intra_pool_comm ) #endif ! ! Non local Kleinman-Bylander potential contribution ! rewind (unit = iunigk) do ik = 1, nksq read (iunigk, err = 100, iostat = ios) npw, igk if (lgamma) then ikk = ik else read (iunigk, err = 200, iostat = ios) npwq, igkq ikk = 2 * ik - 1 endif 100 call errore ('d3vrho', 'reading igk', abs (ios) ) 200 call errore ('d3vrho', 'reading igkq', abs (ios) ) call davcio (evc, lrwfc, iuwfc, ikk, - 1) call init_us_2 (npw, igk, xk (1, ikk), vkb0) do kcart = 1, 3 do icart = 1, 3 do jcart = 1, 3 do ibnd = 1, nbnd_occ (ikk) wgg = wg (ibnd, ikk) do ig = 1, npw work3 (ig) = evc (ig, ibnd) * tpiba * g (icart, igk (ig) )& * tpiba * g (jcart, igk (ig) ) * tpiba * g (kcart, igk (ig) ) work2 (ig, 1) = evc (ig, ibnd) * tpiba * g (icart, igk (ig) ) & * tpiba * g (jcart, igk (ig) ) work2 (ig, 2) = evc (ig, ibnd) * tpiba * g (jcart, igk (ig) ) & * tpiba * g (kcart, igk (ig) ) work2 (ig, 3) = evc (ig, ibnd) * tpiba * g (kcart, igk (ig) ) & * tpiba * g (icart, igk (ig) ) work1 (ig, 1) = evc (ig, ibnd) * tpiba * g (kcart, igk (ig) ) work1 (ig, 2) = evc (ig, ibnd) * tpiba * g (icart, igk (ig) ) work1 (ig, 3) = evc (ig, ibnd) * tpiba * g (jcart, igk (ig) ) enddo jkb=0 do nt = 1, ntyp do na = 1, nat if (ityp (na) == nt) then na_k = 3 * (na - 1) + kcart na_i = 3 * (na - 1) + icart na_j = 3 * (na - 1) + jcart do ikb = 1, nh (nt) jkb=jkb+1 alpha (1) = zdotc (npw, work3, 1, vkb0(1,jkb), 1) alpha (2) = zdotc (npw, vkb0(1,jkb), 1, evc (1, ibnd), 1) alpha (3) = zdotc (npw,work1(1, 1),1,vkb0(1,jkb),1) alpha (4) = zdotc (npw,vkb0(1,jkb),1,work2(1, 1),1) alpha (5) = zdotc (npw,work1(1, 2),1,vkb0(1,jkb),1) alpha (6) = zdotc (npw,vkb0(1,jkb),1,work2(1, 2),1) alpha (7) = zdotc (npw,work1(1, 3),1,vkb0(1,jkb),1) alpha (8) = zdotc (npw,vkb0(1,jkb),1,work2(1, 3),1) #ifdef __MPI call mp_sum ( alpha, intra_pool_comm ) #endif d3dynwrk (na_k, na_i, na_j) = d3dynwrk (na_k, na_i, na_j) - & 2.0d0 * dvan(ikb,ikb,nt) * wgg * & AIMAG(alpha(1)*alpha(2) + alpha(3)*alpha(4) +& alpha(5)*alpha(6) + alpha(7)*alpha(8)) enddo endif enddo enddo enddo enddo enddo enddo enddo #ifdef __MPI call mp_sum( d3dynwrk, inter_pool_comm ) #endif ! ! The dynamical matrix was computed in cartesian axis and now we put ! it on the basis of the modes ! d3dynwrk2(:,:,:) = (0.d0, 0.d0) do na_k = npert_i, npert_f if (q0mode (na_k) ) then do na_i = 1, 3 * nat do na_j = 1, 3 * nat work = (0.d0, 0.d0) do kcart = 1, 3 * nat do icart = 1, 3 * nat do jcart = 1, 3 * nat work = work + ug0 (kcart, na_k) * CONJG(u (icart, na_i) ) & * d3dynwrk (kcart, icart, jcart) * u (jcart, na_j) enddo enddo enddo d3dynwrk2 (na_k, na_i, na_j) = work enddo enddo endif enddo #ifdef __MPI call mp_sum( d3dynwrk2, inter_pool_comm ) #endif d3dyn (:,:,:) = d3dyn (:,:,:) + d3dynwrk2 (:,:,:) d3dyn_aux1(:,:,:) = d3dynwrk2 (:,:,:) deallocate (work1) deallocate (work2) deallocate (work3) deallocate (d3dynwrk2) deallocate (d3dynwrk) deallocate (rhog) return end subroutine d3vrho PHonon/D3/d3_recover.f900000644000700200004540000000273112053145632014103 0ustar marsamoscm! ! Copyright (C) 2001-2003 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- SUBROUTINE d3_recover (ilab, isw) !----------------------------------------------------------------------- ! ! isw = +1 Writes d3dyn in a file for possible recover ! isw = -1 Starts a recover run ! USE pwcom USE phcom USE d3com USE io_global, ONLY : ionode USE mp, ONLY: mp_bcast USE io_files, ONLY : seqopn ! IMPLICIT NONE ! INTEGER :: ilab, isw INTEGER :: root = 0 LOGICAL :: exst iunrec = 98 IF (isw.EQ.1) THEN ! IF ( .NOT. ionode ) RETURN CALL seqopn (iunrec, 'recv_d3', 'unformatted', exst) IF (ilab.LE.4) THEN WRITE (iunrec) ilab ELSE WRITE (iunrec) ilab, d3dyn ENDIF CLOSE (unit = iunrec, status = 'keep') ELSEIF (isw.EQ. - 1) THEN ! IF ( ionode ) THEN ! CALL seqopn (iunrec, 'recv_d3', 'unformatted', exst) READ (iunrec) ilab IF (ilab.GE.5) THEN REWIND (iunrec) READ (iunrec) ilab, d3dyn ENDIF ! CLOSE (unit = iunrec, status = 'keep') ! END IF ! CALL mp_bcast (d3dyn, root) CALL mp_bcast (ilab, root) ! ENDIF RETURN END SUBROUTINE d3_recover PHonon/D3/read_ef.f900000644000700200004540000000163612053145632013440 0ustar marsamoscm! ! Copyright (C) 2001-2003 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !---------------------------------------------------------------------- SUBROUTINE read_ef() !----------------------------------------------------------------------- ! ! Reads the shift of the Fermi Energy ! USE pwcom USE d3com USE io_global, ONLY : ionode, ionode_id USE mp, ONLY : mp_bcast ! IMPLICIT NONE ! INTEGER :: ios ! IF (degauss == 0.d0 ) RETURN ! IF ( ionode ) THEN ! REWIND (unit = iuef) READ (iuef, err = 100, iostat = ios) ef_sh ! ! END IF 100 CALL mp_bcast(ios, ionode_id) CALL errore ('d3_valence', 'reading iuef', ABS (ios) ) CALL mp_bcast( ef_sh, ionode_id ) RETURN END SUBROUTINE read_ef PHonon/D3/dvdpsi.f900000644000700200004540000001064512053145632013344 0ustar marsamoscm! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine dvdpsi (nu_i, xq_, dvloc, vkb_, vkbq_, psi_, dvpsi_) !----------------------------------------------------------------------- ! ! Receives in input the variation of the local part of the KS-potential ! and calculates dV(xq_)_KS*psi_ in G_space, for all bands ! USE ions_base, ONLY : nat, ityp, ntyp => nsp USE cell_base, ONLY : tpiba USE fft_base, ONLY : dffts, dfftp USE fft_interfaces, ONLY : fwfft, invfft USE gvect, ONLY : g USE gvecs, ONLY : nls USE wvfct, ONLY : nbnd, npwx, npw, igk use phcom use d3com USE uspp, ONLY : nkb, dvan USE uspp_param, ONLY : nh USE mp_global, ONLY : intra_pool_comm USE mp, ONLY : mp_sum ! implicit none integer :: nu_i ! input: the mode under consideration real (DP) :: xq_ (3) ! input: coordinates of the q point describing the perturbation complex (DP) :: dvloc (dfftp%nnr), psi_ (npwx, nbnd), dvpsi_ (npwx, nbnd) ! input: local part of the KS potential ! input: wavefunction ! output: variation of the KS potential applied to psi_ complex(DP) :: vkb_(npwx,nkb), vkbq_(npwx,nkb) ! ! Local variables ! integer :: na, mu, ig, igg, ir, ibnd, nt, ikb, jkb ! counters complex (DP), pointer :: u_x (:,:) ! the transformation modes patterns complex (DP), allocatable :: aux (:), ps (:,:), wrk2 (:) ! work space complex (DP) , external:: zdotc logical :: q_eq_zero ! allocate (aux( dfftp%nnr)) allocate (ps( 2, nbnd)) allocate (wrk2( npwx)) q_eq_zero = xq_ (1) == 0.d0 .and. xq_ (2) == 0.d0 .and. xq_ (3) == 0.d0 if (q_eq_zero) then u_x => ug0 else u_x => u endif ! do ibnd = 1, nbnd aux (:) = (0.d0, 0.d0) do ig = 1, npw aux (nls (igk (ig) ) ) = psi_ (ig, ibnd) enddo CALL invfft ('Wave', aux, dffts) do ir = 1, dffts%nnr aux (ir) = aux (ir) * dvloc (ir) enddo CALL fwfft ('Wave', aux, dffts) do ig = 1, npwq dvpsi_ (ig, ibnd) = aux (nls (igkq (ig) ) ) enddo enddo ! ! Now the contribution of the non local part in the KB form ! jkb=0 do nt = 1, ntyp do na = 1, nat if (ityp (na).eq.nt) then mu = 3 * (na - 1) do ikb = 1, nh (nt) jkb = jkb+1 if (abs (u_x (mu + 1, nu_i) ) + abs (u_x (mu + 2, nu_i) ) + & abs (u_x (mu + 3, nu_i) ) > 1.0d-12) then ! ! first term: sum_l v_l beta_l(k+q+G) \sum_G' beta^*_l(k+G') (iG'*u) psi ! second term: sum_l E_l(-i(q+G)*u) beta_l(k+q+G)\sum_G'beta^*_l(k+G')ps ! do ig = 1, npw wrk2 (ig) = vkb_(ig,jkb) * & CONJG(CMPLX(0.d0,1.d0,kind=DP) *tpiba * & (g (1, igk (ig) ) * u_x (mu + 1, nu_i) + & g (2, igk (ig) ) * u_x (mu + 2, nu_i) + & g (3, igk (ig) ) * u_x (mu + 3, nu_i) ) ) enddo do ibnd = 1, nbnd ps(1,ibnd) = dvan(ikb,ikb,nt) * & zdotc(npw, wrk2, 1, psi_(1,ibnd), 1) ps(2,ibnd) = dvan(ikb,ikb,nt) * & zdotc(npw,vkb_(1,jkb),1,psi_(1,ibnd),1) enddo ! ! when build is serial this call does nothing, we leave it there ! call mp_sum ( ps, intra_pool_comm ) do ig = 1, npwq wrk2 (ig) = vkbq_(ig,jkb) * CMPLX(0.d0,-1.d0,kind=DP) * tpiba * & ( (g (1, igkq (ig) ) + xq_ (1) ) * u_x (mu+1, nu_i) +& (g (2, igkq (ig) ) + xq_ (2) ) * u_x (mu+2, nu_i) +& (g (3, igkq (ig) ) + xq_ (3) ) * u_x (mu+3, nu_i) ) enddo do ibnd = 1, nbnd call zaxpy(npwq,ps(1,ibnd),vkbq_(1,jkb),1,dvpsi_(1,ibnd),1) call zaxpy(npwq,ps(2,ibnd), wrk2, 1,dvpsi_(1,ibnd),1) enddo endif enddo end if end do end do deallocate (wrk2) deallocate (ps) deallocate (aux) return end subroutine dvdpsi PHonon/D3/d3_symdyn.f900000644000700200004540000000714112053145632013761 0ustar marsamoscm! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine d3_symdyn (d3dyn, u, ug0, xq, s, invs, rtau, irt, irgq, & at, bg, nsymq, nat, irotmq, minus_q, npert_i, npert_f) !----------------------------------------------------------------------- ! ! This routine symmetrize the dynamical matrix written in the basis ! of the modes ! ! USE kinds, only : DP USE mp_global, ONLY : inter_pool_comm, intra_pool_comm USE mp, ONLY : mp_sum implicit none integer :: nat, s (3, 3, 48), irt (48, nat), irgq (48), invs (48), & nsymq, npert_i, npert_f, irotmq ! input: the number of atoms ! input: the symmetry matrices ! input: the rotated of each atom ! input: the small group of q ! input: the inverse of each matrix ! input: the order of the small gro ! input: the symmetry q -> -q+G real (DP) :: xq (3), rtau (3, 48, nat), at (3, 3), bg (3, 3) ! input: the coordinates of q ! input: the R associated at each r ! input: direct lattice vectors ! input: reciprocal lattice vectors logical :: minus_q ! input: if true symmetry sends q-> complex (DP) :: d3dyn (3 * nat, 3 * nat, 3 * nat), & ug0 (3 * nat, 3 * nat), u (3 * nat, 3 * nat) ! inp/out: matrix to symmetr ! input: the q=0 patterns ! input: the patterns integer :: i, j, i1, icart, jcart, kcart, na, nb, nc, mu, nu, om ! counters complex (DP) :: work, wrk (3, 3) ! auxiliary variables complex (DP), allocatable :: phi (:,:,:,:,:,:) ! the dynamical matrix allocate (phi( 3, 3, 3, nat, nat, nat)) ! ! First we transform in the cartesian coordinates ! phi = (0.d0, 0.d0) do i1 = npert_i, npert_f nc = (i1 - 1) / 3 + 1 kcart = i1 - 3 * (nc - 1) do i = 1, 3 * nat na = (i - 1) / 3 + 1 icart = i - 3 * (na - 1) do j = 1, 3 * nat nb = (j - 1) / 3 + 1 jcart = j - 3 * (nb - 1) work = (0.d0, 0.d0) do om = 1, 3 * nat do mu = 1, 3 * nat do nu = 1, 3 * nat work = work + CONJG(ug0 (i1, om) ) * u (i, mu) * & d3dyn (om, mu, nu) * CONJG(u (j, nu) ) enddo enddo enddo phi (kcart, icart, jcart, nc, na, nb) = work enddo enddo enddo #ifdef __MPI call mp_sum( phi, inter_pool_comm ) #endif ! ! Then we transform to the crystal axis ! do nc = 1, nat do na = 1, nat do nb = 1, nat call trntnsc_3 (phi (1, 1, 1, nc, na, nb), at, bg, - 1) enddo enddo enddo ! ! And we symmetrize in this basis ! call d3_symdynph (xq, phi, s, invs, rtau, irt, irgq, nsymq, nat, & irotmq, minus_q) ! ! Back to cartesian coordinates ! do nc = 1, nat do na = 1, nat do nb = 1, nat call trntnsc_3 (phi (1, 1, 1, nc, na, nb), at, bg, + 1) enddo enddo enddo ! ! rewrite the dynamical matrix on the array dyn with dimension 3nat x 3 ! do i1 = 1, 3 * nat nc = (i1 - 1) / 3 + 1 kcart = i1 - 3 * (nc - 1) do i = 1, 3 * nat na = (i - 1) / 3 + 1 icart = i - 3 * (na - 1) do j = 1, 3 * nat nb = (j - 1) / 3 + 1 jcart = j - 3 * (nb - 1) d3dyn (i1, i, j) = phi (kcart, icart, jcart, nc, na, nb) enddo enddo enddo deallocate (phi) return end subroutine d3_symdyn PHonon/D3/write_igk.f900000644000700200004540000000075012053145632014033 0ustar marsamoscm! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! subroutine write_igk ! use pwcom use phcom USE io_files, ONLY : iunigk implicit none if (nksq.ne.1) return rewind (unit = iunigk) write (iunigk) npw, igk if (.not.lgamma) write (iunigk) npwq, igkq return end subroutine write_igk PHonon/D3/d3_summary.f900000644000700200004540000002740112053145632014134 0ustar marsamoscm! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine d3_summary !----------------------------------------------------------------------- ! ! This routine writes on output the quantities which have been read ! from the punch file, and the quantities computed in the d3_setup ! file. ! ! if iverbosity = 0 only a partial summary is done. ! USE kinds, only : DP USE constants, ONLY : amu_ry USE ions_base, ONLY : nat, ityp, ntyp => nsp, atm, tau, amass USE run_info, ONLY : title USE io_global, ONLY : stdout USE symm_base, ONLY : s, sr, sname, ftau USE control_flags, ONLY : iverbosity USE fft_base, ONLY : dffts, dfftp use pwcom use phcom use d3com ! implicit none integer :: i, l, nt, mu, nu, ipol, apol, na, isymq, isym, nsymtot, & ik, ib, irr, imode0, iaux ! generic counter ! counter on angular momenta ! counter on atomic types ! counter on modes ! counter on modes ! counter on polarizations ! counter on polarizations ! counter on atoms ! counter on symmetries ! counter on symmetries ! counter on symmetries ! counter on k points ! counter on beta functions ! counter on irreducible representation ! the first mode real (DP) :: ft1, ft2, ft3, xkg (3) ! fractionary translation ! k point in crystal coordinates WRITE( stdout, 100) title, ibrav, alat, omega, nat, ntyp, & ecutwfc, ecutwfc * dual 100 format (/,5x,a75,/,/, & & 'bravais-lattice index = ',i12,/,5x, & & 'lattice parameter (a_0) = ',f12.4,' a.u.',/,5x, & & 'unit-cell volume = ',f12.4,' (a.u.)^3',/,5x, & & 'number of atoms/cell = ',i12,/,5x, & & 'number of atomic types = ',i12,/,5x, & & 'kinetic-energy cut-off = ',f12.4,' Ry',/,5x, & & 'charge density cut-off = ',f12.4,' Ry',/,5x,/) ! ! and here more detailed information. Description of the unit cell ! WRITE( stdout, '(2(3x,3(2x,"celldm(",i1,")=",f11.5),/))') (i, & celldm (i) , i = 1, 6) WRITE( stdout, '(5x, & & "crystal axes: (cart. coord. in units of a_0)",/, & & 3(15x,"a(",i1,") = (",3f8.4," ) ",/ ) )') (apol, & & (at (ipol, apol) , ipol = 1, 3) , apol = 1, 3) WRITE( stdout, '(5x, & &"reciprocal axes: (cart. coord. in units 2 pi/a_0)",/, & & 3(15x,"b(",i1,") = (",3f8.4," ) ",/ ) )') (apol, & & (bg (ipol, apol) , ipol = 1, 3) , apol = 1, 3) ! ! description of the atoms inside the unit cell ! WRITE( stdout, '(/, 5x,"Atoms inside the unit cell: ")') WRITE( stdout, '(/,3x,"Cartesian axes")') WRITE( stdout, '(/,5x,"site n. atom mass ", & & " positions (a_0 units)")') WRITE( stdout, '(7x,i2,5x,a6,f8.4," tau(",i2, ") = (",3f11.5," )")') & (na, atm (ityp (na) ) , amass (ityp (na) ) / amu_ry, na, & (tau (ipol, na ) , ipol = 1, 3) , na = 1, nat) WRITE( stdout, '(/,5x,"Computing dynamical matrix for ")') WRITE( stdout, '(20x,"q = (",3f11.5," )")') (xq (ipol) , ipol = 1, 3) if (q0mode_todo (1) .le.0) then WRITE( stdout, '(/,5x,"Computing all the modes ")') else WRITE( stdout, '(/,5x,"Computing only selected modes: ")') do i = 1, 3 * nat if (q0mode (i) ) WRITE( stdout, '(5x,"Mode to be computed: ",i5)') i enddo endif ! ! description of symmetries ! WRITE( stdout, * ) if (nsymg0.le.1) then WRITE( stdout, '(5x,"No symmetry! for q=0 ")') else WRITE( stdout, '(5x,i2," + 1 = ",i2," q=0 Sym.Ops. ",/)') & nsymg0, nsymg0 + 1 endif if (.not.lgamma) then WRITE( stdout, * ) if (nsymq.le.1.and..not.minus_q) then WRITE( stdout, '(5x,"No symmetry!")') else if (minus_q) then WRITE( stdout, '(5x,i2," Sym.Ops. (with q -> -q+G )",/)') & nsymq + 1 else WRITE( stdout, '(5x,i2," Sym.Ops. (no q -> -q+G )",/)') & nsymq endif endif endif if (iverbosity.eq.1) then WRITE( stdout, '(36x,"s",24x,"frac. trans.")') if (minus_q) then iaux = 0 else iaux = 1 endif do isymq = iaux, nsymg0 if (isymq.eq.0) then isym = irotmq WRITE( stdout, '(/,5x,"This transformation sends q -> -q+G")') else ! ! It seems to me variable irgq is useless ! ! isym = irgq(isymq) isym = isymq endif if (isymq.eq.nsymq + 1) then WRITE( stdout, '(//,5x,& &"In the following are listed symmetries of the crystal")') WRITE( stdout, '(5x,"not belonging to the small group of q")') endif WRITE( stdout, '(/6x,"isym = ",i2,5x,a45/)') isymq, sname (isym) if (ftau (1, isym) .ne.0.or.ftau (2, isym) .ne.0.or.ftau (3, & isym) .ne.0) then ft1 = at (1, 1) * ftau (1, isym) / dfftp%nr1 + at (1, 2) * ftau ( & 2, isym) / dfftp%nr2 + at (1, 3) * ftau (3, isym) / dfftp%nr3 ft2 = at (2, 1) * ftau (1, isym) / dfftp%nr1 + at (2, 2) * ftau ( & 2, isym) / dfftp%nr2 + at (2, 3) * ftau (3, isym) / dfftp%nr3 ft3 = at (3, 1) * ftau (1, isym) / dfftp%nr1 + at (3, 2) * ftau ( & 2, isym) / dfftp%nr2 + at (3, 3) * ftau (3, isym) / dfftp%nr3 WRITE( stdout, '(1x,"cryst.",3x,"s(",i2,") = (",3(i6,5x), & &" ) f =( ",f10.7," )")') isymq, (s (1, ipol, isym),& ipol = 1, 3) , DBLE (ftau (1, isym) ) / DBLE (dfftp%nr1) WRITE( stdout, '(17x," (",3(i6,5x), & & " ) ( ",f10.7," )")') & (s (2, ipol, & &isym) , ipol = 1, 3) , DBLE (ftau (2, isym) ) / DBLE (dfftp%nr2) WRITE( stdout, '(17x," (",3(i6,5x), & & " ) ( ",f10.7," )"/)') (s (3, ipol, & & isym) , ipol = 1, 3) , DBLE (ftau (3, isym) ) / DBLE (dfftp%nr3) WRITE( stdout,'(1x,"cart.",3x,"s(",i2,") = (",3f11.7, & & " ) f =( ", f10.7," )")') & isymq, (sr (1,ipol,isym), ipol=1,3), ft1 WRITE( stdout, '(17x," (",3f11.7, " ) ( ",f10.7," )")') & (sr (2,ipol,isym) , ipol = 1, 3) , ft2 WRITE( stdout, '(17x," (",3f11.7, " ) ( ",f10.7," )"/)')& (sr (3,ipol,isym) , ipol = 1, 3) , ft3 else WRITE( stdout, '(1x,"cryst.",3x,"s(",i2,") = (",3(i6,5x), " )")') & isymq, (s (1, ipol, isym) , ipol = 1, 3) WRITE( stdout, '(17x," (",3(i6,5x)," )")') & (s (2, ipol, isym), ipol = 1, 3) WRITE( stdout, '(17x," (",3(i6,5x)," )"/)') & (s (3, ipol, isym) , ipol = 1, 3) WRITE( stdout, '(1x,"cart.",3x,"s(",i2,") = (",3f11.7, " )")') & isymq, (sr (1, ipol, isym) , ipol = 1, 3) WRITE( stdout, '(17x," (",3f11.7," )")') & (sr (2, ipol, isym) , ipol = 1, 3) WRITE( stdout, '(17x," (",3f11.7," )"/)') & (sr (3, ipol, isym) , ipol = 1, 3) endif enddo endif ! ! Description of the reciprocal lattice vectors ! WRITE( stdout, '(/5x,"G cutoff =",f10.4," (", & & i7," G-vectors)"," FFT grid: (",i3, & & ",",i3,",",i3,")")') gcutm, ngm, dfftp%nr1, dfftp%nr2, dfftp%nr3 if (doublegrid) WRITE( stdout, '(5x,"G cutoff =",f10.4," (", & & i7," G-vectors)"," smooth grid: (",i3, & & ",",i3,",",i3,")")') gcutms, ngms, & &dffts%nr1, dffts%nr2, dffts%nr3 if (degauss.eq.0.d0) then WRITE( stdout, '(5x,"number of k points=",i5)') nkstot else WRITE( stdout, '(5x,"number of k points=",i5, & & " gaussian broad. (Ry)=",f8.4,5x, & & "ngauss = ",i3)') nkstot, degauss, ngauss endif WRITE( stdout, '(23x,"cart. coord. in units 2pi/a_0")') do ik = 1, nkstot WRITE( stdout, '(8x,"k(",i5,") = (",3f12.7,"), wk =",f12.7)') ik, & (xk (ipol, ik) , ipol = 1, 3) , wk (ik) enddo if (iverbosity.eq.1) then WRITE( stdout, '(/23x,"cryst. coord.")') do ik = 1, nkstot do ipol = 1, 3 ! xkg are the compone xkg (ipol) = at (1, ipol) * xk (1, ik) + at (2, ipol) * xk (2, & ik) + at (3, ipol) * xk (3, ik) ! of xk in the crysta ! rec. lattice basis enddo WRITE( stdout, '(8x,"k(",i5,") = (",3f12.7,"), wk =",f12.7)') & ik, (xkg (ipol) , ipol = 1, 3) , wk (ik) enddo endif ! CALL print_ps_info ( ) ! ! Representation for q=0 ! if (.not.lgamma) then WRITE( stdout, '(//5x,"Atomic displacements (q=0 Repr):")') WRITE( stdout, '(5x,"There are ",i5, & & " irreducible representations")') nirrg0 imode0 = 0 do irr = 1, nirrg0 WRITE( stdout, '(/, 5x,"Representation ",i5,i7, & & " modes - To be done")') irr, npertg0 (irr) if (iverbosity.eq.1) then WRITE( stdout, '(5x,"Phonon polarizations are as follows:",/)') if (npertg0 (irr) .eq.1) then WRITE( stdout, '(20x," mode # ",i3)') imode0 + 1 WRITE( stdout, '(20x," (",2f10.5," ) ")') ( (ug0 (mu, nu) , nu = & & imode0 + 1, imode0 + npertg0 (irr) ) , mu = 1, 3 * nat) elseif (npertg0 (irr) .eq.2) then WRITE( stdout, '(2(10x," mode # ",i3,16x))') imode0 + 1, & imode0 + 2 WRITE( stdout, '(2(10x," (",2f10.5," ) "))') ( (ug0 (mu, nu),& nu = imode0 + 1, imode0 + npertg0 (irr) ) , mu = 1, 3 * nat) else WRITE( stdout, '(4x,3(" mode # ",i3,13x))') imode0 + 1, & imode0 + 2, imode0 + 3 WRITE( stdout, '((5x,3("(",2f10.5," ) ")))') ( (ug0 (mu, & nu) , nu = imode0 + 1, imode0 + npertg0 (irr) ) , mu = 1, & 3 * nat) endif imode0 = imode0 + npertg0 (irr) endif enddo endif ! ! Representation for a generic q ! WRITE( stdout, '(//5x,"Atomic displacements:")') WRITE( stdout, '(5x,"There are ",i5," irreducible representations") & &') nirr imode0 = 0 do irr = 1, nirr WRITE( stdout, '(/, 5x,"Representation ",i5,i7, & & " modes - To be done")') irr, npert (irr) if (iverbosity.eq.1) then WRITE( stdout, '(5x,"Phonon polarizations are as follows:",/)') if (npert (irr) .eq.1) then WRITE( stdout, '(20x," mode # ",i3)') imode0 + 1 WRITE( stdout, '(20x," (",2f10.5," ) ")') ( (u (mu, nu) , nu = & imode0 + 1, imode0 + npert (irr) ) , mu = 1, 3 * nat) elseif (npert (irr) .eq.2) then WRITE( stdout, '(2(10x," mode # ",i3,16x))') imode0 + 1, & imode0 + 2 WRITE( stdout, '(2(10x," (",2f10.5," ) "))') ( (u (mu, nu) , & nu = imode0 + 1, imode0 + npert (irr) ) , mu = 1, 3 * nat) else WRITE( stdout, '(4x,3(" mode # ",i3,13x))') imode0 + 1, imode0 & + 2, imode0 + 3 WRITE( stdout, '((5x,3("(",2f10.5," ) ")))') ( (u (mu, nu) , & nu = imode0 + 1, imode0 + npert (irr) ) , mu = 1, 3 * nat) endif imode0 = imode0 + npert (irr) endif enddo WRITE( stdout, '(/20x,"** Complex Version **")') ! CALL flush_unit( stdout ) ! return end subroutine d3_summary PHonon/D3/set_sym_irr.f900000644000700200004540000001675212053145632014417 0ustar marsamoscm! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !--------------------------------------------------------------------- SUBROUTINE set_sym_irr (nat, at, bg, xq, s, invs, nsym, rtau, irt, & irgq, nsymq, minus_q, irotmq, t, tmq, npertx, u, & npert, nirr, gi, gimq, iverbosity) !--------------------------------------------------------------------- ! ! This subroutine computes a basis for all the irreducible ! representations of the small group of q, which are contained ! in the representation which has as basis the displacement vectors. ! This is achieved by building a random hermitean matrix, ! symmetrizing it and diagonalizing the result. The eigenvectors ! give a basis for the irreducible representations of the ! small group of q. ! ! Furthermore it computes: ! 1) the small group of q ! 2) the possible G vectors associated to every symmetry operation ! 3) the matrices which represent the small group of q on the ! pattern basis. ! ! Original routine was from C. Bungaro. ! Revised Oct. 1995 by Andrea Dal Corso. ! April 1997: parallel stuff added (SdG) ! USE kinds, ONLY : DP USE constants, ONLY : tpi USE mp_global, ONLY : mpime, root USE mp, ONLY : mp_bcast ! IMPLICIT NONE ! ! first the dummy variables ! INTEGER :: nat, nsym, s (3, 3, 48), invs (48), irt (48, nat), & iverbosity, npert (3 * nat), irgq (48), nsymq, irotmq, nirr, npertx ! input: the number of atoms ! input: the number of symmetries ! input: the symmetry matrices ! input: the inverse of each matrix ! input: the rotated of each atom ! input: write control ! output: the dimension of each represe ! output: the small group of q ! output: the order of the small group ! output: the symmetry sending q -> -q+ ! output: the number of irr. representa REAL(DP) :: xq (3), rtau (3, 48, nat), at (3, 3), bg (3, 3), & gi (3, 48), gimq (3) ! input: the q point ! input: the R associated to each tau ! input: the direct lattice vectors ! input: the reciprocal lattice vectors ! output: [S(irotq)*q - q] ! output: [S(irotmq)*q + q] COMPLEX(DP) :: u (3 * nat, 3 * nat), & t (npertx, npertx, 48, 3 * nat), & tmq (npertx, npertx, 3 * nat) ! output: the pattern vectors ! output: the symmetry matrices ! output: the matrice sending q -> -q+G LOGICAL :: minus_q ! output: if true one symmetry send q - ! INTEGER :: na, nb, imode, jmode, ipert, jpert, nsymtot, imode0, & irr, ipol, jpol, isymq, irot, sna ! counter on atoms ! counter on atoms ! counter on modes ! counter on modes ! counter on perturbations ! counter on perturbations ! total number of symmetries ! auxiliry variable for mode counting ! counter on irreducible representation ! counter on polarizations ! counter on polarizations ! counter on symmetries ! counter on rotations ! the rotated atom REAL(DP) :: eigen (3 * nat), modul, arg ! the eigenvalues of dynamical ma ! the modulus of the mode ! the argument of the phase COMPLEX(DP) :: wdyn (3, 3, nat, nat), phi (3 * nat, 3 * nat), & wrk_u (3, nat), wrk_ru (3, nat), fase ! the dynamical matrix ! the bi-dimensional dynamical ma ! one pattern ! the rotated of one pattern ! the phase factor LOGICAL :: lgamma ! if true gamma point IF ( mpime == root ) THEN ! ! Allocate the necessary quantities ! lgamma = (xq(1).EQ.0.d0 .AND. xq(2).EQ.0.d0 .AND. xq(3).EQ.0.d0) ! ! find the small group of q ! CALL smallgq (xq,at,bg,s,nsym,irgq,nsymq,irotmq,minus_q,gi,gimq) ! ! And we compute the matrices which represent the symmetry transformat ! in the basis of the displacements ! t(:,:,:,:) = (0.d0, 0.d0) tmq(:,:,:) = (0.d0, 0.d0) IF (minus_q) THEN nsymtot = nsymq + 1 ELSE nsymtot = nsymq ENDIF DO isymq = 1, nsymtot IF (isymq.LE.nsymq) THEN irot = irgq (isymq) ELSE irot = irotmq ENDIF imode0 = 0 DO irr = 1, nirr DO ipert = 1, npert (irr) imode = imode0 + ipert DO na = 1, nat DO ipol = 1, 3 jmode = 3 * (na - 1) + ipol wrk_u (ipol, na) = u (jmode, imode) ENDDO ENDDO ! ! transform this pattern to crystal basis ! DO na = 1, nat CALL trnvecc (wrk_u (1, na), at, bg, - 1) ENDDO ! ! the patterns are rotated with this symmetry ! wrk_ru(:,:) = (0.d0, 0.d0) DO na = 1, nat sna = irt (irot, na) arg = 0.d0 DO ipol = 1, 3 arg = arg + xq (ipol) * rtau (ipol, irot, na) ENDDO arg = arg * tpi IF (isymq.EQ.nsymtot.AND.minus_q) THEN fase = CMPLX(COS (arg), SIN (arg) ,kind=DP) ELSE fase = CMPLX(COS (arg), - SIN (arg) ,kind=DP) ENDIF DO ipol = 1, 3 DO jpol = 1, 3 wrk_ru (ipol, sna) = wrk_ru (ipol, sna) + s (jpol, ipol, irot) & * wrk_u (jpol, na) * fase ENDDO ENDDO ENDDO ! ! Transform back the rotated pattern ! DO na = 1, nat CALL trnvecc (wrk_ru (1, na), at, bg, 1) ENDDO ! ! Computes the symmetry matrices on the basis of the pattern ! DO jpert = 1, npert (irr) imode = imode0 + jpert DO na = 1, nat DO ipol = 1, 3 jmode = ipol + (na - 1) * 3 IF (isymq.EQ.nsymtot.AND.minus_q) THEN tmq (jpert, ipert, irr) = tmq (jpert, ipert, irr) + CONJG (u ( & jmode, imode) * wrk_ru (ipol, na) ) ELSE t (jpert, ipert, irot, irr) = t (jpert, ipert, irot, irr) & + CONJG (u (jmode, imode) ) * wrk_ru (ipol, na) ENDIF ENDDO ENDDO ENDDO ENDDO imode0 = imode0 + npert (irr) ENDDO ENDDO ! ! Note: the following lines are for testing purposes ! ! nirr = 1 ! npert(1)=1 ! do na=1,3*nat/2 ! u(na,1)=(0.d0,0.d0) ! u(na+3*nat/2,1)=(0.d0,0.d0) ! enddo ! u(1,1)=(-1.d0,0.d0) ! WRITE( stdout,'(" Setting mode for testing ")') ! do na=1,3*nat ! WRITE( stdout,*) u(na,1) ! enddo ! nsymq=1 ! minus_q=.false. ! ! parallel stuff: first node broadcasts everything to all nodes ! END IF CALL mp_bcast (gi, root) CALL mp_bcast (gimq, root) CALL mp_bcast (t, root) CALL mp_bcast (tmq, root) CALL mp_bcast (u, root) CALL mp_bcast (nsymq, root) CALL mp_bcast (npert, root) CALL mp_bcast (nirr, root) CALL mp_bcast (irotmq, root) CALL mp_bcast (irgq, root) CALL mp_bcast (minus_q, root) RETURN END SUBROUTINE set_sym_irr PHonon/D3/allocate_pert_d3.f900000644000700200004540000000200712053145632015250 0ustar marsamoscm! ! Copyright (C) 2001-2009 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine allocate_pert_d3() !----------------------------------------------------------------------- ! ! dynamical allocation of arrays: quantities depending on the ! maximum number of perturbations ! USE kinds, only : DP USE ions_base, ONLY : nat USE modes, ONLY : npertx, t, tmq USE modesg0, ONLY : tg0 USE control_ph, ONLY : lgamma implicit none ! ! allocate space for the quantities with dimensions that depend ! on the maximum number of perturbations ! ALLOCATE (t (npertx, npertx, 48, 3*nat)) ALLOCATE (tmq (npertx, npertx, 3*nat)) IF (lgamma) THEN tg0 => t ELSE allocate (tg0( npertx, npertx, 48, 3*nat)) ENDIF RETURN END SUBROUTINE allocate_pert_d3 PHonon/D3/write_aux.f900000644000700200004540000000403012053145632014051 0ustar marsamoscm! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine write_aux (isw) !----------------------------------------------------------------------- ! ! Writes on files partial computation of d3dyn ! USE ions_base, ONLY : nat use pwcom use phcom use d3com ! implicit none integer :: isw ! if (isw.eq.1) then d3dyn_aux1 = (0.0_dp,0.0_dp) d3dyn_aux2 = (0.0_dp,0.0_dp) d3dyn_aux3 = (0.0_dp,0.0_dp) d3dyn_aux4 = (0.0_dp,0.0_dp) d3dyn_aux5 = (0.0_dp,0.0_dp) d3dyn_aux6 = (0.0_dp,0.0_dp) d3dyn_aux7 = (0.0_dp,0.0_dp) d3dyn_aux8 = (0.0_dp,0.0_dp) d3dyn_aux9 = (0.0_dp,0.0_dp) elseif (isw.eq.2) then call zcopy (27 * nat * nat * nat, d3dyn, 1, d3dyn_aux4, 1) call daxpy (2 * 27 * nat * nat * nat, - 1.d0, d3dyn_aux5, 1, & d3dyn_aux4, 1) call daxpy (2 * 27 * nat * nat * nat, - 1.d0, d3dyn_aux6, 1, & d3dyn_aux4, 1) call daxpy (2 * 27 * nat * nat * nat, - 1.d0, d3dyn_aux7, 1, & d3dyn_aux4, 1) call daxpy (2 * 27 * nat * nat * nat, - 1.d0, d3dyn_aux8, 1, & d3dyn_aux4, 1) call daxpy (2 * 27 * nat * nat * nat, - 1.d0, d3dyn_aux9, 1, & d3dyn_aux4, 1) call daxpy (2 * 27 * nat * nat * nat, - 1.d0, d3dyn_aux1, 1, & d3dyn_aux4, 1) call writed3dyn_5 (d3dyn_aux1, 'd3mat.1', - 1) call writed3dyn_5 (d3dyn_aux4, 'd3mat.4', - 1) call writed3dyn_5 (d3dyn_aux5, 'd3mat.5', - 1) call writed3dyn_5 (d3dyn_aux6, 'd3mat.6', - 1) call writed3dyn_5 (d3dyn_aux7, 'd3mat.7', - 1) call writed3dyn_5 (d3dyn_aux8, 'd3mat.8', - 1) call writed3dyn_5 (d3dyn_aux9, 'd3mat.9', - 1) call writed3dyn_5 (d3dyn, 'd3mat.ns', - 1) elseif (isw.eq.3) then call writed3dyn_5 (d3dyn, 'd3mat.sy', 1) endif return end subroutine write_aux PHonon/D3/d3_readin.f900000644000700200004540000001117212053145632013677 0ustar marsamoscm! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- SUBROUTINE d3_readin() !----------------------------------------------------------------------- ! ! This routine reads the control variables for the program d3 ! USE ions_base, ONLY : nat, ntyp => nsp, amass USE uspp, ONLY : okvan USE pwcom USE run_info, ONLY : title USE control_flags, ONLY : iverbosity USE phcom USE d3com USE noncollin_module, ONLY : noncolin USE io_files, ONLY : tmp_dir, prefix USE io_global, ONLY : ionode, ionode_id USE mp, ONLY : mp_bcast ! IMPLICIT NONE ! CHARACTER(LEN=256), EXTERNAL :: trimcheck ! INTEGER :: ios, ipol, iter, na, it, ii ! counters CHARACTER(len=256) :: outdir NAMELIST / inputph / ethr_ph, amass, iverbosity, outdir, prefix, & fildyn, fildrho, fild0rho, q0mode_todo, wraux, recv, istop, & testflag, testint, testreal ! convergence threshold ! atomic masses ! write control ! directory for temporary files ! the punch file produced by pwscf ! the file with the dynamical matrix ! the file with the deltarho ! the file with q=0 deltarho ! list of the q=0 modes to be computed ! .true.==> writes some auxiliary ! .true.==> this is a recover run ! to stop the program at a given point ! variables used for testing purposes IF ( ionode ) THEN ! CALL input_from_file ( ) ! ! Read the first line of the input file ! READ (5, '(a)', iostat = ios) title ! END IF ! CALL mp_bcast(ios, ionode_id ) IF (ios/=0) CALL errore ('d3_readin', 'reading title ', ABS (ios) ) ! IF ( ionode ) THEN ! ! set default values for variables in namelist ! ethr_ph = 1.d-5 iverbosity = 0 CALL get_env( 'ESPRESSO_TMPDIR', outdir ) IF ( TRIM( outdir ) == ' ' ) outdir = './' prefix = 'pwscf' fildyn = 'd3dyn' fildrho = ' ' fild0rho = ' ' DO ii = 1, 300 q0mode_todo (ii) = 0 ENDDO wraux = .FALSE. recv = .FALSE. istop = 0 DO ii = 1, 50 testflag (ii) = .FALSE. ENDDO ! ! reading the namelist inputph ! READ (5, inputph, iostat = ios) ! END IF ! CALL mp_bcast(ios, ionode_id ) IF (ios/=0) CALL errore ('d3_readin', 'reading inputph namelist', ABS (ios) ) ! IF ( ionode ) THEN ! ! reads the q point ! READ (5, *, iostat = ios) (xq (ipol), ipol = 1, 3) ! lgamma = xq (1) .EQ.0.d0.AND.xq (2) .EQ.0.d0.AND.xq (3) .EQ.0.d0 tmp_dir = trimcheck (outdir) ! END IF ! CALL mp_bcast(ios, ionode_id ) IF (ios/=0) CALL errore ('d3_readin', 'reading xq', ABS (ios) ) ! CALL bcast_d3_input() ! ! Check all namelist variables ! IF (ethr_ph.LE.0.d0) CALL errore (' d3_readin', ' Wrong ethr_ph ', 1) IF (iverbosity.NE.0.AND.iverbosity.NE.1) & CALL errore ('d3_readin', ' Wrong iverbosity ', 1) IF (fildrho.EQ.' ') CALL errore ('d3_readin', ' Wrong fildrho ', 1) IF (fild0rho.EQ.' ') CALL errore ('d3_readin', ' Wrong fild0rho ', 1) ! ! FIXME: workaround for filename mess - needed to find the correct ! location of files if ( .not. lgamma) tmp_dir = TRIM(tmp_dir)//'_ph0/' ! ! Here we finished the reading of the input file. ! Now allocate space for pwscf variables, read and check them. ! CALL read_file ( ) ! IF (lgamma) THEN nksq = nks ELSE nksq = nks / 2 ENDIF ! IF (lsda) CALL errore ('d3_readin', 'lsda not implemented', 1) IF (okvan) CALL errore ('d3_readin', 'US not implemented', 1) IF (noncolin) call errore('d3_readin', & 'd3 is not working in the noncolinear case', 1) ! ! There might be other variables in the input file which describe ! partial computation of the dynamical matrix. Read them here ! CALL allocate_part ( nat ) DO it = 1, ntyp IF (amass (it) .LE.0.d0) CALL errore ('d3_readin', 'Wrong masses', & it) ENDDO IF (MOD (nks, 2) .NE.0.AND..NOT.lgamma) CALL errore ('d3_readin', & 'k-points are odd', nks) ! ! q0mode, and q0mode_todo are not allocated dynamically. Their ! dimension is fixed to 300 ! IF (3 * nat.GT.300) CALL errore ('d3_readin', 'wrong dimension of & &q0mode variable', 1) DO ii = 1, 3 * nat IF (q0mode_todo (ii) .GT.3 * nat) CALL errore ('d3_readin', ' wrong & & q0mode_todo ', 1) ENDDO RETURN END SUBROUTINE d3_readin PHonon/D3/solve_linter_d3.f900000644000700200004540000002560612053145632015151 0ustar marsamoscm! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine solve_linter_d3 (irr, imode0, npe, isw_sl) !----------------------------------------------------------------------- ! This routine is a driver for the solution of the linear system whic ! defines the change of the wavefunction due to the perturbation. ! It reads from a file the charge variation due to perturbation ! and calculates variation of the wavefunctions. ! ! 1) It writes on file the proiection on conduction band of the variation ! of the wavefunction with respect to the perturbation ! ! Several cases are possible: ! isw_sl = 1 : calculates | Pc d/du(q) psi_k > and writes on: iudqwf ! isw_sl = 2 : calculates | Pc d/du(0) psi_k+q > and writes on: iud0qwf ! isw_sl = 3 : calculates | Pc d/du(0) psi_k > and writes on: iudwf ! ! 2) It writes on a file the scalar product of the wavefunctions with the ! K-S Hamiltonian ! isw_sl = 1 : calculates and writes on: iupdqvp ! isw_sl = 3 : calculates and writes on: iupd0vp ! USE ions_base, ONLY : nat USE cell_base, ONLY : tpiba2 USE io_global, ONLY : stdout USE io_files, ONLY : iunigk USE gvect, ONLY : g USE fft_base, ONLY : dfftp USE ener, ONLY : ef USE klist, ONLY : xk, wk, degauss, ngauss USE wvfct, ONLY : nbnd, npwx, npw, igk, g2kin, et USE kinds, only : DP USE uspp, ONLY : vkb USE wavefunctions_module, ONLY : evc use phcom use d3com USE mp_global, ONLY : inter_pool_comm, intra_pool_comm USE mp, ONLY : mp_sum implicit none integer :: irr, npe, imode0, isw_sl ! input: the irreducible representation ! input: the number of perturbation ! input: the position of the modes ! input: a switch real (DP) :: thresh, wg1, wg2, wwg, deltae, theta, anorm, averlt, & eprec1, aux_avg (2), tcpu, xq_ (3) ! the convergence threshold ! weight for metals ! weight for metals ! weight for metals ! difference of energy ! the theta function ! the norm of the error ! average number of iterations ! cut-off for preconditioning ! auxiliary variable for avg. iter. coun real (DP), external :: w0gauss, wgauss, get_clock ! function computing the delta function ! function computing the theta function ! cpu time complex (DP) :: ps (nbnd), dbecsum, psidvpsi ! the scalar products ! dummy variable ! auxiliary dpsi dV matrix element between k+q and k wavefunctions complex (DP), external :: zdotc real (DP), allocatable :: h_diag (:,:) ! the diagonal part of the Hamiltonian complex (DP), allocatable :: drhoscf (:,:), dvloc (:,:), & spsi (:), auxg (:), dpsiaux (:,:) ! the variation of the charge ! variation of local part of the potential ! the function spsi logical :: q0mode_f, conv_root, lmetq0 ! if .true. it is useless to compute this ! true if linter is converged ! true if xq=(0,0,0) in a metal integer :: ipert, ibnd, jbnd, lter, ltaver, lintercall, ik, ikk, & ikq, ig, ir, nrec, ios, mode, iuaux ! counters ! external ch_psi_all2, cg_psi ! call start_clock ('solve_linter') allocate (drhoscf( dfftp%nnr, npe)) allocate (dvloc( dfftp%nnr, npe)) allocate (spsi( npwx)) allocate (auxg( npwx)) if (degauss /= 0.d0) allocate (dpsiaux( npwx, nbnd)) allocate (h_diag( npwx, nbnd)) ltaver = 0 lintercall = 0 lmetq0 = (degauss /= 0.d0) .and. (isw_sl >= 3) thresh = ethr_ph if (isw_sl == 1) then xq_ = xq else xq_ = 0.d0 endif ! ! calculates the variation of the local part of the K-S potential ! do ipert = 1, npe mode = imode0 + ipert call dvscf (mode, dvloc (1, ipert), xq_) enddo drhoscf (:,:) = (0.d0, 0.d0) rewind (unit = iunigk) do ik = 1, nksq read (iunigk, err = 100, iostat = ios) npw, igk 100 call errore ('solve_linter_d3', 'reading igk', abs (ios) ) if (lgamma) then ikk = ik ikq = ik npwq = npw else read (iunigk, err = 200, iostat = ios) npwq, igkq 200 call errore ('solve_linter_d3', 'reading igkq', abs (ios) ) if (isw_sl == 1) then ikk = 2 * ik - 1 ikq = 2 * ik elseif (isw_sl == 2) then ikk = 2 * ik ikq = 2 * ik npw = npwq do ig = 1, npwx igk (ig) = igkq (ig) enddo elseif (isw_sl == 3) then ikk = 2 * ik - 1 ikq = 2 * ik - 1 npwq = npw do ig = 1, npwx igkq (ig) = igk (ig) enddo endif endif call init_us_2 (npw , igk , xk (1, ikk), vkb0) call init_us_2 (npwq, igkq, xk (1, ikq), vkb ) ! ! reads unperturbed wavefuctions psi(k) and psi(k+q) ! call davcio (evc, lrwfc, iuwfc, ikk, - 1) if (.not.lgamma) call davcio (evq, lrwfc, iuwfc, ikq, - 1) ! ! compute the kinetic energy ! do ig = 1, npwq g2kin (ig) = ( (xk (1, ikq) + g (1, igkq (ig) ) ) **2 + & (xk (2, ikq) + g (2, igkq (ig) ) ) **2 + & (xk (3, ikq) + g (3, igkq (ig) ) ) **2) * tpiba2 enddo ! do ipert = 1, npe q0mode_f = (.not.q0mode (imode0 + ipert) ) .and. (.not.lgamma) & .and. (isw_sl /= 1) if (q0mode_f) then psidqvpsi(:,:) = (0.d0, 0.d0) dpsi(:,:) = (0.d0, 0.d0) lintercall = 1 goto 120 endif ! ! calculates dvscf_q*psi_k in G_space, for all bands ! mode = imode0 + ipert call dvdpsi (mode, xq_, dvloc (1, ipert), vkb0, vkb, evc, dvpsi) ! ! calculates matrix element of dvscf between k+q and k wavefunctions, ! that will be written on a file ! if (degauss /= 0.d0) then dpsiaux(:,:) = (0.d0, 0.d0) end if do ibnd = 1, nbnd if (isw_sl /= 2) then do jbnd = 1, nbnd psidvpsi = zdotc(npwq, evq (1, jbnd), 1, dvpsi (1, ibnd),1) #ifdef __MPI call mp_sum ( psidvpsi, intra_pool_comm ) #endif psidqvpsi (jbnd, ibnd) = psidvpsi if (degauss /= 0.d0) then deltae = et (ibnd, ikk) - et (jbnd, ikq) ! theta = 2.0d0*wgauss(deltae/degauss,0) theta = 1.0d0 if (abs (deltae) > 1.0d-5) then wg1 = wgauss ( (ef-et (ibnd, ikk) ) / degauss, ngauss) wg2 = wgauss ( (ef-et (jbnd, ikq) ) / degauss, ngauss) wwg = (wg1 - wg2) / deltae else wwg = - w0gauss ( (ef - et (ibnd, ikk) ) / degauss, & ngauss) / degauss endif psidvpsi = 0.5d0 * wwg * psidvpsi * theta call zaxpy(npwq,psidvpsi,evq(1,jbnd),1,dpsiaux(1,ibnd),1) endif enddo endif enddo ! ! Ortogonalize dvpsi ! call start_clock ('ortho') wwg = 1.0d0 do ibnd = 1, nbnd_occ (ikk) auxg (:) = (0.d0, 0.d0) do jbnd = 1, nbnd ps (jbnd) = - wwg * zdotc(npwq, evq(1,jbnd), 1, dvpsi(1,ibnd), 1) enddo call mp_sum ( ps, intra_pool_comm ) do jbnd = 1, nbnd call zaxpy (npwq, ps (jbnd), evq (1, jbnd), 1, auxg, 1) enddo call zcopy (npwq, auxg, 1, spsi, 1) call daxpy (2 * npwq, 1.0d0, spsi, 1, dvpsi (1, ibnd), 1) enddo call stop_clock ('ortho') call dscal (2 * npwx * nbnd, - 1.d0, dvpsi, 1) ! ! solution of the linear system (H-eS)*dpsi=dvpsi, ! dvpsi=-P_c^+ (dvscf)*psi ! dpsi (:,:) = (0.d0, 0.d0) do ibnd = 1, nbnd_occ (ikk) conv_root = .true. do ig = 1, npwq auxg (ig) = g2kin (ig) * evq (ig, ibnd) enddo eprec1 = zdotc (npwq, evq (1, ibnd), 1, auxg, 1) call mp_sum ( eprec1, intra_pool_comm ) do ig = 1, npwq h_diag (ig, ibnd) = 1.d0/ max (1.0d0, g2kin (ig) / eprec1) enddo enddo call cgsolve_all (ch_psi_all2, cg_psi, et (1, ikk), dvpsi, dpsi, & h_diag, npwx, npwq, thresh, ik, lter, conv_root, anorm, & nbnd_occ (ikk), 1 ) ltaver = ltaver + lter lintercall = lintercall + 1 if (.not.conv_root) WRITE( stdout, '(5x,"kpoint",i4," ibnd",i4, & & " linter: root not converged ",e10.3)') ikk, ibnd, anorm 120 continue ! ! writes psidqvpsi on iupdqvp ! nrec = imode0 + ipert + (ik - 1) * 3 * nat if (isw_sl == 1) then call davcio (psidqvpsi, lrpdqvp, iupdqvp, nrec, + 1) elseif (isw_sl >= 3) then call davcio (psidqvpsi, lrpdqvp, iupd0vp, nrec, + 1) endif ! ! writes delta_psi on iunit iudwf, k=kpoint, ! if (isw_sl == 1) then iuaux = iudqwf elseif (isw_sl >= 3) then iuaux = iudwf elseif (isw_sl == 2) then iuaux = iud0qwf endif nrec = (imode0 + ipert - 1) * nksq + ik call davcio (dpsi, lrdwf, iuaux, nrec, + 1) if (q0mode_f) goto 110 if (isw_sl /= 2) then if (degauss /= 0.d0) then do ibnd = 1, nbnd wg1 = wgauss ( (ef - et (ibnd, ikk) ) / degauss, ngauss) call dscal (2 * npwq, wg1, dpsi (1, ibnd), 1) enddo call daxpy (2 * npwx * nbnd, 1.0d0, dpsiaux, 1, dpsi, 1) endif endif 110 continue ! ! This is used to calculate Fermi energy shift at q=0 in metals ! if (lmetq0) call incdrhoscf2 (drhoscf (1, ipert), wk (ikk), & ik, dbecsum, 1, 1) enddo enddo if (lmetq0) then do ipert = 1, npe call cinterpolate (drhoscf (1, ipert), drhoscf (1, ipert), 1) enddo endif #ifdef __MPI call mp_sum( drhoscf, inter_pool_comm ) #endif if (lmetq0) call set_efsh (drhoscf, imode0, irr, npe) aux_avg (1) = DBLE (ltaver) aux_avg (2) = DBLE (lintercall) call mp_sum( aux_avg, inter_pool_comm ) averlt = aux_avg (1) / aux_avg (2) tcpu = get_clock ('D3TOTEN') WRITE( stdout, '(//,5x," thresh=",e10.3," total cpu time : ",f8.1, & & " s av.# it.: ",f5.1)') thresh, tcpu, averlt ! CALL flush_unit( stdout ) ! deallocate (h_diag) if (degauss /= 0.d0) deallocate (dpsiaux) deallocate (auxg) deallocate (spsi) deallocate (dvloc) deallocate (drhoscf) call stop_clock ('solve_linter') return end subroutine solve_linter_d3 PHonon/D3/writed3dyn_5.f900000644000700200004540000000536012053145632014371 0ustar marsamoscm! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- SUBROUTINE writed3dyn_5 (d3dyn_x, filename, isw) !----------------------------------------------------------------------- ! ! writes in a file the third derivative of dynamical matrix ! isw = +1 : d3dyn_x is in cartesian axis ! isw = -1 : rotates d3dyn_x from the basis of pattern to ! cartesian axis ! USE ions_base, ONLY : nat USE kinds, ONLY : DP USE io_global, ONLY : ionode USE pwcom USE phcom USE d3com ! IMPLICIT NONE ! INTEGER :: isw, iud3dyn, n_d3, na, nb, icart, jcart, kcart, na_i, & na_j, na_k ! input: switch ! index on cartesian coordinates ! index on cartesian coordinates ! index on cartesian coordinates ! index on modes ! index on modes ! index on modes COMPLEX (DP) :: d3dyn_x (3 * nat, 3 * nat, 3 * nat), work ! input: the third derivative of the dynamical matrix COMPLEX (DP), ALLOCATABLE :: aux (:,:,:) ! auxiliary space CHARACTER (len=*) :: filename ! input: the name of the file IF ( .NOT. ionode ) RETURN ALLOCATE (aux( 3 * nat, 3 * nat, 3 * nat)) IF (isw.EQ. + 1) THEN CALL zcopy (27 * nat * nat * nat, d3dyn_x, 1, aux, 1) ELSEIF (isw.EQ. - 1) THEN ! ! Rotates third derivative of the dynamical basis from the basis ! of modes to cartesisn axis ! DO kcart = 1, 3 * nat DO icart = 1, 3 * nat DO jcart = 1, 3 * nat work = (0.d0, 0.d0) DO na_k = 1, 3 * nat DO na_i = 1, 3 * nat DO na_j = 1, 3 * nat work = work + CONJG (ug0 (kcart, na_k) ) * u (icart, na_i) & * d3dyn_x (na_k, na_i, na_j) * CONJG (u (jcart, na_j) ) ENDDO ENDDO ENDDO aux (kcart, icart, jcart) = work ENDDO ENDDO ENDDO ENDIF iud3dyn = 57 OPEN (unit = iud3dyn, file = TRIM(filename), status = 'unknown') DO n_d3 = 1, 3 * nat WRITE (iud3dyn, * ) WRITE (iud3dyn, * ) ' modo:', n_d3 WRITE (iud3dyn, * ) DO na = 1, nat DO nb = 1, nat WRITE (iud3dyn, '(2i3)') na, nb DO icart = 1, 3 WRITE (iud3dyn, '(3E24.12)') (aux (n_d3, icart + 3 * (na - 1) , & jcart + 3 * (nb - 1) ) , jcart = 1, 3) ENDDO ENDDO ENDDO ENDDO CLOSE (iud3dyn) DEALLOCATE (aux) RETURN END SUBROUTINE writed3dyn_5 PHonon/D3/close_open.f900000644000700200004540000000546012053145632014200 0ustar marsamoscm! ! Copyright (C) 2001-2003 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- SUBROUTINE close_open (isw) !----------------------------------------------------------------------- ! ! Close and open some units. It is useful in case of interrupted run ! ! USE pwcom, ONLY : degauss USE phcom, ONLY : iudwf, lrdwf, lgamma USE io_files, ONLY : prefix, diropn, seqopn USE d3com USE io_global, ONLY : ionode ! IMPLICIT NONE ! INTEGER :: isw CHARACTER (len=256) :: file_extension ! the name of the file LOGICAL :: exst ! logical variable to check file existence IF (LEN_TRIM(prefix) == 0) CALL errore ('close_open', 'wrong prefix', 1) ! IF (isw.EQ.3) THEN ! ! This is to be used after gen_dwf(3) ! IF ( ionode ) THEN ! IF (degauss.NE.0.d0) THEN CLOSE (unit = iuef, status = 'keep') file_extension = 'efs' CALL seqopn (iuef, file_extension, 'unformatted', exst) ENDIF ! END IF CLOSE (unit = iupd0vp, status = 'keep') file_extension = 'p0p' IF (lgamma) file_extension = 'pdp' CALL diropn (iupd0vp, file_extension, lrpdqvp, exst) CLOSE (unit = iudwf, status = 'keep') file_extension = 'dwf' CALL diropn (iudwf, file_extension, lrdwf, exst) ! ELSE IF (isw.EQ.1) THEN ! ! This is to be used after gen_dwf(1) ! IF (lgamma) CALL errore (' close_open ', ' isw=1 ; lgamma', 1) CLOSE (unit = iupdqvp, status = 'keep') file_extension = 'pdp' CALL diropn (iupdqvp, file_extension, lrpdqvp, exst) CLOSE (unit = iudqwf, status = 'keep') file_extension = 'dqwf' CALL diropn (iudqwf, file_extension, lrdwf, exst) ELSEIF (isw.EQ.2) THEN ! ! This is to be used after gen_dwf(2) ! IF (lgamma) CALL errore (' close_open ', ' isw=2 ; lgamma', 1) CLOSE (unit = iud0qwf, status = 'keep') file_extension = 'd0wf' CALL diropn (iud0qwf, file_extension, lrdwf, exst) ELSEIF (isw.EQ.4) THEN ! ! This is to be used after gen_dpdvp ! IF (degauss.EQ.0.d0) RETURN CLOSE (unit = iudpdvp_1, status = 'keep') file_extension = 'pv1' CALL diropn (iudpdvp_1, file_extension, lrdpdvp, exst) IF (.NOT.lgamma) THEN CLOSE (unit = iudpdvp_2, status = 'keep') file_extension = 'pv2' CALL diropn (iudpdvp_2, file_extension, lrdpdvp, exst) CLOSE (unit = iudpdvp_3, status = 'keep') file_extension = 'pv3' CALL diropn (iudpdvp_3, file_extension, lrdpdvp, exst) ENDIF ENDIF RETURN END SUBROUTINE close_open PHonon/D3/rotate_and_add_d3.f900000644000700200004540000000523212053145632015365 0ustar marsamoscm! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine rotate_and_add_d3 (phi, phi2, nat, isym, s, invs, irt, & rtau, sxq) !----------------------------------------------------------------------- ! Rotates a third order matrix (phi) in crystal coordinates according ! to the specified symmetry operation and add the rotated matrix ! to phi2. phi is left unmodified. ! USE kinds, ONLY : DP USE constants, ONLY : tpi implicit none ! ! input variables ! integer :: nat, isym, s (3, 3, 48), invs (48), irt (48, nat) ! number of atoms in the unit cell ! index of the symm.op. ! the symmetry operations ! index of the inverse operations ! index of the rotated atom complex (DP) :: phi (3, 3, 3, nat, nat, nat), phi2 (3, 3, 3, nat, nat, nat) ! the input d3dyn.mat. ! in crystal coordinates ! the rotated d3dyn.mat ! in crystal coordinates real (DP) :: rtau (3, 48, nat), sxq (3) ! for each atom and rotation gives ! the R vector involved ! the rotated q involved in this sym.op ! ! local variables ! integer :: na, nb, nc, sna, snb, snc, ism1, i, j, k, l, m, n ! counters on atoms ! indices of rotated atoms ! index of the inverse symm.op. ! generic counters real (DP) :: arg ! argument of the phase complex (DP) :: phase, work ism1 = invs(isym) do nc = 1, nat snc = irt(isym,nc) do na = 1, nat do nb = 1, nat sna = irt(isym,na) snb = irt(isym,nb) arg = (sxq (1) * (rtau(1,isym,na) - rtau(1,isym,nb) ) & + sxq (2) * (rtau(2,isym,na) - rtau(2,isym,nb) ) & + sxq (3) * (rtau(3,isym,na) - rtau(3,isym,nb) ) ) * tpi phase = CMPLX(cos(arg),-sin(arg),kind=DP) do m = 1, 3 do i = 1, 3 do j = 1, 3 work = CMPLX(0.d0, 0.d0,kind=DP) do k = 1, 3 do l = 1, 3 do n = 1, 3 work = work & + s(m,n,ism1) * s(i,k,ism1) * s(j,l,ism1) & * phi(n,k,l,nc,na,nb) * phase enddo enddo enddo phi2(m,i,j,snc,sna,snb) = phi2(m,i,j,snc,sna,snb) + work enddo enddo enddo enddo enddo enddo return end subroutine rotate_and_add_d3 PHonon/D3/dqrhod2v.f900000644000700200004540000001716212053145632013605 0ustar marsamoscm! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !---------------------------------------------------------------------- SUBROUTINE dqrhod2v (ipert, drhoscf) !----------------------------------------------------------------------- ! calculates the term containing the second variation of the potential ! and the first variation of the charge density with respect to a ! perturbation at a generic q ! USE ions_base, ONLY : nat, ityp, ntyp => nsp, tau USE kinds, ONLY : DP USE fft_base, ONLY : dfftp USE fft_interfaces, ONLY : fwfft USE pwcom USE uspp, ONLY : vkb, dvan USE uspp_param, ONLY : nh USE wavefunctions_module, ONLY : evc USE io_files, ONLY : iunigk USE phcom USE d3com USE mp_global, ONLY : my_pool_id USE mp_global, ONLY : inter_pool_comm, intra_pool_comm USE mp, ONLY : mp_sum ! IMPLICIT NONE ! INTEGER :: ipert ! index of the perturbation associated with drho COMPLEX (DP) :: drhoscf (dfftp%nnr) ! the variation of the charge density ! ! local variables ! INTEGER :: icart, jcart, na_icart, na_jcart, na, ng, nt, & ik, ikk, ikq, ig, ibnd, nu_i, nu_j, nu_k, ikb, jkb, nrec, ios ! counters REAL (DP) :: gtau, wgg ! the product G*\tau_s ! the weight of a K point COMPLEX (DP) :: zdotc, fac, alpha (8), work COMPLEX (DP), ALLOCATABLE :: d3dywrk (:,:), work0 (:), & work1 (:), work2 (:), work3 (:), work4 (:), work5 (:), work6 (:) ! work space ALLOCATE (d3dywrk( 3 * nat, 3 * nat)) ALLOCATE (work0( dfftp%nnr)) ALLOCATE (work1( npwx)) ALLOCATE (work2( npwx)) ALLOCATE (work3( npwx)) ALLOCATE (work4( npwx)) ALLOCATE (work5( npwx)) ALLOCATE (work6( npwx)) d3dywrk (:,:) = (0.d0, 0.d0) ! ! Here the contribution deriving from the local part of the potential ! ! ... computed only by the first pool (no sum over k needed) ! IF ( my_pool_id == 0 ) THEN ! work0 (:) = drhoscf(:) CALL fwfft ('Dense', work0, dfftp) DO na = 1, nat DO icart = 1, 3 na_icart = 3 * (na - 1) + icart DO jcart = 1, 3 na_jcart = 3 * (na - 1) + jcart DO ng = 1, ngm gtau = tpi * ( (xq (1) + g (1, ng) ) * tau (1, na) + & (xq (2) + g (2, ng) ) * tau (2, na) + & (xq (3) + g (3, ng) ) * tau (3, na) ) fac = CMPLX(COS (gtau), - SIN (gtau) ,kind=DP) d3dywrk (na_icart, na_jcart) = d3dywrk (na_icart, na_jcart) & - tpiba2 * omega * (xq (icart) + g (icart, ng) ) * & (xq (jcart) + g (jcart, ng) ) * & vlocq (ng, ityp (na) ) * fac * CONJG (work0 (nl (ng) ) ) ENDDO ENDDO ENDDO ENDDO ! CALL mp_sum( d3dywrk, intra_pool_comm ) ! END IF ! ! each pool contributes to next term ! ! Here we compute the nonlocal (Kleinman-Bylander) contribution. ! REWIND (unit = iunigk) DO ik = 1, nksq READ (iunigk, err = 200, iostat = ios) npw, igk 200 CALL errore ('dqrhod2v', 'reading igk', ABS (ios) ) IF (lgamma) THEN ikk = ik ikq = ik npwq = npw ELSE ikk = 2 * ik - 1 ikq = 2 * ik READ (iunigk, err = 300, iostat = ios) npwq, igkq 300 CALL errore ('dqrhod2v', 'reading igkq', ABS (ios) ) ENDIF wgg = wk (ikk) CALL davcio (evc, lrwfc, iuwfc, ikk, - 1) ! ! In metallic case it necessary to know the wave function at k+q point ! so as to correct dpsi. dvpsi is used as working array ! IF (degauss /= 0.d0) CALL davcio (dvpsi, lrwfc, iuwfc, ikq, -1) CALL init_us_2 (npwq, igkq, xk (1, ikq), vkb) CALL init_us_2 (npw, igk, xk (1, ikk), vkb0) ! ! Reads the first variation of the wavefunction projected on conduction ! nrec = (ipert - 1) * nksq + ik CALL davcio (dpsi, lrdwf, iudqwf, nrec, - 1) ! ! In the metallic case corrects dpsi so as that the density matrix ! will be: Sum_{k,nu} 2 * | dpsi > < psi | ! IF (degauss /= 0.d0) THEN nrec = ipert + (ik - 1) * 3 * nat CALL davcio (psidqvpsi, lrpdqvp, iupdqvp, nrec, - 1) CALL dpsi_corr (dvpsi, psidqvpsi, ikk, ikq, ipert) ENDIF ! DO icart = 1, 3 DO jcart = 1, 3 DO ibnd = 1, nbnd DO ig = 1, npw work1(ig)=evc(ig,ibnd)*tpiba*(xk(icart,ikk)+g(icart,igk(ig))) work2(ig)=evc(ig,ibnd)*tpiba*(xk(jcart,ikk)+g(jcart,igk(ig))) work5(ig)= work1(ig)*tpiba*(xk(jcart,ikk)+g(jcart,igk(ig))) ENDDO DO ig = 1, npwq work3(ig)=dpsi(ig,ibnd)*tpiba*(xk(icart,ikq)+g(icart,igkq(ig))) work4(ig)=dpsi(ig,ibnd)*tpiba*(xk(jcart,ikq)+g(jcart,igkq(ig))) work6(ig)= work3(ig)*tpiba*(xk(jcart,ikq)+g(jcart,igkq(ig))) ENDDO jkb=0 DO nt = 1, ntyp DO na = 1, nat IF (ityp (na).EQ.nt) THEN na_icart = 3 * (na - 1) + icart na_jcart = 3 * (na - 1) + jcart DO ikb = 1, nh (nt) jkb = jkb+1 alpha(1) = zdotc(npw, work1, 1,vkb0(1,jkb), 1) alpha(2) = zdotc(npwq,vkb(1,jkb), 1, work4, 1) alpha(3) = zdotc(npw, work2, 1,vkb0(1,jkb), 1) alpha(4) = zdotc(npwq,vkb(1,jkb), 1, work3, 1) alpha(5) = zdotc(npw, work5, 1,vkb0(1,jkb), 1) alpha(6) = zdotc(npwq,vkb(1,jkb),1,dpsi(1,ibnd),1) alpha(7) = zdotc(npw, evc(1,ibnd),1,vkb0(1,jkb),1) alpha(8) = zdotc(npwq,vkb(1,jkb),1,work6, 1) ! CALL mp_sum( alpha, intra_pool_comm ) ! d3dywrk(na_icart,na_jcart) = d3dywrk(na_icart,na_jcart) & + CONJG(alpha(1) * alpha(2) + alpha(3) * alpha(4) - & alpha(5) * alpha(6) - alpha(7) * alpha(8) ) & * dvan (ikb, ikb, nt) * wgg * 2.0d0 ENDDO ENDIF ENDDO END DO END DO ENDDO ENDDO ENDDO ! CALL mp_sum( d3dywrk, inter_pool_comm ) ! ! Rotate the dynamical matrix on the basis of patterns ! some indices do not need to be rotated ! nu_k = ipert DO nu_i = 1, 3 * nat IF (q0mode (nu_i) ) THEN DO nu_j = 1, 3 * nat work = (0.0d0, 0.0d0) DO na = 1, nat DO icart = 1, 3 na_icart = 3 * (na - 1) + icart DO jcart = 1, 3 na_jcart = 3 * (na - 1) + jcart work = work + ug0 (na_icart, nu_i) * & d3dywrk (na_icart,na_jcart) * u (na_jcart, nu_j) ENDDO ENDDO ENDDO d3dyn (nu_i, nu_k, nu_j) = d3dyn (nu_i, nu_k, nu_j) + work d3dyn (nu_i, nu_j, nu_k) = d3dyn (nu_i, nu_j, nu_k) + CONJG(work) ENDDO ENDIF ENDDO DEALLOCATE (work6) DEALLOCATE (work5) DEALLOCATE (work4) DEALLOCATE (work3) DEALLOCATE (work2) DEALLOCATE (work1) DEALLOCATE (work0) DEALLOCATE (d3dywrk) RETURN END SUBROUTINE dqrhod2v PHonon/D3/qstar_d3.f900000644000700200004540000000703412053145632013571 0ustar marsamoscm! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine qstar_d3 (d3dyn, at, bg, nat, nsym, s, invs, irt, rtau, & nq, sxq, isq, imq, iudyn, wrmode) !----------------------------------------------------------------------- ! USE kinds, only : DP implicit none ! ! input variables ! integer :: nat, nsym, s (3, 3, 48), invs (48), irt (48, nat), & nq, isq (48), imq, iudyn ! number of atoms in the unit cell ! number of symmetry operations ! the symmetry operations ! index of the inverse operations ! index of the rotated atom ! degeneracy of the star of q ! symmetry op. giving the rotated q ! index of -q in the star (0 if nont present) ! unit number complex (DP) :: d3dyn (3 * nat, 3 * nat, 3 * nat) ! the dynmatrix derivative real (DP) :: at (3, 3), bg (3, 3), rtau (3, 48, nat), sxq (3, 48) ! direct lattice vectors ! reciprocal lattice vectors ! position of rotated atoms for each sym.op. ! list of q in the star logical :: wrmode (3 * nat ) ! if .true. this mode is to be written ! ! local variables ! integer :: iq, nsq, isym, na, nb, nc, icar, jcar, kcar, i, j, k ! counters complex (DP), allocatable :: phi (:,:,:,:,:,:), phi2 (:,:,:,:,:,:) ! work space allocate (phi (3,3,3,nat,nat,nat)) allocate (phi2(3,3,3,nat,nat,nat)) ! ! Sets number of symmetry operations giving each q in the list ! nsq = nsym / nq if (nsq * nq /= nsym) call errore ('qstar_d3', 'wrong degeneracy', 1) ! ! Writes dyn.mat d3dyn(3*nat,3*nat,3*nat) ! on the 6-index array phi(3,3,3,nat,nat,nat) ! do i = 1, 3 * nat na = (i - 1) / 3 + 1 icar = i - 3 * (na - 1) do j = 1, 3 * nat nb = (j - 1) / 3 + 1 jcar = j - 3 * (nb - 1) do k = 1, 3 * nat nc = (k - 1) / 3 + 1 kcar = k - 3 * (nc - 1) phi (icar, jcar, kcar, na, nb, nc) = d3dyn (i, j, k) enddo enddo enddo ! ! Goes to crystal coordinates ! do na = 1, nat do nb = 1, nat do nc = 1, nat call trntnsc_3 (phi (1, 1, 1, na, nb, nc), at, bg, - 1) enddo enddo enddo ! ! For each q of the star rotates phi with the appropriate sym.op. -> phi ! do iq = 1, nq phi2 (:,:,:,:,:,:) = (0.d0, 0.d0) do isym = 1, nsym if (isq (isym) == iq) then call rotate_and_add_d3 (phi, phi2, nat, isym, s, invs, irt, & rtau, sxq (1, iq) ) endif enddo phi2 = phi2 / DBLE (nsq) ! ! Back to cartesian coordinates ! do na = 1, nat do nb = 1, nat do nc = 1, nat call trntnsc_3 (phi2 (1, 1, 1, na, nb, nc), at, bg, + 1) enddo enddo enddo ! ! Writes the dynamical matrix in cartesian coordinates on file ! call write_d3dyn (sxq (1, iq), phi2, nat, iudyn, wrmode) if (imq == 0) then ! ! if -q is not in the star recovers its matrix by time reversal ! phi2 (:,:,:,:,:,:) = CONJG(phi2 (:,:,:,:,:,:) ) ! ! and writes it (changing temporarily sign to q) ! sxq (:, iq) = - sxq (:, iq) call write_d3dyn (sxq (1, iq), phi2, nat, iudyn, wrmode) sxq (:, iq) = - sxq (:, iq) endif enddo deallocate (phi) deallocate (phi2) return end subroutine qstar_d3 PHonon/D3/ch_psi_all2.f900000644000700200004540000000506312053145632014230 0ustar marsamoscm! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine ch_psi_all2 (n, h, ah, e, ik, m) !----------------------------------------------------------------------- ! ! This routine applies the operator ( H - \epsilon S + alpha_pv P_v) ! to a vector h. The result is given in Ah. ! USE kinds, only : DP use pwcom USE uspp, ONLY: vkb use becmod use phcom USE mp_global, ONLY: intra_pool_comm USE mp, ONLY: mp_sum implicit none integer :: n, m, ik ! input: the dimension of h ! input: the number of bands ! input: the k point real (DP) :: e (m) ! input: the eigenvalue complex (DP) :: h (npwx, m), ah (npwx, m) ! input: the vector ! output: the operator applied to the vector ! ! local variables ! integer :: ibnd, ikq, ig ! counter on bands ! the point k+q ! counter on G vetors complex (DP), allocatable :: ps (:,:), hpsi (:,:), spsi (:,:) ! scalar products ! the product of the Hamiltonian and h ! the product of the S matrix and h call start_clock ('ch_psi') allocate (ps( nbnd, m)) allocate (hpsi( npwx, m)) allocate (spsi( npwx, m)) hpsi = (0.d0, 0.d0) spsi = (0.d0, 0.d0) ! ! compute the product of the hamiltonian with the h vector ! call h_psiq (npwx, n, m, h, hpsi, spsi) call start_clock ('last') ! ! then we compute the operator H-epsilon S ! do ibnd = 1, m do ig = 1, n ah (ig, ibnd) = hpsi (ig, ibnd) - e (ibnd) * spsi (ig, ibnd) enddo enddo ! ! Here we compute the projector in the valence band ! hpsi = (0.d0, 0.d0) if (lgamma) then ikq = ik else ikq = 2 * ik endif ps = (0.d0, 0.d0) call zgemm ('C', 'N', nbnd, m, n, (1.d0, 0.d0) , evq, npwx, spsi, & npwx, (0.d0, 0.d0) , ps, nbnd) ps = ps * alpha_pv #ifdef __MPI call mp_sum( ps, intra_pool_comm ) #endif call zgemm ('N', 'N', n, m, nbnd, (1.d0, 0.d0) , evq, npwx, ps, & nbnd, (1.d0, 0.d0) , hpsi, npwx) spsi = hpsi ! ! And apply S again ! call calbec (n, vkb, hpsi, becp, m) call s_psi (npwx, n, m, hpsi, spsi) do ibnd = 1, m do ig = 1, n ah (ig, ibnd) = ah (ig, ibnd) + spsi (ig, ibnd) enddo enddo deallocate (spsi) deallocate (hpsi) deallocate (ps) call stop_clock ('last') call stop_clock ('ch_psi') return end subroutine ch_psi_all2 PHonon/D3/openfild3.f900000644000700200004540000001213712053145632013734 0ustar marsamoscm! ! Copyright (C) 2001-2003 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- SUBROUTINE openfild3 !----------------------------------------------------------------------- ! ! This subroutine opens all the files necessary for the ! third derivative calculation. ! USE pwcom USE phcom USE d3com USE fft_base, ONLY : dfftp USE control_flags, ONLY : twfcollect USE io_files, ONLY : iunigk, prefix, tmp_dir, diropn, seqopn USE io_global, ONLY : ionode USE mp_global, ONLY : kunit, me_pool, root_pool ! IMPLICIT NONE ! INTEGER :: ios ! integer variable for I/O control CHARACTER (len=256) :: filint, tmp_dir_save ! the name of the file LOGICAL :: exst ! logical variable to check file existe INTEGER :: ndr, kunittmp, ierr REAL(DP) :: edum(1,1), wdum(1,1) twfcollect=.FALSE. IF (LEN_TRIM(prefix) == 0) CALL errore ('openfild3', 'wrong prefix', 1) ! ! The file with the wavefunctions ! iuwfc = 20 lrwfc = 2 * nbnd * npwx CALL diropn (iuwfc, 'wfc', lrwfc, exst) IF (.NOT.exst) THEN CALL errore ('openfild3', 'file ' // TRIM(prefix) //'.wfc not found', 1) END IF ! ! The file with deltaV_{bare} * psi ! iubar = 21 lrbar = 2 * nbnd * npwx CALL diropn (iubar, 'bar', lrbar, exst) IF (recover.AND..NOT.exst) & CALL errore ('openfild3', 'file ' // TRIM(prefix) //'.bar not found', 1) ! ! The file with the solution delta psi ! iudwf = 22 lrdwf = 2 * nbnd * npwx CALL diropn (iudwf, 'dwf', lrdwf, exst) IF (recover.AND..NOT.exst) & CALL errore ('openfild3', 'file ' // TRIM(prefix) //'.dwf not found', 1) ! ! Here the sequential files ! ! The igk at a given k (and k+q if q!=0) ! iunigk = 24 CALL seqopn (iunigk, 'igk', 'unformatted', exst) ! ! a formatted file which contains the dynamical matrix in cartesian ! coordinates is opened in the current directory ! ! ... by the first node only, other nodes write on unit 6 (i.e. /dev/null) ! IF ( ionode ) THEN ! iudyn = 26 OPEN (unit=iudyn, file=fildyn, status='unknown', err=110, iostat=ios) 110 CALL errore ('openfild3', 'opening file'//fildyn, ABS (ios) ) REWIND (iudyn) ! ELSE ! iudyn = 6 ! END IF !cccccccccccccccccccccccccccccccccccccccccccccccccccccc ! ! Variation of the charge density with respect to a perturbation ! with a generic q ! iudrho = 25 iud0rho = 33 IF (lgamma) iud0rho = iudrho lrdrho = 2 * dfftp%nr1x * dfftp%nr2x * dfftp%nr3x * nspin ! ! is opened only by the first task of each pool ! IF ( me_pool == root_pool ) THEN ! filint = TRIM(fildrho) !//".u" ! FIXME: workaround for filename mess tmp_dir_save=tmp_dir if ( lgamma) tmp_dir=TRIM(tmp_dir)//'_ph0/' ! CALL diropn (iudrho, filint, lrdrho, exst) IF(nlcc_any) CALL diropn (iudrho+1000, trim(filint)//"_cc", lrdrho, exst) ! tmp_dir=tmp_dir_save ! FIXME END ! ! Variation of the charge density with respect to a perturbation with q= ! Not needed if q=0 ! IF (.NOT.lgamma) THEN filint = TRIM(fild0rho) !//".u" CALL diropn (iud0rho, filint, lrdrho, exst) IF(nlcc_any) CALL diropn (iud0rho+1000, trim(filint)//"_cc", lrdrho, exst) ENDIF ! END IF ! ! If q=0, we need only one file with the variation of the wavefunctions ! iud0qwf = iudwf iudqwf = iudwf IF (.NOT.lgamma) THEN ! ! Open the file with the solution q=0 delta psi ! iud0qwf = 34 CALL diropn (iud0qwf, 'd0wf', lrdwf, exst) ! ! Open the file with the solution q=0 delta psi ! iudqwf = 35 CALL diropn (iudqwf, 'dqwf', lrdwf, exst) ENDIF ! ! The file with ! iupdqvp = 36 lrpdqvp = 2 * nbnd * nbnd CALL diropn (iupdqvp, 'pdp' , lrpdqvp, exst) ! ! The file with ! iupd0vp = iupdqvp IF (.NOT.lgamma) THEN iupd0vp = 37 CALL diropn (iupd0vp, 'p0p', lrpdqvp, exst) ENDIF IF (degauss.NE.0.d0) THEN ! ! The file with (only in the metallic case) ! iudpdvp_1 = 38 lrdpdvp = 2 * nbnd * nbnd CALL diropn (iudpdvp_1, 'pv1' , lrdpdvp, exst) ! ! The file with ! iudpdvp_2 = iudpdvp_1 iudpdvp_3 = iudpdvp_1 IF (.NOT.lgamma) THEN iudpdvp_2 = 39 CALL diropn (iudpdvp_2, 'pv2' , lrdpdvp, exst) ! ! The file with ! iudpdvp_3 = 40 CALL diropn (iudpdvp_3, 'pv3', lrdpdvp, exst) ENDIF ! ! The file containing the variation of the FermiEnergy ef_sh ! ! opened only by the first task of the first pool ! IF ( ionode ) THEN ! iuef = 41 CALL seqopn (iuef, 'efs', 'unformatted', exst) ! END IF ! ENDIF RETURN END SUBROUTINE openfild3 PHonon/D3/drho_drc.f900000644000700200004540000000566412053145632013644 0ustar marsamoscm! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- SUBROUTINE drho_drc (iudrho_x, u_x, xq_x, drc_x, scalef) !----------------------------------------------------------------------- ! Reads the variation of the charge saved on a file and changes ! it according to the variation of the core_charge ! It is used by drho_cc. Have a look there for more explanation ! USE ions_base, ONLY : nat, ityp, ntyp => nsp, tau USE kinds, ONLY : DP USE fft_base, ONLY : dfftp USE fft_interfaces, ONLY : invfft USE pwcom USE phcom USE d3com USE uspp_param, ONLY : upf USE mp, ONLY : mp_barrier IMPLICIT NONE INTEGER :: iudrho_x !input: the unit containing the charge variation REAL (DP) :: xq_x (3), scalef !input: q point !input: drhocore will be added to the valence charge scaled by this factor COMPLEX (DP) :: u_x (3 * nat, 3 * nat), drc_x (ngm, ntyp) !input: the transformation modes patterns !input: contain the rhoc (without structu INTEGER :: ipert, na, mu, nt, ig, errcode, iudrho_tmp REAL (DP) :: gtau COMPLEX (DP) :: guexp COMPLEX (DP), ALLOCATABLE :: drhoc (:), drhov (:), uact (:) iudrho_tmp = iudrho_x iudrho_x = iudrho_tmp+1000 ! this must be already opened, see openfild3 ALLOCATE (drhoc( dfftp%nnr)) ALLOCATE (drhov( dfftp%nnr)) ALLOCATE (uact( 3 * nat)) DO ipert = 1, 3 * nat drhoc(:) = (0.d0, 0.d0) uact(:) = u_x (:, ipert) DO na = 1, nat mu = 3 * (na - 1) IF (ABS (uact (mu + 1) ) + ABS (uact (mu + 2) ) + & ABS (uact (mu + 3) ) > 1.0d-12) THEN nt = ityp (na) IF (upf(nt)%nlcc) THEN DO ig = 1, ngm gtau = tpi * ( (g (1, ig) + xq_x (1) ) * tau (1, na) & + (g (2, ig) + xq_x (2) ) * tau (2, na) & + (g (3, ig) + xq_x (3) ) * tau (3, na) ) guexp = tpiba * ( (g (1, ig) + xq_x (1) ) * uact (mu + 1) & + (g (2, ig) + xq_x (2) ) * uact (mu + 2) & + (g (3, ig) + xq_x (3) ) * uact (mu + 3) )& * CMPLX(0.d0, - 1.d0,kind=DP) & * CMPLX(COS (gtau), - SIN (gtau) ,kind=DP) drhoc (nl (ig) ) = drhoc (nl (ig) ) + drc_x (ig, nt) * guexp ENDDO ENDIF ENDIF ENDDO CALL invfft ('Dense', drhoc, dfftp) CALL davcio_drho2 (drhov, lrdrho, iudrho_tmp, ipert, - 1) drhov(:) = drhov(:) + scalef * drhoc(:) CALL davcio_drho2 (drhov, lrdrho, iudrho_x, ipert, + 1) ENDDO CALL mp_barrier() DEALLOCATE (drhoc) DEALLOCATE (drhov) DEALLOCATE (uact) RETURN END SUBROUTINE drho_drc PHonon/D3/gen_dwfc.f900000644000700200004540000000415212053145632013623 0ustar marsamoscm! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- SUBROUTINE gen_dwfc (isw_sl) !----------------------------------------------------------------------- ! ! Calculates and writes | d/du(0) psi(k+q) > ! ! Several cases are possible: ! isw_sl = 1 : it calculates | d/du(q) psi_k > ! isw_sl = 2 : it calculates | d/du(0) psi_k+q > ! isw_sl = 3,4 : it calculates | d/du(0) psi_k > ! USE io_global, ONLY : stdout, ionode USE pwcom USE phcom USE d3com ! IMPLICIT NONE ! INTEGER isw_sl, nirr_x, irr, irr1, imode0 ! switch ! the number of irreducible representation ! counter on the representations ! counter on the representations ! counter on the modes INTEGER, POINTER :: npert_x (:) ! the number of perturbations per IR IF (isw_sl.EQ.1) THEN nirr_x = nirr npert_x => npert ELSE nirr_x = nirrg0 npert_x => npertg0 ENDIF ! ! For each irreducible representation we compute the change ! of the wavefunctions ! DO irr = 1, nirr_x imode0 = 0 DO irr1 = 1, irr - 1 imode0 = imode0 + npert_x (irr1) ENDDO IF (npert_x (irr) .EQ.1) THEN WRITE( stdout, '(//,5x,"Representation #", i3, & & " mode # ",i3)') irr, imode0 + 1 ELSE WRITE( stdout, '(//,5x,"Representation #", i3, & & " modes # ",3i3)') irr, (imode0 + irr1, irr1 = & & 1, npert_x (irr) ) ENDIF CALL solve_linter_d3 (irr, imode0, npert_x (irr), isw_sl) ENDDO ! ! Writes FermiEnergy shift on a file ! IF ( ionode ) THEN ! IF (isw_sl.EQ.3.AND.degauss.NE.0.d0) THEN REWIND (unit = iuef) WRITE (iuef) ef_sh ENDIF ! END IF ! ! closes and opens some units --useful in case of interrupted run-- ! CALL close_open (isw_sl) RETURN END SUBROUTINE gen_dwfc PHonon/D3/davcio_drho2.f900000644000700200004540000000415312053145632014413 0ustar marsamoscm! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- SUBROUTINE davcio_drho2 (drho, lrec, iunit, nrec, isw) !----------------------------------------------------------------------- ! ! reads/writes variation of the charge with respect to a perturbation ! on a file. ! isw = +1 : gathers data from the nodes and writes on a single file ! isw = -1 : reads data from a single file and distributes them ! USE pwcom USE kinds, ONLY : DP USE phcom USE io_global, ONLY : ionode_id, ionode USE mp_global, ONLY : intra_pool_comm, inter_pool_comm, me_pool, root_pool USE mp, ONLY : mp_bcast, mp_barrier USE fft_base, ONLY : dfftp, cgather_sym ! IMPLICIT NONE ! INTEGER :: iunit, lrec, nrec, isw COMPLEX(DP) :: drho (dfftp%nnr) #ifdef __MPI ! ! local variables ! INTEGER :: root, errcode, itmp, proc COMPLEX(DP), ALLOCATABLE :: ddrho (:) ALLOCATE (ddrho( dfftp%nr1x*dfftp%nr2x*dfftp%nr3x)) IF (isw == 1) THEN ! ! First task of the pool gathers and writes in the file ! CALL cgather_sym (drho, ddrho) root = 0 CALL mp_barrier() IF ( ionode ) CALL davcio (ddrho, lrec, iunit, nrec, + 1) ELSEIF (isw < 0) THEN ! ! First task of the pool reads ddrho, and broadcasts to all the ! processors of the pool ! IF ( ionode ) CALL davcio (ddrho, lrec, iunit, nrec, - 1) CALL mp_bcast( ddrho, ionode_id, inter_pool_comm ) CALL mp_bcast( ddrho, root_pool, intra_pool_comm ) ! ! Distributes ddrho between between the tasks of the pool ! itmp = 1 DO proc = 1, me_pool itmp = itmp + dfftp%nnp * dfftp%npp (proc) ENDDO drho (:) = (0.d0, 0.d0) CALL zcopy (dfftp%nnp * dfftp%npp (me_pool+1), ddrho (itmp), 1, drho, 1) ENDIF DEALLOCATE(ddrho) #else CALL davcio (drho, lrec, iunit, nrec, isw) #endif RETURN END SUBROUTINE davcio_drho2 PHonon/D3/incdrhoscf2.f900000644000700200004540000000664012053145632014257 0ustar marsamoscm! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine incdrhoscf2 (drhoscf, weight, ik, dbecsum, mode, flag) !----------------------------------------------------------------------- ! ! This routine computes the change of the charge density due to the ! perturbation. It is called at the end of the computation of the ! change of the wavefunction for a given k point. ! ! USE ions_base, ONLY : nat USE kinds, only : DP USE fft_base, ONLY : dffts USE fft_interfaces, ONLY : invfft use pwcom USE wavefunctions_module, ONLY: evc USE uspp, ONLY: okvan USE uspp_param, ONLY: nhm use phcom implicit none integer :: ik ! input: the k point real (DP) :: weight ! input: the weight of the k point complex (DP) :: drhoscf (dffts%nnr), dbecsum (nhm * (nhm + 1) / 2, nat) ! output: the change of the charge densit ! inp/out: the accumulated dbec integer :: mode, flag ! flag =1 if dpsi is used (in solve_linte ! flag!=1 if dpsi is not used (in addusdd ! ! here the local variable ! real (DP) :: wgt ! the effective weight of the k point complex (DP), allocatable :: psi (:), dpsic (:) ! the wavefunctions in real space ! the change of wavefunctions in real space integer :: ibnd, jbnd, ikk, ir, ig ! counters call start_clock ('incdrhoscf') allocate (dpsic( dffts%nnr)) allocate (psi ( dffts%nnr)) wgt = 2.d0 * weight / omega if (lgamma) then ikk = ik else ikk = 2 * ik - 1 endif ! ! dpsi contains the perturbed wavefunctions of this k point ! evc contains the unperturbed wavefunctions of this k point ! ! do ibnd = 1,nbnd_occ(ikk) do ibnd = 1, nbnd psi (:) = (0.d0, 0.d0) do ig = 1, npw psi (nls (igk (ig) ) ) = evc (ig, ibnd) enddo CALL invfft ('Wave', psi, dffts) dpsic(:) =(0.d0, 0.d0) ! ! here we add the term in the valence due to the change of the ! constraint. dvpsi is used as work space, dpsi is unchanged ! if (flag == 1) then dvpsi (:, ibnd) = dpsi (:, ibnd) else dvpsi (:, ibnd) = (0.d0, 0.d0) endif ! call zgemm('N','N', npwq, nbnd, nbnd, (1.d0,0.d0), ! + evq, npwx, prodval(1,1,mode),nbnd, ! + (1.d0,0.d0),dvpsi,npwx) if (okvan) then call errore ('incdrhoscf2', 'US not allowed', 1) ! do jbnd=1,nbnd ! call zaxpy(npwq,prodval(jbnd,ibnd,mode), ! + evq(1,jbnd),1,dvpsi(1,ibnd),1) ! enddo endif do ig = 1, npwq dpsic (nls (igkq (ig) ) ) = dvpsi (ig, ibnd) enddo CALL invfft ('Wave', dpsic, dffts) do ir = 1, dffts%nnr drhoscf (ir) = drhoscf (ir) + wgt * CONJG(psi (ir) ) * dpsic (ir) ! if (ir.lt.20) WRITE( stdout,*) drhoscf(ir) enddo enddo call addusdbec (ik, wgt, dvpsi, dbecsum) ! WRITE( stdout,*) '*********************' ! do ig=1,20 ! WRITE( stdout,*) dbecsum(ig,1) ! enddo ! call stoallocate (ph(.true.)) deallocate (psi) deallocate (dpsic) call stop_clock ('incdrhoscf') return end subroutine incdrhoscf2 PHonon/D3/make.depend0000644000700200004540000003117012053145632013625 0ustar marsamoscmallocate_d3.o : ../../Modules/ions_base.o allocate_d3.o : ../../Modules/uspp.o allocate_d3.o : ../../PHonon/PH/phcom.o allocate_d3.o : ../../PW/src/pwcom.o allocate_d3.o : d3com.o allocate_pert_d3.o : ../../Modules/ions_base.o allocate_pert_d3.o : ../../Modules/kind.o allocate_pert_d3.o : ../../PHonon/PH/phcom.o allocate_pert_d3.o : d3com.o bcast_d3_input.o : ../../Modules/control_flags.o bcast_d3_input.o : ../../Modules/io_files.o bcast_d3_input.o : ../../Modules/ions_base.o bcast_d3_input.o : ../../Modules/mp.o bcast_d3_input.o : ../../Modules/run_info.o bcast_d3_input.o : ../../PHonon/PH/phcom.o bcast_d3_input.o : ../../PW/src/pwcom.o bcast_d3_input.o : d3com.o ch_psi_all2.o : ../../Modules/becmod.o ch_psi_all2.o : ../../Modules/kind.o ch_psi_all2.o : ../../Modules/mp.o ch_psi_all2.o : ../../Modules/mp_global.o ch_psi_all2.o : ../../Modules/uspp.o ch_psi_all2.o : ../../PHonon/PH/phcom.o ch_psi_all2.o : ../../PW/src/pwcom.o close_open.o : ../../Modules/io_files.o close_open.o : ../../Modules/io_global.o close_open.o : ../../PHonon/PH/phcom.o close_open.o : ../../PW/src/pwcom.o close_open.o : d3com.o d0rhod2v.o : ../../Modules/fft_base.o d0rhod2v.o : ../../Modules/fft_interfaces.o d0rhod2v.o : ../../Modules/io_files.o d0rhod2v.o : ../../Modules/io_global.o d0rhod2v.o : ../../Modules/ions_base.o d0rhod2v.o : ../../Modules/kind.o d0rhod2v.o : ../../Modules/mp.o d0rhod2v.o : ../../Modules/mp_global.o d0rhod2v.o : ../../Modules/uspp.o d0rhod2v.o : ../../Modules/wavefunctions.o d0rhod2v.o : ../../PHonon/PH/phcom.o d0rhod2v.o : ../../PW/src/pwcom.o d0rhod2v.o : d3com.o d2mxc.o : ../../Modules/constants.o d2mxc.o : ../../Modules/kind.o d3_exc.o : ../../Modules/fft_base.o d3_exc.o : ../../Modules/io_global.o d3_exc.o : ../../Modules/ions_base.o d3_exc.o : ../../Modules/kind.o d3_exc.o : ../../Modules/mp.o d3_exc.o : ../../Modules/mp_global.o d3_exc.o : ../../PHonon/PH/phcom.o d3_exc.o : ../../PW/src/pwcom.o d3_exc.o : ../../PW/src/scf_mod.o d3_exc.o : d3com.o d3_init.o : ../../Modules/atom.o d3_init.o : ../../Modules/fft_base.o d3_init.o : ../../Modules/ions_base.o d3_init.o : ../../Modules/mp.o d3_init.o : ../../Modules/uspp.o d3_init.o : ../../PHonon/PH/phcom.o d3_init.o : ../../PW/src/pwcom.o d3_init.o : ../../PW/src/symm_base.o d3_init.o : d3com.o d3_readin.o : ../../Modules/control_flags.o d3_readin.o : ../../Modules/io_files.o d3_readin.o : ../../Modules/io_global.o d3_readin.o : ../../Modules/ions_base.o d3_readin.o : ../../Modules/mp.o d3_readin.o : ../../Modules/noncol.o d3_readin.o : ../../Modules/run_info.o d3_readin.o : ../../Modules/uspp.o d3_readin.o : ../../PHonon/PH/phcom.o d3_readin.o : ../../PW/src/pwcom.o d3_readin.o : d3com.o d3_recover.o : ../../Modules/io_files.o d3_recover.o : ../../Modules/io_global.o d3_recover.o : ../../Modules/mp.o d3_recover.o : ../../PHonon/PH/phcom.o d3_recover.o : ../../PW/src/pwcom.o d3_recover.o : d3com.o d3_setup.o : ../../Modules/constants.o d3_setup.o : ../../Modules/control_flags.o d3_setup.o : ../../Modules/fft_base.o d3_setup.o : ../../Modules/funct.o d3_setup.o : ../../Modules/io_files.o d3_setup.o : ../../Modules/io_global.o d3_setup.o : ../../Modules/ions_base.o d3_setup.o : ../../Modules/kind.o d3_setup.o : ../../Modules/mp.o d3_setup.o : ../../Modules/mp_global.o d3_setup.o : ../../Modules/uspp.o d3_setup.o : ../../PHonon/PH/phcom.o d3_setup.o : ../../PW/src/pwcom.o d3_setup.o : ../../PW/src/scf_mod.o d3_setup.o : ../../PW/src/symm_base.o d3_setup.o : d3com.o d3_summary.o : ../../Modules/constants.o d3_summary.o : ../../Modules/control_flags.o d3_summary.o : ../../Modules/fft_base.o d3_summary.o : ../../Modules/io_global.o d3_summary.o : ../../Modules/ions_base.o d3_summary.o : ../../Modules/kind.o d3_summary.o : ../../Modules/run_info.o d3_summary.o : ../../PHonon/PH/phcom.o d3_summary.o : ../../PW/src/pwcom.o d3_summary.o : ../../PW/src/symm_base.o d3_summary.o : d3com.o d3_symdyn.o : ../../Modules/kind.o d3_symdyn.o : ../../Modules/mp.o d3_symdyn.o : ../../Modules/mp_global.o d3_symdynph.o : ../../Modules/constants.o d3_symdynph.o : ../../Modules/kind.o d3_valence.o : ../../Modules/ions_base.o d3_valence.o : ../../Modules/kind.o d3_valence.o : ../../Modules/mp.o d3_valence.o : ../../Modules/mp_global.o d3_valence.o : ../../PHonon/PH/phcom.o d3_valence.o : ../../PW/src/pwcom.o d3_valence.o : d3com.o d3com.o : ../../Modules/kind.o d3dyn_cc.o : ../../Modules/fft_base.o d3dyn_cc.o : ../../Modules/fft_interfaces.o d3dyn_cc.o : ../../Modules/funct.o d3dyn_cc.o : ../../Modules/ions_base.o d3dyn_cc.o : ../../Modules/kind.o d3dyn_cc.o : ../../Modules/mp.o d3dyn_cc.o : ../../Modules/mp_global.o d3dyn_cc.o : ../../PHonon/PH/phcom.o d3dyn_cc.o : ../../PW/src/pwcom.o d3dyn_cc.o : ../../PW/src/scf_mod.o d3dyn_cc.o : d3com.o d3ionq.o : ../../Modules/constants.o d3ionq.o : ../../Modules/io_global.o d3ionq.o : ../../Modules/kind.o d3ionq.o : ../../Modules/mp.o d3ionq.o : ../../Modules/mp_global.o d3matrix.o : ../../Modules/control_flags.o d3matrix.o : ../../Modules/ions_base.o d3matrix.o : ../../Modules/kind.o d3matrix.o : ../../Modules/run_info.o d3matrix.o : ../../PHonon/PH/phcom.o d3matrix.o : ../../PW/src/pwcom.o d3matrix.o : ../../PW/src/symm_base.o d3matrix.o : d3com.o d3toten.o : ../../Modules/control_flags.o d3toten.o : ../../Modules/environment.o d3toten.o : ../../Modules/io_files.o d3toten.o : ../../Modules/io_global.o d3toten.o : ../../Modules/ions_base.o d3toten.o : ../../Modules/mp_global.o d3toten.o : ../../PHonon/PH/phcom.o d3toten.o : ../../PW/src/pwcom.o d3toten.o : d3com.o d3vrho.o : ../../Modules/cell_base.o d3vrho.o : ../../Modules/constants.o d3vrho.o : ../../Modules/fft_base.o d3vrho.o : ../../Modules/fft_interfaces.o d3vrho.o : ../../Modules/io_files.o d3vrho.o : ../../Modules/ions_base.o d3vrho.o : ../../Modules/kind.o d3vrho.o : ../../Modules/mp.o d3vrho.o : ../../Modules/mp_global.o d3vrho.o : ../../Modules/recvec.o d3vrho.o : ../../Modules/uspp.o d3vrho.o : ../../Modules/wavefunctions.o d3vrho.o : ../../PHonon/PH/phcom.o d3vrho.o : ../../PW/src/pwcom.o d3vrho.o : ../../PW/src/scf_mod.o d3vrho.o : d3com.o davcio_drho2.o : ../../Modules/fft_base.o davcio_drho2.o : ../../Modules/io_global.o davcio_drho2.o : ../../Modules/kind.o davcio_drho2.o : ../../Modules/mp.o davcio_drho2.o : ../../Modules/mp_global.o davcio_drho2.o : ../../PHonon/PH/phcom.o davcio_drho2.o : ../../PW/src/pwcom.o dpsi_corr.o : ../../Modules/kind.o dpsi_corr.o : ../../PHonon/PH/phcom.o dpsi_corr.o : ../../PW/src/pwcom.o dpsi_corr.o : d3com.o dpsidpsidv.o : ../../Modules/ions_base.o dpsidpsidv.o : ../../Modules/kind.o dpsidpsidv.o : ../../Modules/mp.o dpsidpsidv.o : ../../Modules/mp_global.o dpsidpsidv.o : ../../PHonon/PH/phcom.o dpsidpsidv.o : ../../PW/src/pwcom.o dpsidpsidv.o : d3com.o dpsidvdpsi.o : ../../Modules/fft_base.o dpsidvdpsi.o : ../../Modules/io_files.o dpsidvdpsi.o : ../../Modules/ions_base.o dpsidvdpsi.o : ../../Modules/kind.o dpsidvdpsi.o : ../../Modules/mp.o dpsidvdpsi.o : ../../Modules/mp_global.o dpsidvdpsi.o : ../../Modules/uspp.o dpsidvdpsi.o : ../../PHonon/PH/phcom.o dpsidvdpsi.o : ../../PW/src/pwcom.o dpsidvdpsi.o : d3com.o dqrhod2v.o : ../../Modules/fft_base.o dqrhod2v.o : ../../Modules/fft_interfaces.o dqrhod2v.o : ../../Modules/io_files.o dqrhod2v.o : ../../Modules/ions_base.o dqrhod2v.o : ../../Modules/kind.o dqrhod2v.o : ../../Modules/mp.o dqrhod2v.o : ../../Modules/mp_global.o dqrhod2v.o : ../../Modules/uspp.o dqrhod2v.o : ../../Modules/wavefunctions.o dqrhod2v.o : ../../PHonon/PH/phcom.o dqrhod2v.o : ../../PW/src/pwcom.o dqrhod2v.o : d3com.o drho_cc.o : ../../Modules/kind.o drho_cc.o : ../../PHonon/PH/phcom.o drho_cc.o : ../../PW/src/pwcom.o drho_cc.o : d3com.o drho_drc.o : ../../Modules/fft_base.o drho_drc.o : ../../Modules/fft_interfaces.o drho_drc.o : ../../Modules/ions_base.o drho_drc.o : ../../Modules/kind.o drho_drc.o : ../../Modules/mp.o drho_drc.o : ../../Modules/uspp.o drho_drc.o : ../../PHonon/PH/phcom.o drho_drc.o : ../../PW/src/pwcom.o drho_drc.o : d3com.o drhod2v.o : ../../Modules/fft_base.o drhod2v.o : ../../Modules/ions_base.o drhod2v.o : ../../Modules/kind.o drhod2v.o : ../../PHonon/PH/phcom.o drhod2v.o : ../../PW/src/pwcom.o drhod2v.o : d3com.o dvdpsi.o : ../../Modules/cell_base.o dvdpsi.o : ../../Modules/fft_base.o dvdpsi.o : ../../Modules/fft_interfaces.o dvdpsi.o : ../../Modules/ions_base.o dvdpsi.o : ../../Modules/mp.o dvdpsi.o : ../../Modules/mp_global.o dvdpsi.o : ../../Modules/recvec.o dvdpsi.o : ../../Modules/uspp.o dvdpsi.o : ../../PHonon/PH/phcom.o dvdpsi.o : ../../PW/src/pwcom.o dvdpsi.o : d3com.o dvscf.o : ../../Modules/fft_base.o dvscf.o : ../../Modules/fft_interfaces.o dvscf.o : ../../Modules/ions_base.o dvscf.o : ../../Modules/kind.o dvscf.o : ../../Modules/uspp.o dvscf.o : ../../PHonon/PH/phcom.o dvscf.o : ../../PW/src/pwcom.o dvscf.o : d3com.o gen_dpdvp.o : ../../Modules/fft_base.o gen_dpdvp.o : ../../Modules/io_files.o gen_dpdvp.o : ../../Modules/ions_base.o gen_dpdvp.o : ../../Modules/kind.o gen_dpdvp.o : ../../Modules/mp.o gen_dpdvp.o : ../../Modules/mp_global.o gen_dpdvp.o : ../../Modules/uspp.o gen_dpdvp.o : ../../Modules/wavefunctions.o gen_dpdvp.o : ../../PHonon/PH/phcom.o gen_dpdvp.o : ../../PW/src/pwcom.o gen_dpdvp.o : d3com.o gen_dwfc.o : ../../Modules/io_global.o gen_dwfc.o : ../../PHonon/PH/phcom.o gen_dwfc.o : ../../PW/src/pwcom.o gen_dwfc.o : d3com.o incdrhoscf2.o : ../../Modules/fft_base.o incdrhoscf2.o : ../../Modules/fft_interfaces.o incdrhoscf2.o : ../../Modules/ions_base.o incdrhoscf2.o : ../../Modules/kind.o incdrhoscf2.o : ../../Modules/uspp.o incdrhoscf2.o : ../../Modules/wavefunctions.o incdrhoscf2.o : ../../PHonon/PH/phcom.o incdrhoscf2.o : ../../PW/src/pwcom.o openfild3.o : ../../Modules/control_flags.o openfild3.o : ../../Modules/fft_base.o openfild3.o : ../../Modules/io_files.o openfild3.o : ../../Modules/io_global.o openfild3.o : ../../Modules/mp_global.o openfild3.o : ../../PHonon/PH/phcom.o openfild3.o : ../../PW/src/pwcom.o openfild3.o : d3com.o print_clock_d3.o : ../../Modules/io_global.o print_clock_d3.o : d3com.o psymd0rho.o : ../../Modules/fft_base.o psymd0rho.o : ../../Modules/ions_base.o psymd0rho.o : ../../Modules/kind.o psymd0rho.o : ../../Modules/mp_global.o psymd0rho.o : ../../PHonon/PH/phcom.o psymd0rho.o : ../../PW/src/pwcom.o psymd0rho.o : ../../PW/src/symm_base.o psymd0rho.o : d3com.o qstar_d3.o : ../../Modules/kind.o read_ef.o : ../../Modules/io_global.o read_ef.o : ../../Modules/mp.o read_ef.o : ../../PW/src/pwcom.o read_ef.o : d3com.o rotate_and_add_d3.o : ../../Modules/constants.o rotate_and_add_d3.o : ../../Modules/kind.o set_d3irr.o : ../../Modules/control_flags.o set_d3irr.o : ../../Modules/io_files.o set_d3irr.o : ../../Modules/ions_base.o set_d3irr.o : ../../Modules/kind.o set_d3irr.o : ../../PHonon/PH/phcom.o set_d3irr.o : ../../PW/src/pwcom.o set_d3irr.o : ../../PW/src/symm_base.o set_d3irr.o : d3com.o set_efsh.o : ../../Modules/fft_base.o set_efsh.o : ../../Modules/fft_interfaces.o set_efsh.o : ../../Modules/io_global.o set_efsh.o : ../../Modules/kind.o set_efsh.o : ../../Modules/mp.o set_efsh.o : ../../Modules/mp_global.o set_efsh.o : ../../PHonon/PH/phcom.o set_efsh.o : ../../PW/src/pwcom.o set_efsh.o : d3com.o set_sym_irr.o : ../../Modules/constants.o set_sym_irr.o : ../../Modules/kind.o set_sym_irr.o : ../../Modules/mp.o set_sym_irr.o : ../../Modules/mp_global.o solve_linter_d3.o : ../../Modules/cell_base.o solve_linter_d3.o : ../../Modules/fft_base.o solve_linter_d3.o : ../../Modules/io_files.o solve_linter_d3.o : ../../Modules/io_global.o solve_linter_d3.o : ../../Modules/ions_base.o solve_linter_d3.o : ../../Modules/kind.o solve_linter_d3.o : ../../Modules/mp.o solve_linter_d3.o : ../../Modules/mp_global.o solve_linter_d3.o : ../../Modules/recvec.o solve_linter_d3.o : ../../Modules/uspp.o solve_linter_d3.o : ../../Modules/wavefunctions.o solve_linter_d3.o : ../../PHonon/PH/phcom.o solve_linter_d3.o : ../../PW/src/pwcom.o solve_linter_d3.o : d3com.o stop_d3.o : ../../Modules/control_flags.o stop_d3.o : ../../Modules/io_files.o stop_d3.o : ../../Modules/mp_global.o stop_d3.o : ../../PHonon/PH/phcom.o stop_d3.o : ../../PW/src/pwcom.o stop_d3.o : d3com.o sym_def1.o : ../../Modules/kind.o sym_def1.o : ../../PHonon/PH/phcom.o sym_def1.o : ../../PW/src/pwcom.o sym_def1.o : d3com.o symd0rho.o : ../../Modules/kind.o trntnsc_3.o : ../../Modules/kind.o w_1gauss.o : ../../Modules/constants.o w_1gauss.o : ../../Modules/kind.o write_aux.o : ../../Modules/ions_base.o write_aux.o : ../../PHonon/PH/phcom.o write_aux.o : ../../PW/src/pwcom.o write_aux.o : d3com.o write_d3dyn.o : ../../Modules/kind.o write_igk.o : ../../Modules/io_files.o write_igk.o : ../../PHonon/PH/phcom.o write_igk.o : ../../PW/src/pwcom.o writed3dyn_5.o : ../../Modules/io_global.o writed3dyn_5.o : ../../Modules/ions_base.o writed3dyn_5.o : ../../Modules/kind.o writed3dyn_5.o : ../../PHonon/PH/phcom.o writed3dyn_5.o : ../../PW/src/pwcom.o writed3dyn_5.o : d3com.o PHonon/D3/allocate_d3.f900000644000700200004540000000353412053145632014224 0ustar marsamoscm! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine allocate_d3 !----------------------------------------------------------------------- ! ! dynamical allocation of arrays: quantities needed for the third ! derivative of the total energy ! USE ions_base, ONLY : nat, ntyp => nsp USE uspp, ONLY : nkb, vkb use pwcom use phcom use d3com implicit none call allocate_phq if (lgamma) then vlocg0 => vlocq npertg0=> npert vkb0 => vkb ug0 => u else allocate (vlocg0( ngm, ntyp)) allocate (ug0( 3*nat, 3*nat)) allocate (npertg0( 3*nat)) allocate (vkb0( npwx , nkb)) endif allocate (psidqvpsi( nbnd, nbnd)) allocate (d3dyn( 3 * nat, 3 * nat, 3 * nat)) if (degauss.ne.0.d0) allocate (ef_sh( 3 * nat)) allocate (d3dyn_aux1 ( 3 * nat, 3 * nat, 3 * nat)) allocate (d3dyn_aux2 ( 3 * nat, 3 * nat, 3 * nat)) allocate (d3dyn_aux3 ( 3 * nat, 3 * nat, 3 * nat)) allocate (d3dyn_aux4 ( 3 * nat, 3 * nat, 3 * nat)) allocate (d3dyn_aux5 ( 3 * nat, 3 * nat, 3 * nat)) allocate (d3dyn_aux6 ( 3 * nat, 3 * nat, 3 * nat)) allocate (d3dyn_aux7 ( 3 * nat, 3 * nat, 3 * nat)) allocate (d3dyn_aux8 ( 3 * nat, 3 * nat, 3 * nat)) allocate (d3dyn_aux9 ( 3 * nat, 3 * nat, 3 * nat)) d3dyn_aux1 (:,:,:) = (0.d0, 0.d0) d3dyn_aux2 (:,:,:) = (0.d0, 0.d0) d3dyn_aux3 (:,:,:) = (0.d0, 0.d0) d3dyn_aux4 (:,:,:) = (0.d0, 0.d0) d3dyn_aux5 (:,:,:) = (0.d0, 0.d0) d3dyn_aux6 (:,:,:) = (0.d0, 0.d0) d3dyn_aux7 (:,:,:) = (0.d0, 0.d0) d3dyn_aux8 (:,:,:) = (0.d0, 0.d0) d3dyn_aux9 (:,:,:) = (0.d0, 0.d0) return end subroutine allocate_d3 PHonon/D3/w_1gauss.f900000644000700200004540000000340512053145632013600 0ustar marsamoscm! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- function w_1gauss (x, n) !----------------------------------------------------------------------- ! ! the derivative of w0gauss: ! ! --> (n=-99): second derivative of Fermi-Dirac function ! USE kinds, ONLY : DP USE constants, ONLY : sqrtpm1 ! implicit none real (DP) :: w_1gauss, x ! output: the value of the function ! input: the point where to compute the function integer :: n ! input: the order of the smearing function ! ! here the local variables ! real (DP) :: a, arg, hp, hd, aux1, aux2 ! the coefficients a_n ! the argument of the exponential ! the hermite function ! the hermite function ! auxiliary variable ! auxiliary variable integer :: i, ni ! counter on n values ! counter on 2n values ! Fermi-Dirac smearing if (n.eq. - 99) then aux1 = exp (x) aux2 = exp ( - x) w_1gauss = (aux2 - aux1) / (2.d0 + aux1 + aux2) **2 return endif ! arg = min (200.d0, x**2) w_1gauss = - 2.d0 * x * exp ( - arg) * sqrtpm1 if (n.eq.0) return hd = exp ( - arg) hp = 2.d0 * x * exp ( - arg) ni = 1 a = sqrtpm1 do i = 1, n hd = 2.0d0 * x * hp - 2.0d0 * DBLE (ni) * hd ni = ni + 1 a = - a / (DBLE (i) * 4.0d0) hp = 2.0d0 * x * hd-2.0d0 * DBLE (ni) * hp ni = ni + 1 w_1gauss = w_1gauss - a * hp enddo return end function w_1gauss PHonon/D3/d3_valence.f900000644000700200004540000002147612053145632014062 0ustar marsamoscm! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine d3_valence !----------------------------------------------------------------------- ! USE ions_base, ONLY : nat USE kinds, only : DP use pwcom use phcom use d3com USE mp_global, ONLY : inter_pool_comm, intra_pool_comm USE mp, ONLY : mp_sum implicit none integer :: ik, ikk, ikq, nu_i, nu_j, nu_k, ibnd, jbnd, kbnd, nrec real (DP) :: de1, de2, de3, wg1, wg2, wg3, wwg1, wwg2, d_dos, wrk, & wga (nbnd), wgq (nbnd), w0g (nbnd), w1g (nbnd) real (DP), external :: wgauss, w0gauss, w_1gauss complex (DP) :: wrk1, aux (3 * nat) complex (DP), allocatable :: pdvp_i (:,:), pdvp_j (:,:), dpsidvpsi (:,:), & pdvp_k (:,:), aux1 (:,:,:), aux2 (:,:,:), aux3 (:,:,:), aux4 (:,:,:) if (degauss == 0.d0) return allocate (pdvp_i( nbnd, nbnd)) allocate (pdvp_j( nbnd, nbnd)) allocate (pdvp_k( nbnd, nbnd)) allocate (aux1 ( 3 * nat, 3 * nat, 3 * nat)) allocate (aux2 ( 3 * nat, 3 * nat, 3 * nat)) allocate (aux3 ( 3 * nat, 3 * nat, 3 * nat)) allocate (aux4 ( 3 * nat, 3 * nat, 3 * nat)) allocate (dpsidvpsi( nbnd, nbnd)) aux1(:,:,:) = (0.d0, 0.d0) aux2(:,:,:) = (0.d0, 0.d0) aux3(:,:,:) = (0.d0, 0.d0) aux4(:,:,:) = (0.d0, 0.d0) call read_ef do ik = 1, nksq if (lgamma) then ikk = ik ikq = ik else ikk = 2 * ik - 1 ikq = 2 * ik endif do ibnd = 1, nbnd wga (ibnd) = wgauss ( (ef - et (ibnd, ikk) ) / degauss, ngauss) wgq (ibnd) = wgauss ( (ef - et (ibnd, ikq) ) / degauss, ngauss) w0g (ibnd) = w0gauss ( (ef - et (ibnd, ikk) ) / degauss, ngauss) & / degauss w1g (ibnd) = w_1gauss ( (ef - et (ibnd, ikk) ) / degauss, ngauss) & / (degauss**2) enddo do nu_i = 1, 3 * nat if (q0mode (nu_i) ) then nrec = nu_i + (ik - 1) * 3 * nat call davcio (pdvp_i, lrpdqvp, iupd0vp, nrec, - 1) do nu_j = 1, 3 * nat nrec = nu_j + (ik - 1) * 3 * nat call davcio (pdvp_j, lrpdqvp, iupdqvp, nrec, - 1) do nu_k = 1, 3 * nat nrec = nu_k + (ik - 1) * 3 * nat call davcio (pdvp_k, lrpdqvp, iupdqvp, nrec, - 1) do ibnd = 1, nbnd wg1 = wga (ibnd) wwg1 = w0g (ibnd) do jbnd = 1, nbnd wg2 = wga (jbnd) wwg2 = w0g (jbnd) de1 = et (ibnd, ikk) - et (jbnd, ikk) do kbnd = 1, nbnd wg3 = wgq (kbnd) de2 = et (jbnd, ikk) - et (kbnd, ikq) de3 = et (kbnd, ikq) - et (ibnd, ikk) if (abs (de1) < 2.0d-5 .and. abs (de2) < 2.0d-5 & .and. abs (de3) < 2.0d-5) then wrk = 0.5d0 * w1g (ibnd) elseif (abs (de1) < 1.0d-5) then wrk = ( (wg1 - wg3) / de2 + wwg1) / de3 elseif (abs (de2) < 1.0d-5) then wrk = ( (wg2 - wg1) / de3 + wwg2) / de1 elseif (abs (de3) < 1.0d-5) then wrk = ( (wg3 - wg2) / de1 + wwg1) / de2 else wrk = - (wg1 * de2 + wg2 * de3 + wg3 * de1) / & (de1 * de2 * de3) endif aux1 (nu_i, nu_j, nu_k) = aux1 (nu_i, nu_j, nu_k) + & 2.d0 * wrk * wk (ikk) * pdvp_i (ibnd, jbnd) * & CONJG(pdvp_j (kbnd, jbnd) ) * pdvp_k (kbnd, ibnd) enddo enddo enddo enddo enddo endif enddo enddo do ik = 1, nksq if (lgamma) then ikk = ik ikq = ik else ikk = 2 * ik - 1 ikq = 2 * ik endif do nu_j = 1, 3 * nat nrec = nu_j + (ik - 1) * 3 * nat call davcio (pdvp_j, lrpdqvp, iupdqvp, nrec, - 1) do nu_k = 1, 3 * nat nrec = nu_k + (ik - 1) * 3 * nat call davcio (pdvp_k, lrpdqvp, iupdqvp, nrec, - 1) nrec = nu_j + (nu_k - 1) * 3 * nat + (ik - 1) * 9 * nat * nat call davcio (dpsidvpsi, lrdpdvp, iudpdvp_1, nrec, - 1) do nu_i = 1, 3 * nat if (q0mode (nu_i) .or.lgamma) then wrk1 = CMPLX(0.d0, 0.d0,kind=DP) do ibnd = 1, nbnd do jbnd = 1, nbnd de1 = et (ibnd, ikk) - et (jbnd, ikq) if (abs (de1) > 1.0d-5) then wrk = (w0gauss ( (ef - et (ibnd, ikk) ) / degauss, ngauss) & / degauss - w0gauss ( (ef - et (jbnd, ikq) ) / degauss, & ngauss) / degauss) / de1 else wrk = - w_1gauss ( (ef - et (ibnd, ikk) ) / degauss, ngauss) & / (degauss**2) endif wrk1 = wrk1 + wk (ikk) * wrk * ef_sh (nu_i) * CONJG(pdvp_j ( & jbnd, ibnd) ) * pdvp_k (jbnd, ibnd) enddo enddo aux2 (nu_i, nu_j, nu_k) = aux2 (nu_i, nu_j, nu_k) + wrk1 if (lgamma) then aux2 (nu_k, nu_i, nu_j) = aux2 (nu_k, nu_i, nu_j) + wrk1 aux2 (nu_j, nu_k, nu_i) = aux2 (nu_j, nu_k, nu_i) + wrk1 endif wrk1 = CMPLX(0.d0, 0.d0,kind=DP) do ibnd = 1, nbnd wrk1 = wrk1 + wk (ikk) * ef_sh (nu_i) * dpsidvpsi (ibnd, ibnd) & * w0gauss ( (ef - et (ibnd, ikk) ) / degauss, ngauss) / & degauss enddo aux2 (nu_i, nu_j, nu_k) = aux2 (nu_i, nu_j, nu_k) + wrk1 aux2 (nu_i, nu_k, nu_j) = aux2 (nu_i, nu_k, nu_j) + & CONJG(wrk1) if (lgamma) then aux2 (nu_k, nu_i, nu_j) = aux2 (nu_k, nu_i, nu_j) + wrk1 aux2 (nu_j, nu_i, nu_k) = aux2 (nu_j, nu_i, nu_k) + & CONJG(wrk1) aux2 (nu_j, nu_k, nu_i) = aux2 (nu_j, nu_k, nu_i) + wrk1 aux2 (nu_k, nu_j, nu_i) = aux2 (nu_k, nu_j, nu_i) + & CONJG(wrk1) endif endif enddo enddo enddo enddo if (lgamma) then do nu_i = 1, 3 * nat if (.not.q0mode (nu_i) ) then do nu_j = 1, 3 * nat do nu_k = 1, 3 * nat aux2 (nu_i, nu_j, nu_k) = CMPLX(0.d0, 0.d0,kind=DP) enddo enddo endif enddo endif if (lgamma) then d_dos = 0.d0 aux(:) = (0.d0, 0.d0) do ik = 1, nksq ikk = ik do ibnd = 1, nbnd d_dos = d_dos + wk (ikk) * w_1gauss ( (ef - et (ibnd, ikk) ) & / degauss, ngauss) / (degauss**2) enddo do nu_i = 1, 3 * nat nrec = nu_i + (ik - 1) * 3 * nat call davcio (pdvp_i, lrpdqvp, iupd0vp, nrec, - 1) do ibnd = 1, nbnd aux (nu_i) = aux (nu_i) + pdvp_i (ibnd, ibnd) * wk (ikk) & * w_1gauss ( (ef - et (ibnd, ikk) ) / degauss, ngauss) / & (degauss**2) enddo enddo enddo do nu_i = 1, 3 * nat if (q0mode (nu_i) ) then do nu_j = 1, 3 * nat do nu_k = 1, 3 * nat aux3 (nu_i, nu_j, nu_k) = aux3 (nu_i, nu_j, nu_k) + & ef_sh (nu_i) * ef_sh (nu_j) * aux (nu_k) + & ef_sh (nu_j) * ef_sh (nu_k) * aux (nu_i) + & ef_sh (nu_k) * ef_sh (nu_i) * aux (nu_j) aux4 (nu_i, nu_j, nu_k) = aux4 (nu_i, nu_j, nu_k) - & ef_sh (nu_i) * ef_sh (nu_j) * ef_sh (nu_k) * d_dos enddo enddo endif enddo endif #ifdef __MPI call mp_sum( aux1, inter_pool_comm ) call mp_sum( aux2, inter_pool_comm ) if (lgamma) then call mp_sum( aux3, inter_pool_comm ) call mp_sum( aux4, inter_pool_comm ) endif #endif d3dyn = d3dyn + aux1 + aux2 + aux3 + aux4 d3dyn_aux7 = d3dyn_aux7 + aux1 + aux2 + aux3 + aux4 deallocate (pdvp_i) deallocate (pdvp_j) deallocate (pdvp_k) deallocate (aux1) deallocate (aux2) deallocate (aux3) deallocate (aux4) deallocate (dpsidvpsi) return end subroutine d3_valence PHonon/Gamma/0000755000700200004540000000000012053440276012303 5ustar marsamoscmPHonon/Gamma/find_equiv_sites.f900000644000700200004540000000237712053145632016172 0ustar marsamoscm! ! Copyright (C) 2003 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! SUBROUTINE find_equiv_sites (nat,nax,nsym,irt,has_equivalent, & n_diff_sites,n_equiv_atoms,equiv_atoms) ! IMPLICIT NONE INTEGER :: nat, nax, nsym, na, nb, ns, n_diff_sites, irt(48,nat), & equiv_atoms(nax,nat), n_equiv_atoms(nax), has_equivalent(nax) ! n_diff_sites = 0 DO na = 1,nat has_equivalent(na) = 0 ENDDO ! DO na = 1,nat IF (has_equivalent(na)==0) THEN n_diff_sites = n_diff_sites + 1 n_equiv_atoms (n_diff_sites) = 1 equiv_atoms(n_diff_sites,1) = na ! DO nb = na+1,nat DO ns = 1, nsym IF ( irt(ns,nb) == na) THEN has_equivalent(nb) = 1 n_equiv_atoms (n_diff_sites) = & n_equiv_atoms (n_diff_sites) + 1 equiv_atoms(n_diff_sites, & n_equiv_atoms(n_diff_sites)) = nb GOTO 10 ENDIF ENDDO 10 CONTINUE ENDDO ENDIF ENDDO ! RETURN END SUBROUTINE find_equiv_sites PHonon/Gamma/cgcom.f900000644000700200004540000000531312053145632013713 0ustar marsamoscm! ! Copyright (C) 2003 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !---------------------------------------------------------------------------- ! ! ... These are PHONON-specific modules (Conjugate Gradient version) ! MODULE phunits ! SAVE ! CHARACTER(len=256) :: & fildyn CHARACTER(len=75) :: & title_ph INTEGER :: & iuwfc, &! iubar, &! iudwf, &! iuscf, &! iuvkb, &! lrwfc, &! lrbar, &! lrdwf, &! lrscf ! ! END MODULE phunits ! ! MODULE flags ! SAVE ! LOGICAL :: & trans, &! epsil, &! raman, &! equil, &! nlcc_any, &! asr, &! recover ! END MODULE flags ! ! MODULE dielectric USE kinds, ONLY : DP ! SAVE ! REAL(DP) :: & epsilon0(3,3) REAL(DP), ALLOCATABLE :: & zstar(:,:,:) ! END MODULE dielectric ! ! MODULE modes1 USE kinds, ONLY : DP ! SAVE ! INTEGER :: & nmodes REAL(DP), ALLOCATABLE :: & dyn(:,:), &! u(:,:) ! ! END MODULE modes1 ! ! MODULE cgconv USE kinds, ONLY : DP ! SAVE ! INTEGER :: & niter_ph ! REAL(DP) :: tr2_ph ! END MODULE cgconv ! ! MODULE AA USE kinds, ONLY : DP ! SAVE ! COMPLEX(DP), ALLOCATABLE, TARGET :: & aux2(:), &! aux3(:) ! REAL(DP), ALLOCATABLE, TARGET :: & auxr(:) ! ! END MODULE AA ! ! MODULE dmu USE kinds, ONLY : DP ! SAVE ! REAL(DP), ALLOCATABLE:: & dmuxc(:), &! d V_xc / d rho grho(:,:,:), &! gradient of the unperturbed density dvxc_rr(:,:,:), &! dvxc_sr(:,:,:), &! derivatives of the E_xc functional w.r.t. dvxc_ss(:,:,:), &! r=rho and s=|grad(rho)| dvxc_s (:,:,:) ! END MODULE dmu ! ! MODULE phon USE kinds, ONLY : DP ! SAVE ! COMPLEX(DP), ALLOCATABLE:: & dvpsi(:,:), &! dpsi(:,:) ! ! END MODULE phon ! ! MODULE symmetry ! SAVE ! INTEGER :: & n_diff_sites, &! nasr INTEGER, ALLOCATABLE :: & equiv_atoms(:,:), &! n_equiv_atoms(:) ! INTEGER, ALLOCATABLE :: & has_equivalent(:) ! ! END MODULE symmetry ! ! MODULE diffs USE kinds, ONLY : DP ! SAVE ! INTEGER :: & nderiv, &! first, &! last ! REAL(DP) :: & deltatau ! ! END MODULE diffs ! ! MODULE cgcom USE cgconv USE phunits USE flags USE modes1 USE AA USE phon USE diffs USE dmu USE symmetry USE dielectric END MODULE cgcom PHonon/Gamma/dynmatcc.f900000644000700200004540000001057512053145632014433 0ustar marsamoscm! ! Copyright (C) 2003-2007 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !-------------------------------------------------------------------- SUBROUTINE dynmatcc(dyncc) !-------------------------------------------------------------------- ! USE kinds, ONLY : DP USE ions_base, ONLY : ntyp => nsp, nat, ityp, tau USE atom, ONLY : rgrid USE constants, ONLY : tpi USE cell_base, ONLY : omega, tpiba2 USE ener, ONLY : etxc, vtxc USE uspp_param, ONLY : upf USE fft_base, ONLY : dfftp USE fft_interfaces, ONLY : fwfft USE gvect, ONLY : nl, ngm, igtongl, ngl, g, gg, gl USE scf, ONLY : rho, rho_core, rhog_core USE wavefunctions_module, ONLY: psic USE wvfct, ONLY: nbnd, npwx, npw, g2kin, igk USE cgcom USE mp_global, ONLY : intra_pool_comm USE mp, ONLY : mp_sum IMPLICIT NONE real(DP):: dyncc(3*nat,nmodes) ! INTEGER:: i,j,na,nb,nta,ntb,ir,ig,nt, nu_i,nu_j,mu_i,mu_j COMPLEX(DP), POINTER:: vxc(:), work1(:), gc(:,:) COMPLEX(DP) :: exc real(DP), ALLOCATABLE:: rhocg(:), dyncc1(:,:,:,:) real(DP) :: exg LOGICAL :: nlcc(ntyp) ! ! dyncc(:,:) = 0.d0 ! IF ( any( upf(1:ntyp)%nlcc ) ) GOTO 10 RETURN 10 CONTINUE ! work1 => psic vxc => aux2 ALLOCATE ( dyncc1( 3,nat,3,nat)) ALLOCATE ( gc ( dfftp%nnr, 3)) ALLOCATE ( rhocg( ngl)) ! CALL v_xc (rho, rho_core, rhog_core, etxc, vtxc, vxc) ! CALL fwfft ( 'Dense', vxc, dfftp ) ! dyncc1(:,:,:,:) = 0.d0 ! temporary nlcc(1:ntyp) = upf(1:ntyp)%nlcc DO na=1,nat nta=ityp(na) IF ( upf(nta)%nlcc ) THEN CALL drhoc (ngl, gl, omega, tpiba2, rgrid(nta)%mesh, rgrid(nta)%r, & rgrid(nta)%rab, upf(nta)%rho_atc, rhocg) DO ig=1,ngm exg = tpi* ( g(1,ig)*tau(1,na) + & g(2,ig)*tau(2,na) + & g(3,ig)*tau(3,na) ) exc = cmplx(cos(exg),-sin(exg),kind=DP)*tpiba2 work1(ig)= rhocg(igtongl(ig))* exc * conjg(vxc(nl(ig))) gc(ig,1) = g(1,ig) * exc * (0.0d0,-1.0d0) gc(ig,2) = g(2,ig) * exc * (0.0d0,-1.0d0) gc(ig,3) = g(3,ig) * exc * (0.0d0,-1.0d0) ENDDO DO i=1,3 DO j=1,3 DO ig=1,ngm dyncc1(i,na,j,na) = dyncc1(i,na,j,na) - & dble(work1(ig)) * g(i,ig) * g(j,ig) ENDDO ENDDO ENDDO DO i=1,3 CALL dvb_cc (nlcc, nt, ngm, dfftp%nnr, & nl,igtongl,rhocg,dmuxc,gc(1,i),aux3,gc(1,i)) ENDDO DO nb=1,nat ntb=ityp(nb) IF ( upf(ntb)%nlcc ) THEN CALL drhoc (ngl, gl, omega, tpiba2, rgrid(ntb)%mesh, & rgrid(ntb)%r, rgrid(ntb)%rab, upf(ntb)%rho_atc,& rhocg) DO ig=1,ngm exg = tpi* ( g(1,ig)*tau(1,nb) + & g(2,ig)*tau(2,nb) + & g(3,ig)*tau(3,nb) ) exc = -cmplx(sin(exg),cos(exg),kind=DP) work1(ig) = exc * rhocg(igtongl(ig)) ENDDO DO i=1,3 DO j=1,3 DO ig=1,ngm dyncc1(i,na,j,nb) = dyncc1(i,na,j,nb) + & dble( work1(ig)*conjg(gc(ig,i)))*g(j,ig) ENDDO ENDDO ENDDO ENDIF ENDDO ENDIF ENDDO ! DEALLOCATE(rhocg) DEALLOCATE(gc) #ifdef __MPI CALL mp_sum( dyncc1, intra_pool_comm ) #endif CALL dscal(3*nat*3*nat,-omega,dyncc1,1) ! ! dyncc1 contains the entire dynamical matrix (core-correction part) ! in cartesian coordinates: transform to generic modes ! DO nu_i=1,nmodes IF ( has_equivalent((nu_i-1)/3+1)==0 ) THEN DO nu_j=1,nmodes DO mu_i=1,3*nat na=(mu_i-1)/3+1 i = mu_i-3*(na-1) DO mu_j=1,3*nat nb=(mu_j-1)/3+1 j = mu_j-3*(nb-1) dyncc(nu_i,nu_j) = dyncc(nu_i,nu_j) + & dyncc1(i,na,j,nb)*u(mu_i,nu_i)*u(mu_j,nu_j) ENDDO ENDDO ENDDO ENDIF ENDDO DEALLOCATE(dyncc1) ! RETURN END SUBROUTINE dynmatcc PHonon/Gamma/drhodv.f900000644000700200004540000000274712053145632014121 0ustar marsamoscm! ! Copyright (C) 2003 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- SUBROUTINE drhodv(nu_i) !----------------------------------------------------------------------- ! ! calculate the electronic term of the dynamical matrix ! USE pwcom USE cgcom USE mp_global, ONLY : intra_pool_comm USE mp, ONLY : mp_sum IMPLICIT NONE INTEGER :: nu_i ! INTEGER :: nu_j, ibnd, kpoint real(DP) :: dynel(nmodes), work(nbnd) ! CALL start_clock('drhodv') ! dynel(:) = 0.d0 kpoint = 1 ! do kpoint=1,nks ! !** calculate the dynamical matrix () ! DO nu_j = 1,nmodes ! ! DeltaV*psi(ion) for mode nu_j is recalculated ! CALL dvpsi_kb(kpoint,nu_j) ! ! this is the real part of ! CALL pw_dot('N',npw,nbnd,dvpsi,npwx,dpsi ,npwx,work) DO ibnd = 1,nbnd dynel(nu_j) = dynel(nu_j) + 2.0d0*wk(kpoint)*work(ibnd) ENDDO ENDDO #ifdef __MPI CALL mp_sum( dynel, intra_pool_comm ) #endif ! ! NB this must be done only at the end of the calculation! ! DO nu_j = 1,nmodes dyn(nu_i,nu_j) = - (dyn(nu_i,nu_j)+dynel(nu_j)) ENDDO ! CALL stop_clock('drhodv') ! RETURN END SUBROUTINE drhodv PHonon/Gamma/generate_effective_charges.f900000644000700200004540000000372412053145632020135 0ustar marsamoscm! ! Copyright (C) 2003-2010 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- SUBROUTINE generate_effective_charges (nat, nsym, s, invs, irt, at, bg, & n_diff_sites, equiv_atoms, has_equivalent, zstar) !----------------------------------------------------------------------- ! ! generate all effective charges ! USE kinds, ONLY : DP USE symme, ONLY : crys_to_cart, cart_to_crys IMPLICIT NONE INTEGER :: nat, nsym, n_diff_sites, irt(48,nat), equiv_atoms(nat,nat),& s(3,3,48), has_equivalent(nat), invs(48) INTEGER :: isym, na, ni, nj, sni, i, j, k, l real(DP) :: zstar(3,3,nat), at(3,3), bg(3,3) LOGICAL :: done(nat), no_equivalent_atoms ! no_equivalent_atoms=.true. DO na = 1,nat no_equivalent_atoms = no_equivalent_atoms .and. has_equivalent(na)==0 ENDDO IF (no_equivalent_atoms) RETURN ! transform to crystal axis DO na = 1,nat IF (has_equivalent(na)==0 ) THEN CALL cart_to_crys ( zstar(:,:,na) ) done(na)=.true. ELSE zstar(:,:,na) = 0.d0 done(na)=.false. ENDIF ENDDO ! DO isym = 1,nsym DO na = 1,n_diff_sites ni = equiv_atoms(na,1) sni = irt(isym,ni) IF ( .not.done(sni) ) THEN DO i = 1,3 DO j = 1,3 DO k = 1,3 DO l = 1,3 zstar(i,j,sni) = zstar(i,j,sni) + & s(i,k,invs(isym))*s(j,l,invs(isym))*zstar(k,l,ni) ENDDO ENDDO ENDDO ENDDO done(sni)=.true. ENDIF ENDDO ENDDO ! back to cartesian axis DO na = 1,nat CALL crys_to_cart ( zstar(:,:,na) ) ENDDO ! RETURN END SUBROUTINE generate_effective_charges PHonon/Gamma/dvb_cc.f900000644000700200004540000000227612053145632014050 0ustar marsamoscm! ! Copyright (C) 2003 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !--------------------------------------------------------------------- SUBROUTINE dvb_cc (nlcc,npseu,ngm,nrxx, & nl,igtongl,rho_core,dmuxc,ga,aux,dvb_nlcc) !--------------------------------------------------------------------- ! calculate the core-correction contribution to Delta V bare ! USE kinds, ONLY : dp USE fft_base, ONLY : dffts, dfftp USE fft_interfaces, ONLY : fwfft, invfft IMPLICIT NONE INTEGER:: npseu,ngm,nrxx,np,ng,i LOGICAL :: nlcc(npseu) INTEGER :: nl(ngm), igtongl(ngm) real(dp) :: rho_core(*), dmuxc(nrxx) COMPLEX(dp) :: ga(ngm), dvb_nlcc(ngm), aux(nrxx) ! DO np=1,npseu IF(nlcc(np)) GOTO 10 ENDDO RETURN 10 CONTINUE ! aux(:) = (0.d0, 0.d0) DO ng=1,ngm aux(nl(ng)) = ga(ng) * rho_core(igtongl(ng)) ENDDO CALL invfft ('Dense', aux, dfftp) ! aux(:) = aux(:) * dmuxc(:) ! CALL fwfft ('Dense', aux, dfftp) DO ng=1,ngm dvb_nlcc(ng) = aux(nl(ng)) ENDDO ! RETURN END SUBROUTINE dvb_cc PHonon/Gamma/cg_setupdgc.f900000644000700200004540000001077512053145632015122 0ustar marsamoscm! ! Copyright (C) 2003 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- SUBROUTINE cg_setupdgc !----------------------------------------------------------------------- ! Setup all arrays needed in the gradient correction case ! This version requires on input allocated array ! USE kinds, ONLY: DP USE pwcom USE scf, ONLY : rho, rho_core, rhog_core USE cgcom USE funct, ONLY: gcxc, gcx_spin, gcc_spin, dgcxc, dgcxc_spin, dft_is_gradient USE fft_base, ONLY: dfftp ! IMPLICIT NONE INTEGER k, is real(DP) & & grho2(2), rh, zeta, grh2, epsr, epsg, fac, & & sx,sc,v1x,v2x,v1c,v2c,vrrx,vsrx,vssx, & & vrrc,vsrc,vssc, & & v1xup,v1xdw,v2xup,v2xdw, & & v1cup,v1cdw, & & vrrxup,vrrxdw,vrsxup,vrsxdw,vssxup,vssxdw, & & vrrcup,vrrcdw,vrscup,vrscdw, & & vrzcup,vrzcdw ! PARAMETER (epsr=1.0d-6, epsg=1.0d-10) ! IF (.not. dft_is_gradient() ) RETURN CALL start_clock('setup_dgc') ! dvxc_rr(:,:,:) = 0.d0 dvxc_sr(:,:,:) = 0.d0 dvxc_ss(:,:,:) = 0.d0 dvxc_s (:,:,:) = 0.d0 grho (:,:,:) = 0.d0 ! ! add rho_core ! fac=1.d0/dble(nspin) IF (nlcc_any) THEN DO is=1,nspin rho%of_r(:,is) = fac * rho_core(:) + rho%of_r(:,is) rho%of_g(:,is) = fac * rhog_core(:) + rho%of_g(:,is) ENDDO ENDIF DO is=1,nspin CALL gradrho (dfftp%nr1x,dfftp%nr2x,dfftp%nr3x,dfftp%nr1,dfftp%nr2,dfftp%nr3,dfftp%nnr,rho%of_g(1,is), & ngm,g,nl,grho(1,1,is)) ENDDO ! IF (nspin==1) THEN DO k = 1,dfftp%nnr grho2(1)=grho(1,k,1)**2+grho(2,k,1)**2+grho(3,k,1)**2 IF (abs(rho%of_r(k,1))>epsr.and.grho2(1)>epsg) THEN CALL gcxc(rho%of_r(k,nspin),grho2(1),sx,sc,v1x,v2x,v1c,v2c) CALL dgcxc(rho%of_r(k,nspin),grho2(1),vrrx,vsrx,vssx,vrrc,vsrc,vssc) dvxc_rr(k,1,1) = e2 * ( vrrx + vrrc ) dvxc_sr(k,1,1) = e2 * ( vsrx + vsrc ) dvxc_ss(k,1,1) = e2 * ( vssx + vssc ) dvxc_s (k,1,1) = e2 * ( v2x + v2c ) ENDIF ENDDO ELSE DO k = 1,dfftp%nnr grho2(2)=grho(1,k,2)**2+grho(2,k,2)**2+grho(3,k,2)**2 rh=rho%of_r(k,1)+rho%of_r(k,2) grh2= (grho(1,k,1)+grho(1,k,2))**2 & + (grho(2,k,1)+grho(2,k,2))**2 & + (grho(3,k,1)+grho(3,k,2))**2 ! CALL gcx_spin(rho%of_r(k,1),rho%of_r(k,2),grho2(1),grho2(2),sx, & v1xup,v1xdw,v2xup,v2xdw) ! CALL dgcxc_spin(rho%of_r(k,1),rho%of_r(k,2),grho(1,k,1),grho(1,k,2), & vrrxup,vrrxdw,vrsxup,vrsxdw,vssxup,vssxdw, & vrrcup,vrrcdw,vrscup,vrscdw,vssc,vrzcup,vrzcdw) ! IF (rh>epsr) THEN zeta=(rho%of_r(k,1)-rho%of_r(k,2))/rh CALL gcc_spin(rh,zeta,grh2,sc,v1cup,v1cdw,v2c) ! dvxc_rr(k,1,1)=e2*(vrrxup+vrrcup+vrzcup*(1.d0-zeta)/rh) dvxc_rr(k,1,2)=e2*(vrrcup-vrzcup*(1.d0+zeta)/rh) dvxc_rr(k,2,1)=e2*(vrrcdw+vrzcdw*(1.d0-zeta)/rh) dvxc_rr(k,2,2)=e2*(vrrxdw+vrrcdw-vrzcdw*(1.d0+zeta)/rh) ! dvxc_s(k,1,1)=e2*(v2xup+v2c) dvxc_s(k,1,2)=e2*v2c dvxc_s(k,2,1)=e2*v2c dvxc_s(k,2,2)=e2*(v2xdw+v2c) ELSE dvxc_rr(k,1,1)=0.d0 dvxc_rr(k,1,2)=0.d0 dvxc_rr(k,2,1)=0.d0 dvxc_rr(k,2,2)=0.d0 ! dvxc_s(k,1,1)=0.d0 dvxc_s(k,1,2)=0.d0 dvxc_s(k,2,1)=0.d0 dvxc_s(k,2,2)=0.d0 ENDIF dvxc_sr(k,1,1)=e2*(vrsxup+vrscup) dvxc_sr(k,1,2)=e2*vrscup dvxc_sr(k,2,1)=e2*vrscdw dvxc_sr(k,2,2)=e2*(vrsxdw+vrscdw) ! dvxc_ss(k,1,1)=e2*(vssxup+vssc) dvxc_ss(k,1,2)=e2*vssc dvxc_ss(k,2,1)=e2*vssc dvxc_ss(k,2,2)=e2*(vssxdw+vssc) ENDDO ENDIF IF (nlcc_any) THEN DO is=1,nspin rho%of_r(:,is) = rho%of_r(:,is) - fac * rho_core(:) rho%of_g(:,is) = rho%of_g(:,is) - fac * rhog_core(:) ENDDO ENDIF CALL stop_clock('setup_dgc') ! RETURN END SUBROUTINE cg_setupdgc PHonon/Gamma/pw_dot.f900000644000700200004540000000214612053145632014120 0ustar marsamoscm! ! Copyright (C) 2003 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- SUBROUTINE pw_dot(sum_over_nodes,n,m,a,lda,b,ldb,c) !----------------------------------------------------------------------- ! ! calculate m dot products c_i = real( a^*_ij b_ji ) ! using half G vectors or half PWs ! USE kinds, ONLY: DP USE gvect, ONLY: gstart USE mp_global, ONLY : intra_pool_comm USE mp, ONLY : mp_sum IMPLICIT NONE ! input INTEGER :: n, m, lda, ldb CHARACTER(len=1) sum_over_nodes COMPLEX(DP) :: a(lda,m), b(ldb,m) ! output real(DP) :: c(m) ! local INTEGER i real(DP), EXTERNAL :: ddot ! DO i= 1,m c(i) = 2.d0*ddot(2*n,a(1,i),1,b(1,i),1) IF (gstart==2) c(i) = c(i) - dble(a(1,i))*dble(b(1,i)) ENDDO #ifdef __MPI IF (sum_over_nodes=='y'.or.sum_over_nodes=='Y') CALL mp_sum( c, intra_pool_comm ) #endif RETURN END SUBROUTINE pw_dot PHonon/Gamma/cg_readin.f900000644000700200004540000001443412053145632014542 0ustar marsamoscm! ! Copyright (C) 2003 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- SUBROUTINE cg_readin() !----------------------------------------------------------------------- ! USE ions_base, ONLY : nat, amass USE pwcom USE cgcom USE fft_base, ONLY : dffts USE control_flags, ONLY : gamma_only USE uspp, ONLY : okvan USE io_files, ONLY : tmp_dir, prefix USE io_global, ONLY : ionode, ionode_id USE noncollin_module, ONLY : noncolin USE mp_global, ONLY : nbgrp, get_ntask_groups USE mp, ONLY : mp_bcast ! IMPLICIT NONE ! CHARACTER(LEN=256), EXTERNAL :: trimcheck ! INTEGER :: iunit =5 CHARACTER(len=256) :: outdir NAMELIST /inputph/ prefix, fildyn, trans, epsil, raman, nmodes, & tr2_ph, niter_ph, amass, outdir, asr, deltatau, nderiv, & first, last, recover ! CALL start_clock('cg_readin') ! CALL get_env( 'ESPRESSO_TMPDIR', outdir ) IF ( trim( outdir ) == ' ' ) outdir = './' prefix = 'pwscf' fildyn = 'matdyn' epsil = .true. trans = .true. raman = .false. asr = .false. tr2_ph = 1.0d-12 niter_ph= 50 nmodes = 0 deltatau= 0.0d0 nderiv = 2 first = 1 last = 0 recover=.false. ! IF ( ionode ) THEN ! CALL input_from_file ( ) ! READ(iunit,'(a)') title_ph READ(iunit,inputph) ! tmp_dir = trimcheck (outdir) ! ENDIF ! CALL mp_bcast(prefix,ionode_id) CALL mp_bcast(fildyn,ionode_id) CALL mp_bcast(trans,ionode_id) CALL mp_bcast(epsil,ionode_id) CALL mp_bcast(raman,ionode_id) CALL mp_bcast(nmodes,ionode_id) CALL mp_bcast(tr2_ph,ionode_id) CALL mp_bcast(niter_ph,ionode_id) CALL mp_bcast(amass,ionode_id) CALL mp_bcast(tr2_ph,ionode_id) CALL mp_bcast(tmp_dir,ionode_id) CALL mp_bcast(asr,ionode_id) CALL mp_bcast(deltatau,ionode_id) CALL mp_bcast(nderiv,ionode_id) CALL mp_bcast(first,ionode_id) CALL mp_bcast(last,ionode_id) CALL mp_bcast(recover,ionode_id) ! ! read the input file produced by the pwscf program ! allocate memory and recalculate what is needed ! CALL read_file IF (noncolin) CALL errore('cg_readin','noncolinear version not available',1) ! ! various checks ! IF (.not. gamma_only) CALL errore('cg_readin', & 'need pw.x data file produced using Gamma tricks',1) ! ! Task groups not used. ! IF (get_ntask_groups() > 1) dffts%have_task_groups=.FALSE. ! ! band group not available ! IF (nbgrp /=1 ) & CALL errore('cg_readin','band parallelization not available',1) IF (okvan) CALL errore('cg_readin', & 'ultrasoft pseudopotential not implemented',1) IF (doublegrid) & CALL errore('cg_readin', 'double grid not implemented',1) IF (.not.trans .and. .not.epsil) & & CALL errore('cg_readin','nothing to do',1) IF (nks/=1) CALL errore('cg_readin','too many k-points',1) ! if (xk(1,1).ne.0.0 .or. xk(2,1).ne.0.0 .or. xk(3,1).ne.0.0) ! & call errore('data','only k=0 allowed',1) IF (nmodes>3*nat .or. nmodes<0) & & CALL errore('cg_readin','wrong number of normal modes',1) IF (epsil .and. nmodes/=0) CALL errore('cg_readin','not allowed',1) ! IF (raman .and. deltatau<=0.d0) & & CALL errore('cg_readin','deltatau > 0 needed for raman CS',1) IF (nderiv/=2 .and. nderiv/=4) & CALL errore('cg_readin','nderiv not allowed',1) ! IF (last==0) last=3*nat ! CALL cg_readmodes(iunit) ! CALL stop_clock('cg_readin') ! RETURN END SUBROUTINE cg_readin ! !----------------------------------------------------------------------- SUBROUTINE cg_readmodes(iunit) !----------------------------------------------------------------------- ! USE ions_base, ONLY : nat USE kinds, ONLY : DP USE pwcom USE symm_base, ONLY : nsym, s, irt USE cgcom USE io_global, ONLY : ionode, ionode_id USE mp, ONLY : mp_bcast ! IMPLICIT NONE ! INTEGER :: iunit ! INTEGER :: na, nu, mu REAL(DP) utest, unorm, ddot ! ! allocate space for modes, dynamical matrix, auxiliary stuff ! ALLOCATE (u( 3*nat, 3*nat)) ALLOCATE (dyn(3*nat, 3*nat)) ALLOCATE (equiv_atoms( nat, nat)) ALLOCATE (n_equiv_atoms( nat)) ALLOCATE (has_equivalent(nat)) ! ! nmodes not given: use defaults (all modes) as normal modes ... ! IF (nmodes==0) THEN CALL find_equiv_sites (nat,nat,nsym,irt,has_equivalent, & & n_diff_sites,n_equiv_atoms,equiv_atoms) IF (n_diff_sites <= 0 .or. n_diff_sites > nat) & & CALL errore('equiv.sites','boh!',1) ! ! these are all modes, but only independent modes are calculated ! nmodes = 3*nat u(:,:) = 0.d0 DO nu = 1,nmodes u(nu,nu) = 1.0d0 ENDDO ! look if ASR can be exploited to reduce the number of calculations ! we need to locate an independent atom with no equivalent atoms nasr=0 IF (asr.and.n_diff_sites>1) THEN DO na = 1, n_diff_sites IF (n_equiv_atoms(na)==1 ) THEN nasr = equiv_atoms(na, 1) GOTO 1 ENDIF ENDDO 1 CONTINUE ENDIF ELSE IF (asr) CALL infomsg ('readin','warning: asr disabled') nasr=0 ! ! ... otherwise read normal modes from input ! DO na = 1,nat has_equivalent(na) = 0 ENDDO IF ( ionode ) THEN ! DO nu = 1,nmodes READ (iunit,*,END=10,err=10) (u(mu,nu), mu=1,3*nat) ENDDO ! ENDIF CALL mp_bcast(u,ionode_id) DO nu = 1,nmodes DO mu = 1, nu-1 utest = ddot(3*nat,u(1,nu),1,u(1,mu),1) IF (abs(utest)>1.0d-10) THEN PRINT *, ' warning: input modes are not orthogonal' CALL daxpy(3*nat,-utest,u(1,mu),1,u(1,nu),1) ENDIF ENDDO unorm = sqrt(ddot(3*nat,u(1,nu),1,u(1,nu),1)) IF (abs(unorm)<1.0d-10) GOTO 10 CALL dscal(3*nat,1.0d0/unorm,u(1,nu),1) ENDDO GOTO 20 10 CALL errore('phonon','wrong data read',1) ENDIF 20 CONTINUE ! RETURN END SUBROUTINE cg_readmodes PHonon/Gamma/rhod2vkb.f900000644000700200004540000001506512053145632014351 0ustar marsamoscm! ! Copyright (C) 2003-2007 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !---------------------------------------------------------------------- SUBROUTINE rhod2vkb(dyn0) !---------------------------------------------------------------------- ! ! calculate the electronic term: of the dynamical matrix ! USE kinds, ONLY: dp USE constants, ONLY: tpi USE ions_base, ONLY : nat, tau, ityp, ntyp => nsp USE cell_base, ONLY : tpiba2, tpiba, omega USE lsda_mod, ONLY : current_spin USE gvect, ONLY : ngm, g, igtongl, nl USE wvfct, ONLY: ecutwfc, nbnd, npwx, npw, g2kin, igk USE klist, ONLY : xk, nks, wk USE scf, ONLY : rho USE vlocal, ONLY: vloc USE wavefunctions_module, ONLY: evc, psic USE uspp, ONLY: nkb, vkb, dvan USE uspp_param, ONLY: nh USE becmod, ONLY: calbec USE cgcom USE mp_global, ONLY : intra_pool_comm USE mp, ONLY : mp_sum USE fft_base, ONLY : dffts, dfftp USE fft_interfaces, ONLY : fwfft, invfft ! IMPLICIT NONE real(DP) :: dyn0(3*nat,3*nat) ! INTEGER :: i, ih, ibnd, na, nt, nu_i,nu_j,mu_i,mu_j, ir, ng, jkb, kpoint, & ipol, jpol, ijpol real(DP) :: weight, fac, gtau real(DP), ALLOCATABLE :: dynloc(:,:), dynkb(:,:) COMPLEX(DP), ALLOCATABLE :: dvkb(:,:) real (DP), ALLOCATABLE :: becp(:,:), becp1(:,:,:), becp2(:,:,:) ! CALL start_clock('rhod2vkb') ! ! contribution from local potential ! ALLOCATE ( dynloc( 3*nat, nmodes)) dynloc (:,:) = 0.d0 DO ir = 1,dfftp%nnr psic(ir) = rho%of_r(ir,current_spin) ENDDO CALL fwfft ('Dense', psic, dfftp) DO nu_i = 1,nmodes IF (has_equivalent( (nu_i-1)/3+1)==1 ) GOTO 10 DO na = 1, nat mu_i = 3*(na-1) IF ( u(mu_i+1,nu_i) == 0.0d0 .and. & u(mu_i+2,nu_i) == 0.0d0 .and. & u(mu_i+3,nu_i) == 0.0d0 ) GOTO 11 DO nu_j = 1,nmodes IF ( u(mu_i+1,nu_j) == 0.0d0 .and. & u(mu_i+2,nu_j) == 0.0d0 .and. & u(mu_i+3,nu_j) == 0.0d0 ) GOTO 12 DO ng = 1,ngm gtau = tpi * ( g(1,ng)*tau(1,na) + & g(2,ng)*tau(2,na) + & g(3,ng)*tau(3,na) ) fac = omega * vloc(igtongl(ng),ityp(na)) * tpiba2 * & ( dble(psic(nl(ng)))*cos(gtau) - & aimag(psic(nl(ng)))*sin(gtau) ) dynloc(nu_i,nu_j) = dynloc(nu_i,nu_j) + fac * & ( g(1,ng) * u(mu_i+1,nu_i) + & g(2,ng) * u(mu_i+2,nu_i) + & g(3,ng) * u(mu_i+3,nu_i) ) * & ( g(1,ng) * u(mu_i+1,nu_j) + & g(2,ng) * u(mu_i+2,nu_j) + & g(3,ng) * u(mu_i+3,nu_j) ) ENDDO 12 CONTINUE ENDDO 11 CONTINUE ENDDO 10 CONTINUE ENDDO #define GAMMA #ifdef GAMMA dynloc(:,:) = 2.d0 * dynloc(:,:) #endif #ifdef __MPI CALL mp_sum( dynloc, intra_pool_comm ) #endif ! ! contribution from nonlocal (Kleinman-Bylander) potential ! ALLOCATE (dynkb(3*nat,3*nat)) dynkb=0.d0 ALLOCATE ( dvkb( npwx, nkb)) ALLOCATE ( becp ( nkb, nbnd)) ALLOCATE ( becp1( nkb, nbnd, 3)) ALLOCATE ( becp2( nkb, nbnd, 6)) ! DO kpoint = 1,nks ! the sum has four terms which can be reduced to two (note factor 2 in weight): ! ! sum_G sum_G' sum_j sum_l [ psi_j*(G) V_na,l(G)(-iGu_ipol) V^*_na,l(G')( iG'u_jpol) psi_j(G') ! sum_G sum_G' sum_j sum_l [ psi_j*(G) V_na,l(G) V^*_na,l(G') ( iG'u_ipol)( iG'u_jpol) psi_j(G') ! weight = 2.0d0*wk(kpoint) CALL gk_sort(xk(1,kpoint),ngm,g,ecutwfc/tpiba2,npw,igk,psic) IF (nks>1) CALL davcio(evc,lrwfc,iuwfc,kpoint,-1) ! CALL calbec ( npw, vkb, evc, becp ) ! ! becp(j,n) = sum_G [ V_n*(G) psi_j(G) ] n=(na,l) ! DO ipol = 1, 3 DO jkb = 1, nkb DO i = 1,npw dvkb(i,jkb) = vkb(i,jkb) * cmplx(0.d0,-tpiba,kind=DP) * g(ipol,igk(i)) ENDDO ENDDO ! CALL calbec ( npw, dvkb, evc, becp1(:,:,ipol) ) ! ! becp1(j,n,ipol) = sum_G [ V_n*(G) (iG_ipol) psi_j(G) ] ! ENDDO ijpol=0 DO ipol = 1, 3 DO jpol = ipol, 3 DO jkb = 1, nkb DO i = 1,npw dvkb(i,jkb) = vkb(i,jkb) * tpiba2 * g(ipol,igk(i))* g(jpol,igk(i)) ENDDO ENDDO ! ijpol=ijpol+1 CALL calbec ( npw, dvkb, evc, becp2(:,:,ijpol) ) ! ! becp2(j,n,ijpol) = sum_G [ V_n*(G) (-iG_ipol) (iG_jpol) psi_j(G) ] ! ENDDO ENDDO ! jkb = 0 DO nt = 1, ntyp DO na =1, nat IF (ityp(na)==nt) THEN IF (has_equivalent(na)==1 ) GOTO 20 ijpol = 0 DO ipol = 1, 3 nu_i = 3*(na-1) + ipol DO jpol = ipol, 3 nu_j = 3*(na-1) + jpol ijpol = ijpol + 1 DO ibnd=1,nbnd DO ih=1,nh(nt) dynkb(nu_i,nu_j) = dynkb(nu_i,nu_j) + & (-becp1(jkb+ih,ibnd,ipol)*becp1(jkb+ih,ibnd,jpol) & +becp2(jkb+ih,ibnd,ijpol)*becp(jkb+ih,ibnd) ) & * dvan(ih,ih,nt) * weight ENDDO ENDDO ENDDO DO jpol = 1, ipol-1 nu_j = 3*(na-1) + jpol dynkb(nu_i,nu_j) = dynkb(nu_j,nu_i) ENDDO ENDDO 20 CONTINUE jkb = jkb + nh(nt) ENDIF ENDDO ENDDO ENDDO ! DEALLOCATE ( becp2) DEALLOCATE ( becp1) DEALLOCATE ( becp ) DEALLOCATE ( dvkb) ! dyn0 (:,:) = 0.d0 ! DO nu_i = 1,nmodes IF (has_equivalent( (nu_i-1)/3+1)==0 ) THEN DO nu_j=1,nmodes DO mu_i=1,3*nat DO mu_j=1,3*nat dyn0(nu_i,nu_j) = dyn0(nu_i,nu_j) + & dynkb(mu_i,mu_j)*u(mu_i,nu_i)*u(mu_j,nu_j) ENDDO ENDDO ENDDO DO nu_j=1,nmodes dyn0(nu_i,nu_j) = dyn0(nu_i,nu_j) + dynloc(nu_i,nu_j) ENDDO ENDIF ENDDO DEALLOCATE(dynkb) DEALLOCATE(dynloc) ! CALL stop_clock('rhod2vkb') ! RETURN END SUBROUTINE rhod2vkb PHonon/Gamma/dielec.f900000644000700200004540000000712412053145632014052 0ustar marsamoscm! ! Copyright (C) 2003 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- SUBROUTINE dielec(do_zstar) !----------------------------------------------------------------------- ! ! calculates the dielectric tensor and effective charges ! USE ions_base, ONLY : nat, zv, ityp USE pwcom USE cgcom USE mp_global, ONLY : intra_pool_comm USE mp, ONLY : mp_sum USE io_files, ONLY : seqopn IMPLICIT NONE LOGICAL :: do_zstar ! INTEGER :: ibnd,ipol,jpol,na,nu,kpoint CHARACTER(len=7) :: filbar, fildwf real(DP) :: w, weight real(DP), ALLOCATABLE :: work(:,:) COMPLEX(DP), ALLOCATABLE :: dpsi2(:,:), dpsi3(:,:) LOGICAL :: done ! CALL start_clock('dielec') ! ALLOCATE (dpsi2( npwx, nbnd)) ALLOCATE (dpsi3( npwx, nbnd)) ALLOCATE (work( nbnd, 3)) ! epsilon0(:,:) = 0.d0 IF (do_zstar) zstar (:,:,:) = 0.d0 ! do kpoint=1,nks kpoint=1 weight = wk(kpoint) w = fpi/omega * weight ! !** calculate Effective Charges () ! ! read DeltaPsi(E) ! pol. 1 ipol=1 iudwf=10+ipol WRITE(fildwf,'("fildwx",i1)') ipol CALL seqopn (iudwf,fildwf,'unformatted',done) READ (iudwf) dpsi CLOSE(unit=iudwf) ! pol. 2 ipol=2 iudwf=10+ipol WRITE(fildwf,'("fildwx",i1)') ipol CALL seqopn (iudwf,fildwf,'unformatted',done) READ (iudwf) dpsi2 CLOSE(unit=iudwf) ! pol. 3 ipol=3 iudwf=10+ipol WRITE(fildwf,'("fildwx",i1)') ipol CALL seqopn (iudwf,fildwf,'unformatted',done) READ (iudwf) dpsi3 CLOSE(unit=iudwf) ! IF (.not.do_zstar) GOTO 10 ! DO nu = 1,nmodes na = (nu-1)/3+1 IF (has_equivalent(na)==0) THEN ! DeltaV*psi(ion) for mode nu is recalculated CALL dvpsi_kb(kpoint,nu) ! jpol= mod(nu-1,3)+1 ! work is the real part of CALL pw_dot('N',npw,nbnd,dvpsi,npwx,dpsi ,npwx,work(1,1)) CALL pw_dot('N',npw,nbnd,dvpsi,npwx,dpsi2,npwx,work(1,2)) CALL pw_dot('N',npw,nbnd,dvpsi,npwx,dpsi3,npwx,work(1,3)) DO ipol = 1,3 DO ibnd = 1,nbnd zstar(ipol,jpol,na) = zstar(ipol,jpol,na) + 2.0d0*weight*work(ibnd,ipol) ENDDO ENDDO ENDIF ENDDO 10 CONTINUE !** calculate Dielectric Tensor () ! DO jpol=1,3 ! read DeltaV*Psi(elec) for polarization jpol iubar=jpol WRITE(filbar,'("filbar",i1)') iubar CALL seqopn (iubar,filbar,'unformatted',done) READ (iubar) dvpsi CLOSE(iubar) ! now work is the real part of CALL pw_dot('N',npw,nbnd,dvpsi,npwx,dpsi ,npwx,work(1,1)) CALL pw_dot('N',npw,nbnd,dvpsi,npwx,dpsi2,npwx,work(1,2)) CALL pw_dot('N',npw,nbnd,dvpsi,npwx,dpsi3,npwx,work(1,3)) DO ipol = 1,3 DO ibnd = 1,nbnd epsilon0(ipol,jpol) = epsilon0(ipol,jpol) + 4.0d0*w*work(ibnd,ipol) ENDDO ENDDO ENDDO ! end do #ifdef __MPI IF (do_zstar) CALL mp_sum( zstar, intra_pool_comm ) CALL mp_sum( epsilon0, intra_pool_comm ) #endif DEALLOCATE(work) DEALLOCATE(dpsi3) DEALLOCATE(dpsi2) ! ! add the diagonal part ! DO ipol=1,3 epsilon0(ipol,ipol) = epsilon0(ipol,ipol) + 1.0d0 IF (do_zstar) THEN DO na=1,nat zstar(ipol,ipol,na) = zstar(ipol,ipol,na) + zv(ityp(na)) ENDDO ENDIF ENDDO ! CALL stop_clock('dielec') ! RETURN END SUBROUTINE dielec PHonon/Gamma/Makefile0000644000700200004540000000224512053145632013744 0ustar marsamoscm# Makefile for Gamma-only phonon code include ../../make.sys # location of needed modules MODFLAGS= $(MOD_FLAG)../../iotk/src $(MOD_FLAG)../../Modules \ $(MOD_FLAG)../../PW/src $(MOD_FLAG). LIBOBJS = ../../flib/ptools.a ../../flib/flib.a ../../clib/clib.a ../../iotk/src/libiotk.a CGOBJS = \ a_h.o \ cg_readin.o \ cg_setup.o \ cg_setupdgc.o \ cgcom.o \ cgsolve.o \ d2ion.o \ dgradcorr.o \ dielec.o \ drhodv.o \ dvb_cc.o \ dvpsi_e.o \ dvpsi_kb.o \ dyndiar.o \ dynmat_init.o \ dynmatcc.o \ find_equiv_sites.o \ generate_dynamical_matrix.o \ generate_effective_charges.o \ h_h.o \ macro.o \ pw_dot.o \ phcg.o \ rhod2vkb.o \ solve_e.o \ solve_ph.o \ writedyn.o \ zvscal.o PWOBJS = ../../PW/src/libpw.a QEMODS = ../../Modules/libqemod.a TLDEPS= bindir mods libs pw all : tldeps phcg.x phcg.x : $(PWOBJS) $(CGOBJS) $(QEMODS) $(LIBOBJS) $(LD) $(LDFLAGS) -o phcg.x \ $(CGOBJS) $(PWOBJS) $(QEMODS) $(LIBOBJS) $(LIBS) - ( cd ../../bin ; ln -fs ../PHonon/Gamma/phcg.x . ) tldeps: test -n "$(TLDEPS)" && ( cd ../.. ; $(MAKE) $(MFLAGS) $(TLDEPS) || exit 1) || : clean : - /bin/rm -f *.x *.o *.d *.i *~ *.F90 *.mod *.L - /bin/rm -f ../../bin/phcg.x include make.depend PHonon/Gamma/solve_e.f900000644000700200004540000000640112053145632014256 0ustar marsamoscm! ! Copyright (C) 2003-2007 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- SUBROUTINE solve_e !----------------------------------------------------------------------- ! USE io_global, ONLY : stdout USE pwcom USE uspp, ONLY: nkb USE wavefunctions_module, ONLY: evc USE becmod, ONLY: bec_type, becp, calbec, allocate_bec_type, deallocate_bec_type USE cgcom USE io_files, ONLY : seqopn ! IMPLICIT NONE ! INTEGER :: ipol, nrec, i, ibnd, jbnd, info, iter, kpoint real(DP), ALLOCATABLE ::diag(:) COMPLEX(DP), ALLOCATABLE :: gr(:,:), h(:,:), work(:,:) real(DP), ALLOCATABLE :: overlap(:,:) LOGICAL :: orthonormal, precondition,startwith0,here CHARACTER(len=7) :: fildwf, filbar EXTERNAL A_h ! CALL start_clock('solve_e') ! CALL allocate_bec_type ( nkb, nbnd, becp) ALLOCATE ( diag( npwx) ) ALLOCATE ( overlap( nbnd, nbnd) ) ALLOCATE ( work( npwx, nbnd) ) ALLOCATE ( gr ( npwx, nbnd) ) ALLOCATE ( h ( npwx, nbnd) ) ! kpoint = 1 DO i = 1,npw g2kin(i) = ( (xk(1,kpoint)+g(1,igk(i)))**2 + & (xk(2,kpoint)+g(2,igk(i)))**2 + & (xk(3,kpoint)+g(3,igk(i)))**2 ) * tpiba2 ENDDO ! orthonormal = .false. precondition= .true. ! IF (precondition) THEN DO i = 1,npw diag(i) = 1.0d0/max(1.d0,g2kin(i)) ENDDO CALL zvscal(npw,npwx,nbnd,diag,evc,work) CALL calbec (npw, work, evc, overlap) CALL DPOTRF('U',nbnd,overlap,nbnd,info) IF (info/=0) CALL errore('solve_e','cannot factorize',info) ENDIF ! WRITE( stdout,'(/" *** Starting Conjugate Gradient minimization", & & 9x,"***")') nrec=0 ! DO ipol = 1,3 ! read |b> = dV/dtau*psi iubar=ipol WRITE(filbar,'("filbar",i1)') ipol CALL seqopn (iubar,filbar,'unformatted',here) IF (.not.here) CALL errore('solve_e','file '//filbar// & & 'mysteriously vanished',ipol) READ (iubar) dvpsi CLOSE(unit=iubar,status='keep') ! iudwf=10+ipol WRITE(fildwf,'("fildwx",i1)') ipol CALL seqopn (iudwf,fildwf,'unformatted',here) !!! if (.not.here) then ! calculate Delta*psi (if not already done) dpsi(:,:) = (0.d0, 0.d0) startwith0= .true. !!! else ! otherwise restart from Delta*psi that is found on file !!! read(iudwf) dpsi !!! end if CALL cgsolve (A_h,npw,evc,npwx,nbnd,overlap,nbnd, & orthonormal,precondition,diag, & startwith0,et(1,kpoint),dvpsi,gr,h, & dvpsi,work,niter_ph,tr2_ph,iter,dpsi) ! write Delta*psi for an electric field REWIND (iudwf) WRITE (iudwf) dpsi CLOSE(unit=iudwf) ! WRITE( stdout,'(" *** pol. # ",i3," : ",i3," iterations")') & & ipol, iter ENDDO ! DEALLOCATE(h) DEALLOCATE(gr) DEALLOCATE(overlap) DEALLOCATE(work) DEALLOCATE(diag) CALL deallocate_bec_type (becp) ! CALL stop_clock('solve_e') ! RETURN END SUBROUTINE solve_e PHonon/Gamma/dvpsi_kb.f900000644000700200004540000001157012053145632014426 0ustar marsamoscm! ! Copyright (C) 2003-2007 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !---------------------------------------------------------------------- SUBROUTINE dvpsi_kb(kpoint,nu) !---------------------------------------------------------------------- ! calculates dVion/dtau * psi and stores it in dvpsi ! USE kinds, ONLY: DP USE constants, ONLY: tpi USE atom, ONLY: rgrid USE becmod, ONLY: calbec USE cell_base, ONLY: omega, tpiba, tpiba2 USE ions_base, ONLY: ntyp => nsp, nat, ityp, tau USE uspp_param, ONLY: upf, nh, nhm USE uspp, ONLY: dvan, nkb, vkb USE fft_base, ONLY: dfftp USE fft_interfaces, ONLY : invfft USE gvect, ONLY : gstart, nl, nlm, ngl, ngm, g, gg, gl, igtongl USE vlocal, ONLY: vloc USE wvfct, ONLY: nbnd, npwx, npw, g2kin, igk USE wavefunctions_module, ONLY: evc, psic USE cgcom ! IMPLICIT NONE INTEGER :: ibnd, ir, ih, jkb, ik, na, nu, ng, mu, nt, kpoint COMPLEX(DP), POINTER:: work(:,:), dvloc(:), dvb_cc(:) COMPLEX(DP) :: exc real(DP), POINTER :: bec1(:,:), bec2(:,:), rhocg(:), dv(:) real(DP) :: gu, gtau LOGICAL :: has_nlcc ! CALL start_clock('dvpsi_kb') ! has_nlcc=.false. rhocg => auxr dv => auxr dvloc => aux2 dvb_cc => aux3 dvloc(:) = (0.d0, 0.d0) dvb_cc(:)= (0.d0, 0.d0) DO na = 1,nat mu = 3*(na-1) IF ( u(mu+1,nu)**2+u(mu+2,nu)**2+u(mu+3,nu)**2> 1.0d-12) THEN nt=ityp(na) IF (upf(nt)%nlcc) CALL drhoc (ngl, gl, omega, tpiba2, rgrid(nt)%mesh,& rgrid(nt)%r, rgrid(nt)%rab, upf(nt)%rho_atc,& rhocg ) has_nlcc = has_nlcc .or. upf(nt)%nlcc DO ng = 1,ngm gtau = tpi * ( g(1,ng)*tau(1,na) + & g(2,ng)*tau(2,na) + & g(3,ng)*tau(3,na) ) gu = tpiba*( g(1,ng)*u(mu+1,nu) + & g(2,ng)*u(mu+2,nu) + & g(3,ng)*u(mu+3,nu) ) exc = gu * cmplx(-sin(gtau),-cos(gtau),kind=DP) dvloc (nl(ng))=dvloc (nl(ng)) + vloc(igtongl(ng),nt)*exc IF (upf(nt)%nlcc) & dvb_cc(nl(ng)) = dvb_cc(nl(ng)) + rhocg (igtongl(ng)) * exc ENDDO ENDIF ENDDO DO ng = gstart,ngm dvloc (nlm(ng))=conjg(dvloc(nl(ng))) ENDDO ! ! dVloc/dtau in real space ! CALL invfft ('Dense', dvloc, dfftp) DO ir = 1,dfftp%nnr dv(ir) = dble(dvloc(ir)) ENDDO IF (has_nlcc) THEN DO ng = gstart,ngm dvb_cc (nlm(ng))=conjg(dvb_cc(nl(ng))) ENDDO CALL invfft ('Dense', dvb_cc, dfftp) DO ir = 1,dfftp%nnr dv(ir) = dv(ir) + dble(dvb_cc(ir)) * dmuxc(ir) ENDDO ENDIF ! ! vloc_psi calculates dVloc/dtau*psi(G) ! dvpsi(:,:) = (0.d0, 0.d0) CALL vloc_psi_gamma(npwx, npw, nbnd, evc, dv, dvpsi) ! ! nonlocal (Kleinman-Bylander) contribution. ! jkb=0 DO nt = 1,ntyp ! beware allocations ! ALLOCATE (work( npwx, nh(nt))) ALLOCATE (bec1( nh(nt), nbnd)) ALLOCATE (bec2( nh(nt), nbnd)) DO na = 1,nat IF (ityp(na) == nt .and. nh(nt) > 0) THEN mu =3*(na-1) IF ( u(mu+1,nu)**2+u(mu+2,nu)**2+u(mu+3,nu)**2 > 1.0d-12) THEN ! ! first term: sum_l sum_G' [ i V_l(G) V^*_l(G') (G'*u) psi(G') ! second term: sum_l sum_G' [-i (G*u) V_l(G) V^*_l(G') psi(G') ! DO ih = 1,nh(nt) DO ik = 1,npw work(ik,ih) = vkb(ik,jkb+ih) * cmplx(0.d0,-1.d0,kind=DP) * & (tpiba*( g(1,igk(ik))*u(mu+1,nu) + & g(2,igk(ik))*u(mu+2,nu) + & g(3,igk(ik))*u(mu+3,nu) ) ) ENDDO ENDDO ! CALL calbec ( npw, work, evc, bec1 ) CALL calbec ( npw, vkb(:,jkb+1:jkb+nh(nt)), evc, bec2 ) ! DO ibnd = 1,nbnd DO ih = 1,nh(nt) bec1(ih,ibnd) = dvan(ih,ih,nt) * bec1(ih,ibnd) bec2(ih,ibnd) = dvan(ih,ih,nt) * bec2(ih,ibnd) ENDDO ENDDO ! CALL dgemm ('N', 'N', 2*npw, nbnd, nh(nt), 1.d0, vkb(1,jkb+1), & 2*npwx, bec1, max(nh(nt),1), 1.d0, dvpsi, 2*npwx) CALL dgemm ('N', 'N', 2*npw, nbnd, nh(nt), 1.d0, work, & 2*npwx, bec2, max(nh(nt),1), 1.d0, dvpsi, 2*npwx) ENDIF jkb = jkb + nh(nt) ENDIF ENDDO DEALLOCATE(work) DEALLOCATE(bec2) DEALLOCATE(bec1) ENDDO IF (jkb/=nkb) CALL errore('dvpsi_kb','unexpected error',1) ! CALL stop_clock('dvpsi_kb') ! RETURN END SUBROUTINE dvpsi_kb PHonon/Gamma/h_h.f900000644000700200004540000000303212053145632013355 0ustar marsamoscm! ! Copyright (C) 2003-2007 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- SUBROUTINE H_h(e,h,Ah) !----------------------------------------------------------------------- ! USE kinds, ONLY: DP USE wvfct, ONLY: nbnd, npwx, npw, g2kin, igk USE gvect, ONLY : gstart USE uspp, ONLY : vkb, nkb USE lsda_mod, ONLY : current_spin USE scf, ONLY : vrs USE becmod, ONLY: bec_type, becp, calbec USE cgcom ! IMPLICIT NONE ! real(DP):: e(nbnd) COMPLEX(DP):: h(npwx,nbnd), Ah(npwx,nbnd) ! INTEGER:: j,ibnd ! CALL start_clock('h_h') ! ! [(k+G)^2 - e ]psi DO ibnd = 1,nbnd ! set to zero the imaginary part of h at G=0 ! needed for numerical stability IF (gstart==2) h(1,ibnd) = cmplx( dble(h(1,ibnd)),0.d0,kind=DP) DO j = 1,npw ah(j,ibnd) = (g2kin(j)-e(ibnd)) * h(j,ibnd) ENDDO ENDDO ! V_Loc psi CALL vloc_psi_gamma(npwx, npw, nbnd, h, vrs(1,current_spin), ah) ! V_NL psi CALL calbec ( npw, vkb, h, becp ) IF (nkb > 0) CALL add_vuspsi (npwx, npw, nbnd, ah) ! set to zero the imaginary part of ah at G=0 ! needed for numerical stability IF (gstart==2) THEN DO ibnd = 1, nbnd ah(1,ibnd) = cmplx( dble(ah(1,ibnd)),0.d0,kind=DP) ENDDO ENDIF ! CALL stop_clock('h_h') ! RETURN END SUBROUTINE H_h PHonon/Gamma/generate_dynamical_matrix.f900000644000700200004540000000672112053145632020026 0ustar marsamoscm! ! Copyright (C) 2003-2010 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- SUBROUTINE generate_dynamical_matrix & (nat, nsym, s, invs, irt, at, bg, n_diff_sites, equiv_atoms, & has_equivalent, dyn) !----------------------------------------------------------------------- ! ! generate the complete dynamical matrix from independent modes only ! Input: dyn = irreducible dyn.mat. Output: dyn = complete dyn.mat. ! USE kinds, ONLY : DP USE symme, ONLY : crys_to_cart, cart_to_crys IMPLICIT NONE INTEGER :: nat, nsym, n_diff_sites, irt(48,nat), invs(48), & equiv_atoms(nat,nat), s(3,3,48), has_equivalent(nat) real(DP) :: dyn(3*nat,3*nat), at(3,3), bg(3,3) ! INTEGER :: isym, na, nb, ni, nj, sni, snj, smu_i, smu_j, & i, j, k, l, mu_k, mu_l real(DP), ALLOCATABLE :: irreducible_dyn(:,:) real(DP) :: work(3,3) LOGICAL :: no_equivalent_atoms INTEGER, ALLOCATABLE ::done(:,:) ! no_equivalent_atoms=.true. DO na = 1,nat no_equivalent_atoms = no_equivalent_atoms .and. has_equivalent(na)==0 ENDDO IF (no_equivalent_atoms) RETURN ! ALLOCATE ( irreducible_dyn( 3*nat, 3*nat)) CALL dcopy(3*nat*3*nat,dyn,1,irreducible_dyn,1) ! DO na = 1,nat IF (has_equivalent(na)==0 ) THEN DO nb = 1,nat DO i = 1,3 DO j = 1,3 work(i,j) = irreducible_dyn(3*(na-1)+i,3*(nb-1)+j) ENDDO ENDDO ! ! transform to crystal axis ! CALL cart_to_crys ( work ) DO i = 1,3 DO j = 1,3 irreducible_dyn(3*(na-1)+i,3*(nb-1)+j) = work(i,j) ENDDO ENDDO ENDDO ENDIF ENDDO ! ALLOCATE (done( 3*nat, 3*nat)) DO smu_i = 1,3*nat DO smu_j = 1,3*nat dyn(smu_i,smu_j) = 0.0d0 done(smu_i,smu_j)= 0 ENDDO ENDDO ! DO isym = 1,nsym DO na = 1,n_diff_sites ni = equiv_atoms(na,1) sni = irt(isym,ni) DO i = 1,3 smu_i = 3*(sni-1)+i DO nj = 1,nat snj = irt(isym,nj) DO j = 1,3 smu_j = 3*(snj-1)+j IF (done(smu_i,smu_j)==0) THEN DO k = 1,3 mu_k = 3*(ni-1)+k DO l = 1,3 mu_l = 3*(nj-1)+l dyn(smu_i,smu_j) = dyn(smu_i,smu_j) + & s(i,k,invs(isym)) * s(j,l,invs(isym)) * & irreducible_dyn(mu_k,mu_l) ! rotation matrices are S^-1 ENDDO ENDDO done(smu_i,smu_j)=1 ENDIF ENDDO ENDDO ENDDO ENDDO ENDDO ! DEALLOCATE(done) DEALLOCATE(irreducible_dyn) ! DO na = 1,nat DO nb = 1,nat DO i = 1,3 DO j = 1,3 work(i,j) = dyn(3*(na-1)+i,3*(nb-1)+j) ENDDO ENDDO ! back to cartesian axes CALL crys_to_cart ( work ) DO i = 1,3 DO j = 1,3 dyn(3*(na-1)+i,3*(nb-1)+j) = work(i,j) ENDDO ENDDO ENDDO ENDDO ! RETURN END SUBROUTINE generate_dynamical_matrix PHonon/Gamma/dyndiar.f900000644000700200004540000000616312053145632014261 0ustar marsamoscm! ! Copyright (C) 2003 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- SUBROUTINE dyndiar (dyn,nat3,nmodes,u,nat,ityp,amass,w2,dynout) !----------------------------------------------------------------------- ! ! diagonalizes the dynamical matrix "dyn", returns energies in "w2" ! and mode displacements in "dynout". dyn is unchanged on output. ! USE kinds, ONLY : DP USE constants, ONLY : amu_ry, ry_to_thz, ry_to_cmm1 USE io_global, ONLY : stdout IMPLICIT NONE INTEGER :: nmodes, nat3, nat,ityp(nat), iudyn real(DP):: dyn(nat3,nmodes), u(nat3,nmodes), amass(*) real(DP):: dynout(nat3,nmodes), w2(nat3) ! INTEGER:: nu_i, nu_j, mu, na, nb, nt, i, j real(DP), ALLOCATABLE :: m(:,:), z(:,:) real(DP) :: w1, unorm, sum, dif ! ALLOCATE ( m ( nat3, nat3)) ALLOCATE ( z ( nat3, nat3)) ! CALL dcopy(nat3*nmodes,dyn,1,dynout,1) ! ! Impose symmetry to the matrix ! dif=0.d0 DO nu_i=1,nmodes DO nu_j=1,nu_i-1 dif = dif + abs(dynout(nu_i,nu_j)-dynout(nu_j,nu_i)) dynout(nu_j,nu_i) = 0.5d0*(dynout(nu_i,nu_j)+dynout(nu_j,nu_i)) dynout(nu_i,nu_j) = dynout(nu_j,nu_i) ENDDO ENDDO WRITE( stdout,9000) dif ! ! Impose Acoustic Sum Rule ! dif=0.d0 DO i=1,3 DO j=1,3 DO na=1,nat sum=0.d0 DO nb=1,nat IF (na/=nb) sum=sum+dynout((na-1)*3+i,(nb-1)*3+j) ENDDO dif = dif + abs(dynout((na-1)*3+i,(na-1)*3+j) + sum) dynout((na-1)*3+i,(na-1)*3+j) = -sum ENDDO ENDDO ENDDO WRITE( stdout,9005) dif ! ! fill the mass matrix (masses are in amu, amu_ry converts to a.u.) ! DO nu_i = 1,nmodes DO nu_j = 1,nmodes m(nu_i,nu_j) = 0.0d0 DO mu = 1,3*nat na = (mu-1)/3+1 nt = ityp(na) m(nu_i,nu_j) = m(nu_i,nu_j) + amu_ry*amass(nt)*u(mu,nu_i)*u(mu,nu_j) ENDDO ENDDO ENDDO ! ! solve the generalized eigenvalue problem w2*(M*z) = (Cz) ! Note that z are eigendisplacements in the base of input ! modes u and that they are normalized as =I ! CALL rdiaghg (nat3, nmodes, dynout, m, nat3, w2, z) ! ! write frequencies ! WRITE( stdout,'(5x,"diagonalizing the dynamical matrix ..."//)') WRITE( stdout,'(1x,74("*"))') ! dynout (:,:) = 0.0d0 DO nu_i = 1,nmodes w1 = sqrt(abs(w2(nu_i))) IF (w2(nu_i)<0.0) w1 = -w1 WRITE( stdout,9010) nu_i, w1*ry_to_thz, w1*ry_to_cmm1 ! bring eigendisplacements in cartesian axis DO mu = 1,3*nat DO i = 1,nmodes dynout(mu,nu_i) = dynout(mu,nu_i) + z(i,nu_i)*u(mu,i) ENDDO ENDDO ENDDO WRITE( stdout,'(1x,74("*"))') ! DEALLOCATE(z) DEALLOCATE(m) RETURN ! 9000 FORMAT (' Symmetry violation sum_ij |D_ij-D_ji| :',f15.6) 9005 FORMAT (' ASR violation sum_i |D_ij| :',f15.6) 9010 FORMAT(5x,'omega(',i3,') =',f10.6,' [THz] =',f11.6,' [cm-1]') ! END SUBROUTINE dyndiar PHonon/Gamma/a_h.f900000644000700200004540000001103712053145632013352 0ustar marsamoscm! ! Copyright (C) 2003 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- SUBROUTINE A_h(e,h,ah) !----------------------------------------------------------------------- USE kinds, ONLY: DP USE cell_base,ONLY : alat, omega, tpiba2 USE uspp, ONLY : vkb, nkb USE lsda_mod, ONLY : current_spin, nspin USE wvfct, ONLY: nbnd, npwx, npw, g2kin, igk USE wavefunctions_module, ONLY: evc, psic USE scf, ONLY : vrs, rho USE fft_base, ONLY : dffts, dfftp USE fft_interfaces, ONLY : fwfft, invfft USE gvect, ONLY : gstart, nl, nlm, ngm, g, gg USE constants, ONLY: degspin, e2, fpi USE becmod, ONLY: bec_type, becp, calbec USE cgcom USE funct, ONLY: dft_is_gradient ! IMPLICIT NONE INTEGER :: j, jkb, ibnd, na,nt,ih real(DP) :: e(nbnd) COMPLEX(DP) :: h(npwx,nbnd), ah(npwx,nbnd) ! COMPLEX(DP) :: fp, fm COMPLEX(DP), POINTER :: dpsic(:), drhoc(:), dvxc(:) real(DP), POINTER :: dv(:), drho(:) ! CALL start_clock('a_h') ! drho => auxr dpsic => aux2 drhoc => aux3 ! drho(:) = 0.d0 ! ! [(k+G)^2 - e ]psi DO ibnd = 1,nbnd ! set to zero the imaginary part of h at G=0 ! needed for numerical stability IF (gstart==2) h(1,ibnd) = cmplx( dble(h(1,ibnd)),0.d0,kind=DP) DO j = 1,npw ah(j,ibnd) = (g2kin(j)-e(ibnd)) * h(j,ibnd) ENDDO ENDDO ! V_Loc psi DO ibnd = 1,nbnd, 2 dpsic(:)= (0.d0, 0.d0) psic(:) = (0.d0, 0.d0) IF (ibnd 0) CALL add_vuspsi (npwx, npw, nbnd, ah) ! DO j = 1,dfftp%nnr drhoc(j) = cmplx(drho(j),0.d0,kind=DP) ENDDO CALL fwfft ('Dense', drhoc, dfftp) ! ! drho is deltarho(r), drhoc is deltarho(g) ! ! mu'(n(r)) psi(r) delta psi(r) ! dvxc => aux2 DO j = 1,dfftp%nnr dvxc(j) = drho(j)*dmuxc(j) ENDDO ! ! add gradient correction contribution (if any) ! CALL start_clock('dgradcorr') IF (dft_is_gradient() ) CALL dgradcor1 & (rho%of_r, grho, dvxc_rr, dvxc_sr, dvxc_ss, dvxc_s, & drho, drhoc, dfftp%nnr, nspin, nl, nlm, ngm, g, alat, omega, dvxc) CALL stop_clock('dgradcorr') NULLIFY (drho) ! ! 1/|r-r'| * psi(r') delta psi(r') ! ! gstart is the first nonzero G vector (needed for parallel execution) ! IF (gstart==2) drhoc(nl(1)) = 0.d0 ! DO j = gstart,ngm drhoc(nl (j)) = e2*fpi*drhoc(nl(j))/ (tpiba2*gg(j)) drhoc(nlm(j)) = conjg(drhoc(nl (j))) ENDDO CALL invfft ('Dense', drhoc, dfftp) ! ! drhoc now contains deltaV_hartree ! dv => auxr DO j = 1,dfftp%nnr dv(j) = - dble(dvxc(j)) - dble(drhoc(j)) ENDDO ! CALL vloc_psi_gamma(npwx, npw, nbnd, evc, dv, ah) ! ! set to zero the imaginary part of ah at G=0 ! needed for numerical stability IF (gstart==2) THEN DO ibnd = 1, nbnd ah(1,ibnd) = cmplx( dble(ah(1,ibnd)),0.d0,kind=DP) ENDDO ENDIF ! CALL stop_clock('a_h') ! RETURN END SUBROUTINE A_h PHonon/Gamma/cg_setup.f900000644000700200004540000000632712053145632014442 0ustar marsamoscm! ! Copyright (C) 2003-2007 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- SUBROUTINE cg_setup !----------------------------------------------------------------------- ! USE kinds, ONLY: DP USE ions_base, ONLY : nat, ntyp => nsp, ityp, tau, amass USE pwcom USE scf, ONLY : rho, rho_core, v, vltot, vrs, kedtau USE uspp, ONLY: vkb USE uspp_param, ONLY: upf USE mp_global, ONLY : kunit USE wavefunctions_module, ONLY: evc USE io_files, ONLY: prefix, iunpun, iunres, diropn USE cgcom USE funct, ONLY : dft_is_gradient, dmxc USE dfunct, ONLY : newd USE fft_base, ONLY : dfftp ! IMPLICIT NONE ! INTEGER :: i, l, nt, kpoint LOGICAL :: exst CHARACTER (len=256) :: filint REAL(DP) :: rhotot INTEGER :: ndr, kunittmp, ierr REAL(DP) :: edum(1,1), wdum(1,1) ! CALL start_clock('cg_setup') ! ! sum self-consistent part (vr) and local part (vltot) of potential ! CALL set_vrs(vrs,vltot,v%of_r,kedtau, v%kin_r, dfftp%nnr,nspin,doublegrid) ! ! allocate memory for various arrays ! ALLOCATE (dmuxc( dfftp%nnr)) ALLOCATE (dvpsi( npwx, nbnd)) ALLOCATE ( dpsi( npwx, nbnd)) ALLOCATE ( auxr( dfftp%nnr)) ALLOCATE ( aux2( dfftp%nnr)) ALLOCATE ( aux3( dfftp%nnr)) ! ! allocate memory for gradient corrections (if needed) ! IF ( dft_is_gradient() ) THEN ALLOCATE ( dvxc_rr(dfftp%nnr,nspin,nspin)) ALLOCATE ( dvxc_sr(dfftp%nnr,nspin,nspin)) ALLOCATE ( dvxc_ss(dfftp%nnr,nspin,nspin)) ALLOCATE ( dvxc_s (dfftp%nnr,nspin,nspin)) ALLOCATE ( grho (3, dfftp%nnr, nspin)) ENDIF ! ! ! initialize structure factor array ! CALL struc_fact ( nat, tau, ntyp, ityp, ngm, g, bg, & & dfftp%nr1, dfftp%nr2, dfftp%nr3, strf, eigts1, eigts2, eigts3 ) ! ! compute drhocore/dtau for each atom type (if needed) ! nlcc_any = any ( upf(1:ntyp)%nlcc ) !!! if (nlcc_any) call set_drhoc(xq, drc) ! ! local potential ! CALL init_vloc ! CALL init_us_1 ! CALL newd ! ! derivative of the xc potential ! dmuxc(:) = 0.d0 DO i = 1,dfftp%nnr rhotot = rho%of_r(i,current_spin)+rho_core(i) IF ( rhotot> 1.d-30 ) dmuxc(i)= dmxc( rhotot) IF ( rhotot<-1.d-30 ) dmuxc(i)=-dmxc(-rhotot) ENDDO ! ! initialize data needed for gradient corrections ! CALL cg_setupdgc ! iunres=88 ! ! open the wavefunction file (already existing) ! lrwfc=2*nbnd*npwx CALL diropn(iunpun, 'wfc',lrwfc,exst) IF(.not.exst) THEN CALL errore('main','file '//trim(prefix) // '.wfc not found',1) ENDIF ! read wave functions and calculate indices ! kpoint=1 CALL davcio(evc,lrwfc,iunpun,kpoint,-1) IF ( exst ) THEN CLOSE(unit=iunpun,status='keep') ELSE CLOSE(unit=iunpun,status='delete') ENDIF CALL gk_sort (xk(1,kpoint),ngm,g,ecutwfc/tpiba2,npw,igk,g2kin) ! ! Kleinman-Bylander PPs ! CALL init_us_2 (npw, igk, xk(1,kpoint), vkb) ! CALL stop_clock('cg_setup') ! RETURN END SUBROUTINE cg_setup PHonon/Gamma/dvpsi_e.f900000644000700200004540000001052112053145632014251 0ustar marsamoscm! ! Copyright (C) 2003-2007 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !---------------------------------------------------------------------- SUBROUTINE dvpsi_e(kpoint,ipol) !---------------------------------------------------------------------- ! ! Calculates x * psi_k for each k-points and for the 3 polarizations ! Requires on input: vkb, evc, igk ! USE ions_base, ONLY : ntyp => nsp, nat, ityp USE kinds, ONLY: DP USE pwcom USE uspp, ONLY: nkb, vkb, dvan USE uspp_param, ONLY: nh USE wavefunctions_module, ONLY: evc USE becmod, ONLY: bec_type, becp, calbec, allocate_bec_type, deallocate_bec_type USE cgcom ! IMPLICIT NONE INTEGER :: kpoint, ipol INTEGER :: i,l, na,nt, ibnd,jbnd, info, ih,jkb, iter real(DP) :: upol(3,3) real(DP), ALLOCATABLE :: gk(:,:), q(:), overlap(:,:), & becp_(:,:), dbec(:,:), dbec_(:,:) COMPLEX(DP), ALLOCATABLE :: dvkb(:,:), dvkb1(:,:), work(:,:), & & gr(:,:), h(:,:) LOGICAL:: precondition, orthonormal,startwith0 EXTERNAL H_h data upol /1.0d0,0.0d0,0.0d0, 0.0d0,1.0d0,0.0d0, 0.0d0,0.0d0,1.0d0/ ! CALL start_clock('dvpsi_e') ! ! becp contains - used in H_h ! CALL allocate_bec_type ( nkb, nbnd, becp ) ALLOCATE ( gk ( 3, npwx) ) ALLOCATE ( dvkb ( npwx, nkb) ) ALLOCATE ( dvkb1( npwx, nkb) ) ALLOCATE ( becp_(nkb,nbnd), dbec ( nkb, nbnd), dbec_(nkb, nbnd) ) ! DO i = 1,npw gk(1,i) = (xk(1,kpoint)+g(1,igk(i)))*tpiba gk(2,i) = (xk(2,kpoint)+g(2,igk(i)))*tpiba gk(3,i) = (xk(3,kpoint)+g(3,igk(i)))*tpiba g2kin(i)= gk(1,i)**2 + gk(2,i)**2 + gk(3,i)**2 ENDDO ! ! this is the kinetic contribution to [H,x]: -2i (k+G)_ipol * psi ! DO ibnd = 1,nbnd DO i = 1,npw dpsi(i,ibnd) = gk(ipol,i)*(0.0d0,-2.0d0) * evc(i,ibnd) ENDDO ENDDO ! DO i = 1,npw IF (g2kin(i)>1.0d-10) THEN gk(1,i) = gk(1,i)/sqrt(g2kin(i)) gk(2,i) = gk(2,i)/sqrt(g2kin(i)) gk(3,i) = gk(3,i)/sqrt(g2kin(i)) ENDIF ENDDO ! ! and these are the contributions from nonlocal pseudopotentials ! ( upol(3,3) are the three unit vectors along x,y,z) ! CALL gen_us_dj(kpoint,dvkb) CALL gen_us_dy(kpoint,upol(1,ipol),dvkb1) ! DO jkb = 1, nkb DO i = 1,npw dvkb(i,jkb) =(0.d0,-1.d0)*(dvkb1(i,jkb) + dvkb(i,jkb)*gk(ipol,i)) ENDDO ENDDO ! CALL calbec ( npw, vkb, evc, becp ) CALL calbec ( npw, dvkb, evc, dbec ) ! jkb = 0 DO nt=1, ntyp DO na = 1,nat IF (nt==ityp(na)) THEN DO ih=1,nh(nt) jkb=jkb+1 DO ibnd = 1,nbnd dbec_(jkb,ibnd) = dbec(jkb,ibnd)*dvan(ih,ih,nt) becp_(jkb,ibnd) =becp%r(jkb,ibnd)*dvan(ih,ih,nt) ENDDO ENDDO ENDIF ENDDO ENDDO ! IF (jkb/=nkb) CALL errore('dvpsi_e','unexpected error',1) ! CALL dgemm ('N', 'N', 2*npw, nbnd, nkb,-1.d0, vkb, & 2*npwx, dbec_, nkb, 1.d0, dpsi, 2*npwx) CALL dgemm ('N', 'N', 2*npw, nbnd, nkb, 1.d0,dvkb, & 2*npwx, becp_, nkb, 1.d0, dpsi, 2*npwx) ! DEALLOCATE(dbec, dbec_, becp_) DEALLOCATE(dvkb1) DEALLOCATE(dvkb) DEALLOCATE(gk) ! ! dpsi contains now [H,x] psi_v for the three cartesian polarizations. ! Now solve the linear systems (H-e_v)*(x*psi_v) = [H,x]*psi_v ! ALLOCATE ( overlap( nbnd, nbnd)) ALLOCATE ( work( npwx, nbnd)) ALLOCATE ( gr( npwx, nbnd)) ALLOCATE ( h ( npwx, nbnd)) ALLOCATE ( q ( npwx)) ! orthonormal = .false. precondition= .true. ! IF (precondition) THEN DO i = 1,npw q(i) = 1.0d0/max(1.d0,g2kin(i)) ENDDO CALL zvscal(npw,npwx,nbnd,q,evc,work) CALL calbec ( npw, work, evc, overlap ) CALL DPOTRF('U',nbnd,overlap,nbnd,info) IF (info/=0) CALL errore('solve_ph','cannot factorize',info) ENDIF ! startwith0= .true. dvpsi(:,:) = (0.d0, 0.d0) ! CALL cgsolve (H_h,npw,evc,npwx,nbnd,overlap,nbnd, & orthonormal,precondition,q,startwith0,et(1,kpoint),& dpsi,gr,h,dpsi,work,niter_ph,tr2_ph,iter,dvpsi) ! DEALLOCATE(q) DEALLOCATE(h) DEALLOCATE(gr) DEALLOCATE(work) DEALLOCATE(overlap) CALL deallocate_bec_type ( becp ) ! CALL stop_clock('dvpsi_e') ! RETURN END SUBROUTINE dvpsi_e PHonon/Gamma/zvscal.f900000644000700200004540000000103612053145632014123 0ustar marsamoscm! ! Copyright (C) 2003 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! SUBROUTINE zvscal(n,lda,m,v,zin,zout) IMPLICIT NONE INTEGER :: n, lda, m real(8) :: v(n), zin(2,lda,m), zout(2,lda,m) INTEGER :: i,j ! DO j = 1,m DO i = 1,n zout(1,i,j) = zin(1,i,j)*v(i) zout(2,i,j) = zin(2,i,j)*v(i) ENDDO ENDDO ! RETURN END SUBROUTINE zvscal PHonon/Gamma/solve_ph.f900000644000700200004540000001162112053145632014441 0ustar marsamoscm! ! Copyright (C) 2003-2007 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- SUBROUTINE solve_ph ( ) !----------------------------------------------------------------------- ! USE io_global, ONLY : stdout, ionode USE io_files, ONLY : iunres, seqopn USE pwcom USE uspp, ONLY : nkb USE wavefunctions_module, ONLY : evc USE becmod, ONLY : bec_type, becp, calbec, & allocate_bec_type, deallocate_bec_type USE cgcom IMPLICIT NONE INTEGER :: nu, i, ibnd, jbnd, info, iter, mode_done, kpoint REAL(DP), ALLOCATABLE :: diag(:) COMPLEX(DP), ALLOCATABLE :: gr(:,:), h(:,:), work(:,:) REAL(DP), ALLOCATABLE :: overlap(:,:) LOGICAL :: orthonormal, precondition, startwith0, exst EXTERNAL A_h ! CALL start_clock('solve_ph') ! CALL allocate_bec_type ( nkb, nbnd, becp ) ALLOCATE ( diag( npwx) ) ALLOCATE ( overlap( nbnd, nbnd) ) ALLOCATE ( work( npwx, nbnd) ) ALLOCATE ( gr ( npwx, nbnd) ) ALLOCATE ( h ( npwx, nbnd) ) ! kpoint = 1 DO i = 1,npw g2kin(i) = ( (xk(1,kpoint)+g(1,igk(i)))**2 + & (xk(2,kpoint)+g(2,igk(i)))**2 + & (xk(3,kpoint)+g(3,igk(i)))**2 ) * tpiba2 ENDDO ! orthonormal = .false. precondition= .true. ! IF (precondition) THEN DO i = 1,npw diag(i) = 1.0d0/max(1.d0,g2kin(i)) ENDDO CALL zvscal(npw,npwx,nbnd,diag,evc,work) CALL calbec (npw, work, evc, overlap) CALL DPOTRF('U',nbnd,overlap,nbnd,info) IF (info/=0) CALL errore('solve_ph','cannot factorize',info) ENDIF ! WRITE( stdout,'(/" *** Starting Conjugate Gradient minimization", & & 9x,"***")') ! ! check if a restart file exists ! IF (recover) THEN CALL seqopn( iunres, 'restartph', 'FORMATTED', exst ) IF (.not. exst) GOTO 1 READ (iunres,*,err=1,END=1) mode_done READ (iunres,*,err=1,END=1) dyn CLOSE(unit=iunres) PRINT '(" Phonon: modes up to mode ",i3," already done")', mode_done GOTO 2 1 CLOSE(unit=iunres) ENDIF ! initialisation if not restarting from previous calculation CALL dynmat_init mode_done=0 2 CONTINUE ! DO nu = 1, nmodes IF ( has_equivalent((nu-1)/3+1)==1) THEN ! calculate only independent modes WRITE( stdout,'(" *** mode # ",i3," : using symmetry")') nu GOTO 10 ENDIF IF ( nu<=mode_done) THEN ! do not recalculate modes already done WRITE( stdout,'(" *** mode # ",i3," : using previous run")') nu GOTO 10 ENDIF IF ( asr .and. (nu-1)/3+1==nasr ) THEN ! impose ASR on last atom instead of calculating mode WRITE( stdout,'(" *** mode # ",i3," : using asr")') nu GOTO 10 ENDIF ! calculate |b> = dV/dtau*psi CALL dvpsi_kb(kpoint,nu) ! initialize delta psi startwith0=.true. dpsi(:,:) = (0.d0, 0.d0) ! solve the linear system ! NB: dvpsi is used also as work space and is destroyed by cgsolve CALL cgsolve (A_h,npw,evc,npwx,nbnd,overlap,nbnd, & orthonormal,precondition,diag, & startwith0,et(1,kpoint),dvpsi,gr,h, & dvpsi,work,niter_ph,tr2_ph,iter,dpsi) ! < DeltaPsi | DeltaV | Psi > contribution to the dynamical matrix CALL drhodv(nu) ! save partial result ! IF ( ionode ) THEN ! CALL seqopn( iunres, 'restartph', 'FORMATTED', exst ) WRITE(iunres,*) nu WRITE(iunres,*) dyn CLOSE(unit=iunres) ! ENDIF ! WRITE( stdout,'(" *** mode # ",i3," : ",i3," iterations")') & & nu, iter 10 CONTINUE ENDDO ! DEALLOCATE(h) DEALLOCATE(gr) DEALLOCATE(overlap) DEALLOCATE(work) DEALLOCATE(diag) CALL deallocate_bec_type (becp) ! CALL stop_clock('solve_ph') ! RETURN END SUBROUTINE solve_ph ! !--------------------------------------------------------------------------- SUBROUTINE set_asr(nat,nasr,dyn) !--------------------------------------------------------------------------- ! ! Impose Acoustic Sum Rule on the dynamical matrix ! We assume that (3*nat-1) columns have been calculated ! and that the missing column corresponds to atom nasr ! IMPLICIT NONE INTEGER nat, nasr REAL(8) :: dyn(3*nat,3*nat) ! INTEGER na, nb, i,j REAL(8) :: sum IF (nasr<=0 .or. nasr>nat) RETURN DO j=1,3 DO i=1,3 DO nb=1,nat sum=0.d0 DO na=1,nat IF (na/=nasr) sum = sum + dyn(3*(na-1)+i,3*(nb-1)+j) ENDDO dyn(3*(nasr-1)+i,3*(nb-1)+j)= -sum ENDDO ENDDO ENDDO RETURN END SUBROUTINE set_asr PHonon/Gamma/writedyn.f900000644000700200004540000000324412053145632014471 0ustar marsamoscm! ! Copyright (C) 2003-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! SUBROUTINE writedyn ( ) ! USE ions_base, ONLY : nat, tau, ityp, ntyp => nsp, atm, amass USE run_info, ONLY : title USE constants, ONLY : amu_ry uSE cgcom USE pwcom IMPLICIT NONE INTEGER :: iudyn, nt, na, nb, i, j ! iudyn = 20 OPEN(unit=iudyn,file=fildyn,form='formatted',status='unknown') ! ! write the dynamical matrix to file ! WRITE(iudyn,'(a)') title WRITE(iudyn,'(a)') title_ph WRITE(iudyn,'(i3,i5,i3,6f11.7)') ntyp,nat,ibrav,celldm DO nt = 1,ntyp WRITE(iudyn,*) nt," '",atm(nt),"' ",amu_ry*amass(nt) ENDDO DO na=1,nat WRITE(iudyn,'(2i5,3f15.7)') na,ityp(na),(tau(j,na),j=1,3) ENDDO WRITE (iudyn, '(/,5x,"Dynamical Matrix in cartesian axes", & & //,5x,"q = ( ",3f14.9," ) ",/)') 0.0d0,0.0d0,0.0d0 DO na = 1, nat DO nb = 1, nat WRITE(iudyn, '(2i3)') na, nb WRITE(iudyn,'(3e24.12)') & ( (dyn(3*(na-1)+i,3*(nb-1)+j),0.d0,j=1,3),i=1,3) ENDDO ENDDO ! ! as above, for dielectric tensor and effective charges ! IF (epsil) THEN WRITE (iudyn, '(/,5x,"Dielectric Tensor:",/)') WRITE (iudyn, '(3e24.12)') ( (epsilon0(i,j) , j=1,3), i=1,3) WRITE (iudyn, '(/5x, "Effective Charges E-U: Z_{alpha}{s,beta}",/)') DO na = 1,nat WRITE (iudyn, '(5x,"atom # ",i4)') na WRITE (iudyn, '(3e24.12)') ( (zstar (i,j, na),j=1,3),i=1,3) ENDDO ENDIF CLOSE (unit=iudyn) RETURN END SUBROUTINE writedyn PHonon/Gamma/dynmat_init.f900000644000700200004540000000254612053145632015147 0ustar marsamoscm! ! Copyright (C) 2003 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- SUBROUTINE dynmat_init !----------------------------------------------------------------------- ! ! Calculate part of the terms appearing in the dynamical matrix ! USE ions_base, ONLY : ntyp => nsp, nat, ityp, zv, tau USE pwcom USE cgcom IMPLICIT NONE real(DP), ALLOCATABLE:: dyn0(:,:),dyn1(:,:), dyncc(:,:) INTEGER :: i,j, na,nb ! CALL start_clock('dynmat_init') ! ALLOCATE ( dyn0 ( 3*nat, nmodes)) ALLOCATE ( dyn1 ( 3*nat, nmodes)) ALLOCATE ( dyncc( 3*nat, nmodes)) ! ! first electronic contribution arising from the term ! CALL rhod2vkb(dyn0) ! ! ionic contribution ! CALL d2ion (nat,ntyp,ityp,zv,tau,alat,omega, & at,bg,g,gg,ngm,nmodes,u,has_equivalent,dyn1) ! ! core-correction contribution ! CALL dynmatcc(dyncc) ! DO j=1,nmodes DO i=1,3*nat dyn(i,j)=dyn0(i,j)+dyn1(i,j)+dyncc(i,j) ENDDO ENDDO ! DEALLOCATE(dyncc) DEALLOCATE(dyn1 ) DEALLOCATE(dyn0 ) ! CALL stop_clock('dynmat_init') ! RETURN END SUBROUTINE dynmat_init PHonon/Gamma/dgradcorr.f900000644000700200004540000002236112053145632014574 0ustar marsamoscm! ! Copyright (C) 2003 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !-------------------------------------------------------------------- SUBROUTINE dgradcor1 (rho, grho, dvxc_rr, dvxc_sr, dvxc_ss, dvxc_s, & drho, drhoc, nrxx, nspin, nl, nlm, ngm, g, alat, omega, dvxc) ! =================== !-------------------------------------------------------------------- ! ADD Gradient Correction contibution to screening potential ! phonon calculation, half G-vectors USE kinds, ONLY : DP IMPLICIT NONE ! INTEGER :: nrxx, ngm, nspin, nl (ngm), nlm(ngm) real(DP) :: rho (nrxx, nspin), grho (3, nrxx, nspin), & dvxc_rr(nrxx, nspin, nspin), dvxc_sr (nrxx, nspin, nspin), & dvxc_ss (nrxx,nspin, nspin), dvxc_s (nrxx, nspin, nspin),& drho (nrxx,nspin), g (3, ngm), alat, omega COMPLEX(DP) :: drhoc(nrxx, nspin), dvxc (nrxx, nspin) INTEGER :: k, ipol, is, js, ks, ls real(DP) :: epsr, epsg, grho2 COMPLEX(DP) :: s1 COMPLEX(DP) :: a (2, 2, 2), b (2, 2, 2, 2), c (2, 2, 2), & ps (2, 2), ps1 (3, 2, 2), ps2 (3, 2, 2, 2) real(DP), ALLOCATABLE :: gdrho (:,:,:) COMPLEX(DP), ALLOCATABLE :: h (:,:,:), dh (:) PARAMETER (epsr = 1.0d-6, epsg = 1.0d-10) ALLOCATE (gdrho( 3, nrxx , nspin)) ALLOCATE (h( 3, nrxx , nspin)) ALLOCATE (dh( nrxx)) h (:,:,:) = (0.d0, 0.d0) DO is = 1, nspin CALL gradient1 (nrxx, drhoc(1, is), ngm, g, nl, nlm, alat, gdrho (1, 1, is) ) ENDDO DO k = 1, nrxx grho2 = grho(1, k, 1)**2 + grho(2, k, 1)**2 + grho(3, k, 1)**2 IF (nspin==1) THEN ! ! LDA case ! IF (abs (rho (k, 1) ) >epsr.and.grho2>epsg) THEN s1 = grho (1, k, 1) * gdrho (1, k, 1) + & grho (2, k, 1) * gdrho (2, k, 1) + & grho (3, k, 1) * gdrho (3, k, 1) ! ! linear variation of the first term ! dvxc (k, 1) = dvxc (k, 1) + dvxc_rr (k, 1, 1) * drho (k, 1) & + dvxc_sr (k, 1, 1) * s1 DO ipol = 1, 3 h (ipol, k, 1) = (dvxc_sr(k, 1, 1) * drho(k, 1) + & dvxc_ss(k, 1, 1) * s1 )*grho(ipol, k, 1) + & dvxc_s (k, 1, 1) * gdrho (ipol, k, 1) ENDDO ELSE DO ipol = 1, 3 h (ipol, k, 1) = (0.d0, 0.d0) ENDDO ENDIF ELSE ! ! LSDA case ! ps (:,:) = (0.d0, 0.d0) DO is = 1, nspin DO js = 1, nspin DO ipol = 1, 3 ps1(ipol, is, js) = drho (k, is) * grho (ipol, k, js) ps(is, js) = ps(is, js) + grho(ipol,k,is)*gdrho(ipol,k,js) ENDDO DO ks = 1, nspin IF (is==js.and.js==ks) THEN a (is, js, ks) = dvxc_sr (k, is, is) c (is, js, ks) = dvxc_sr (k, is, is) ELSE IF (is==1) THEN a (is, js, ks) = dvxc_sr (k, 1, 2) ELSE a (is, js, ks) = dvxc_sr (k, 2, 1) ENDIF IF (js==1) THEN c (is, js, ks) = dvxc_sr (k, 1, 2) ELSE c (is, js, ks) = dvxc_sr (k, 2, 1) ENDIF ENDIF DO ipol = 1, 3 ps2 (ipol, is, js, ks) = ps (is, js) * grho (ipol, k, ks) ENDDO DO ls = 1, nspin IF (is==js.and.js==ks.and.ks==ls) THEN b (is, js, ks, ls) = dvxc_ss (k, is, is) ELSE IF (is==1) THEN b (is, js, ks, ls) = dvxc_ss (k, 1, 2) ELSE b (is, js, ks, ls) = dvxc_ss (k, 2, 1) ENDIF ENDIF ENDDO ENDDO ENDDO ENDDO DO is = 1, nspin DO js = 1, nspin dvxc (k, is) = dvxc (k, is) + dvxc_rr (k, is, js) * drho (k, & js) DO ipol = 1, 3 h (ipol, k, is) = h (ipol, k, is) + & dvxc_s (k, is, js) * gdrho(ipol, k, js) ENDDO DO ks = 1, nspin dvxc (k, is) = dvxc (k, is) + a (is, js, ks) * ps (js, ks) DO ipol = 1, 3 h (ipol, k, is) = h (ipol, k, is) + & c (is, js, ks) * ps1 (ipol, js, ks) ENDDO DO ls = 1, nspin DO ipol = 1, 3 h (ipol, k, is) = h (ipol, k, is) + & b (is, js, ks, ls) * ps2 (ipol, js, ks, ls) ENDDO ENDDO ENDDO ENDDO ENDDO ENDIF ENDDO ! linear variation of the second term DO is = 1, nspin CALL grad_dot1 (nrxx, h (1, 1, is), ngm, g, nl, nlm, alat, dh) DO k = 1, nrxx dvxc (k, is) = dvxc (k, is) - dh (k) ENDDO ENDDO DEALLOCATE (dh) DEALLOCATE (h) DEALLOCATE (gdrho) RETURN END SUBROUTINE dgradcor1 ! !-------------------------------------------------------------------- SUBROUTINE gradient1( nrxx, a, ngm, g, nl, nlm, alat, ga) !-------------------------------------------------------------------- ! Calculates ga = \grad a in R-space (a is G-space) USE kinds, ONLY : DP USE constants, ONLY : tpi USE fft_base, ONLY : dfftp USE fft_interfaces, ONLY : fwfft, invfft ! IMPLICIT NONE INTEGER :: nrxx, ngm, nl (ngm), nlm(ngm) COMPLEX(DP) :: a (nrxx) real(DP) :: ga (3, nrxx), g (3, ngm), alat INTEGER :: n, ipol real(DP) :: tpiba COMPLEX(DP), ALLOCATABLE :: gaux (:) ALLOCATE (gaux( nrxx)) tpiba = tpi / alat ! a(G) multiply by i(q+G) to get (\grad_ipol a)(q+G) ... ! do ipol = 1, 3 ! x, y ipol=1 DO n = 1, nrxx gaux (n) = (0.d0, 0.d0) ENDDO DO n = 1, ngm gaux(nl (n)) = cmplx(0.d0, g(ipol , n),kind=DP)* a (nl(n)) - & g(ipol+1, n) * a (nl(n)) gaux(nlm(n)) = cmplx(0.d0, - g(ipol , n),kind=DP)* conjg(a (nl(n))) + & g(ipol+1, n) * conjg(a (nl(n))) ENDDO ! bring back to R-space, (\grad_ipol a)(r) ... CALL invfft ('Dense', gaux, dfftp ) ! ...and add the factor 2\pi/a missing in the definition of q+G DO n = 1, nrxx ga (ipol , n) = dble(gaux (n)) * tpiba ga (ipol+1, n) = aimag(gaux (n)) * tpiba ENDDO ! z ipol=3 DO n = 1, nrxx gaux (n) = (0.d0, 0.d0) ENDDO DO n = 1, ngm gaux(nl (n)) = cmplx(0.d0, g(ipol, n),kind=DP) * a (nl(n)) gaux(nlm(n)) = conjg(gaux(nl(n))) ENDDO ! bring back to R-space, (\grad_ipol a)(r) ... CALL invfft ('Dense', gaux, dfftp ) ! ...and add the factor 2\pi/a missing in the definition of q+G DO n = 1, nrxx ga (ipol, n) = dble(gaux (n)) * tpiba ENDDO ! enddo DEALLOCATE (gaux) RETURN END SUBROUTINE gradient1 !-------------------------------------------------------------------- SUBROUTINE grad_dot1 ( nrxx, a, ngm, g, nl, nlm, alat, da) !-------------------------------------------------------------------- ! Calculates da = \sum_i \grad_i a_i in R-space USE kinds, ONLY : DP USE constants, ONLY : tpi USE fft_base, ONLY : dfftp USE fft_interfaces, ONLY : fwfft, invfft IMPLICIT NONE INTEGER :: nrxx, ngm, nl (ngm), nlm(ngm) COMPLEX(DP) :: a (3, nrxx), da (nrxx) real(DP) :: g (3, ngm), alat INTEGER :: n, ipol real(DP) :: tpiba COMPLEX(DP), ALLOCATABLE :: aux (:) COMPLEX(DP) :: fp, fm, aux1, aux2 ALLOCATE (aux ( nrxx)) tpiba = tpi / alat DO n = 1, nrxx da(n) = (0.d0, 0.d0) ENDDO !!! do ipol = 1, 3 ! x, y ipol=1 ! copy a(ipol,r) to a complex array... DO n = 1, nrxx aux (n) = cmplx( dble(a(ipol, n)), dble(a(ipol+1, n)),kind=DP) ENDDO ! bring a(ipol,r) to G-space, a(G) ... CALL fwfft ('Dense', aux, dfftp) ! multiply by i(q+G) to get (\grad_ipol a)(q+G) ... DO n = 1, ngm fp = (aux(nl (n)) + aux (nlm(n)))*0.5d0 fm = (aux(nl (n)) - aux (nlm(n)))*0.5d0 aux1 = cmplx( dble(fp), aimag(fm),kind=DP) aux2 = cmplx(aimag(fp),- dble(fm),kind=DP) da (nl(n)) = da (nl(n)) + cmplx(0.d0, g(ipol , n),kind=DP) * aux1 + & cmplx(0.d0, g(ipol+1, n),kind=DP) * aux2 ENDDO ! z ipol=3 ! copy a(ipol,r) to a complex array... DO n = 1, nrxx aux (n) = a(ipol, n) ENDDO ! bring a(ipol,r) to G-space, a(G) ... CALL fwfft ('Dense', aux, dfftp) ! multiply by i(q+G) to get (\grad_ipol a)(q+G) ... DO n = 1, ngm da (nl(n)) = da (nl(n)) + cmplx(0.d0, g(ipol, n),kind=DP) * aux(nl(n)) ENDDO !!! enddo DO n = 1, ngm da(nlm(n)) = conjg(da(nl(n))) ENDDO ! bring back to R-space, (\grad_ipol a)(r) ... CALL invfft ('Dense', da, dfftp ) ! ...add the factor 2\pi/a missing in the definition of q+G and sum DO n = 1, nrxx da (n) = da (n) * tpiba ENDDO DEALLOCATE (aux) RETURN END SUBROUTINE grad_dot1 PHonon/Gamma/d2ion.f900000644000700200004540000001315212053145632013636 0ustar marsamoscm! ! Copyright (C) 2003 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- SUBROUTINE d2ion (nat,ntyp,ityp,zv,tau,alat,omega, & at,bg,g,gg,ngm,nmodes,u,has_equivalent,dyn) !----------------------------------------------------------------------- ! ! calculate the ionic contribution to the dynamical matrix ! (both real- and reciprocal-space contributions are present) ! USE kinds, ONLY : DP USE constants, ONLY : tpi, fpi, e2 USE io_global, ONLY : stdout USE mp_global, ONLY : intra_pool_comm USE mp, ONLY : mp_sum IMPLICIT NONE INTEGER :: nat, ntyp, ngm, ityp(nat), nmodes, has_equivalent(nat) real(DP):: tau(3,nat), g(3,ngm), gg(ngm), zv(ntyp), & u(3*nat,nmodes), dyn(3*nat,nmodes), at(3,3), bg(3,3), omega, alat ! INTEGER :: nu_i,nu_j, mu_i,mu_j, na,nb, nta,ntb, ng, mxr, nrm, nr, i PARAMETER(mxr=50) real(DP) :: facg(nat), arg, tpiba2, alpha, r(3,mxr), r2(mxr), dtau(3), & rmax, rr, upperbound, charge, gt2, fac, fnat, df, d2f, ar real(DP), EXTERNAL:: qe_erfc ! ! tpiba2 = (tpi/alat)**2 ! charge = 0.d0 DO na=1, nat charge = charge + zv(ityp(na)) ENDDO ! alpha=0.5d0 ! appropriate for c60 WRITE( stdout,'(" d2ion: alpha = ",f6.2)') alpha ! dyn (:,:) = 0.d0 ! ! G-space sum here ! DO ng = 1, ngm ! ! for parallel execution: first vector not necessarily G=0 ! IF(gg(ng)<1.e-6) GOTO 10 ! ! upperbound is a safe upper bound for the error ON THE ENERGY ! upperbound=e2*charge**2*sqrt(2.0d0*alpha/tpi)* & & qe_erfc(sqrt(tpiba2*gg(ng)/4.d0/alpha)) IF(upperbound<1.0d-6) GOTO 20 ! gt2 = gg(ng)*tpiba2 fac = -e2*fpi*tpiba2/omega*exp(-gt2/alpha/4.d0)/gt2 DO na = 1,nat nta= ityp(na) fnat = 0.0d0 DO nb= 1,nat ntb= ityp(nb) arg = tpi*(g(1,ng)*(tau(1,na)-tau(1,nb))+ & g(2,ng)*(tau(2,na)-tau(2,nb))+ & g(3,ng)*(tau(3,na)-tau(3,nb)) ) facg(nb) = fac*zv(nta)*zv(ntb)*cos(arg) fnat = fnat + facg(nb) ENDDO facg(na) = facg(na) - fnat mu_i = 3*(na-1) DO nu_i = 1,nmodes IF (has_equivalent( (nu_i-1)/3+1 )==1 ) GOTO 15 arg = g(1,ng)*u(mu_i+1,nu_i) + & g(2,ng)*u(mu_i+2,nu_i) + & g(3,ng)*u(mu_i+3,nu_i) IF (arg==0.0) GOTO 15 DO nu_j = 1,nmodes DO nb= 1,nat mu_j = 3*(nb-1) dyn(nu_i,nu_j) = dyn(nu_i,nu_j) + facg(nb) * arg * & ( g(1,ng)*u(mu_j+1,nu_j) + & g(2,ng)*u(mu_j+2,nu_j) + & g(3,ng)*u(mu_j+3,nu_j) ) ENDDO ENDDO 15 CONTINUE ENDDO ENDDO 10 CONTINUE ENDDO PRINT '(" WARNING: G-sum not converged in d2ion ")' PRINT '(" d2ion : alpha = ",f6.2)', alpha ! 20 CONTINUE ! #define GAMMA #ifdef GAMMA CALL dscal(3*nat*nmodes,2.d0,dyn,1) #endif ! ! for parallel execution: only node with G=0 calculates R-space term ! IF(gg(1)>1.e-6) GOTO 30 ! ! R-space sum here ! rmax=5.0d0/sqrt(alpha)/alat ! ! with this choice terms up to ZiZj*erfc(5) are counted (erfc(5)=2x10^-12) ! DO na=1, nat nta= ityp(na) mu_i = 3*(na-1) DO nb=1, nat IF(nb/=na) THEN ntb= ityp(nb) mu_j = 3*(nb-1) DO i=1,3 dtau(i)=tau(i,na)-tau(i,nb) ENDDO ! ! generates nearest-neighbors shells r(i)=R(i)-dtau(i) ! CALL rgen(dtau,rmax,mxr,at,bg,r,r2,nrm) DO nr=1, nrm rr=sqrt(r2(nr))*alat ar = sqrt(alpha)*rr d2f = ( 3.d0*qe_erfc(ar) + sqrt(8.d0/tpi)*ar* & (3.d0+2.d0*ar**2)*exp(-ar**2) ) / rr**5 df = ( -qe_erfc(ar) - sqrt(8.d0/tpi)*ar*exp(-ar**2) ) / rr**3 DO nu_i = 1,nmodes IF (has_equivalent( (nu_i-1)/3+1 )==1 ) GOTO 25 arg = r(1,nr)*u(mu_i+1,nu_i) + & r(2,nr)*u(mu_i+2,nu_i) + & r(3,nr)*u(mu_i+3,nu_i) DO nu_j = 1,nmodes dyn(nu_i,nu_j) = dyn(nu_i,nu_j) + & e2*zv(nta)*zv(ntb) * (d2f*alat * arg * & alat*( r(1,nr)*u(mu_j+1,nu_j) + & r(2,nr)*u(mu_j+2,nu_j) + & r(3,nr)*u(mu_j+3,nu_j) ) + & df * ( u(mu_i+1,nu_i)*u(mu_j+1,nu_j) + & u(mu_i+2,nu_i)*u(mu_j+2,nu_j) + & u(mu_i+3,nu_i)*u(mu_j+3,nu_j) ) -& d2f*alat * arg * & alat*( r(1,nr)*u(mu_i+1,nu_j) + & r(2,nr)*u(mu_i+2,nu_j) + & r(3,nr)*u(mu_i+3,nu_j) ) - & df * ( u(mu_i+1,nu_i)*u(mu_i+1,nu_j) + & u(mu_i+2,nu_i)*u(mu_i+2,nu_j) + & u(mu_i+3,nu_i)*u(mu_i+3,nu_j) ) ) ENDDO 25 CONTINUE ENDDO ENDDO ENDIF ENDDO ENDDO ! 30 CONTINUE #ifdef __MPI CALL mp_sum( dyn, intra_pool_comm ) #endif RETURN END SUBROUTINE d2ion PHonon/Gamma/phcg.f900000644000700200004540000005347212053145632013555 0ustar marsamoscm! ! Copyright (C) 2003-2009 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- PROGRAM phcg !----------------------------------------------------------------------- ! USE pwcom USE cgcom USE ions_base, ONLY : nat, tau USE io_global, ONLY : ionode USE io_files, ONLY : seqopn USE check_stop, ONLY : check_stop_init USE mp_global, ONLY: mp_startup, mp_global_end USE environment, ONLY: environment_start IMPLICIT NONE REAL(DP), ALLOCATABLE :: dchi_dtau(:,:,:,:), dynout(:,:) REAL(DP), ALLOCATABLE :: w2(:) CHARACTER(len=9) :: cdate, ctime, code = 'PHCG' LOGICAL :: exst INTEGER :: i ! CALL check_stop_init () ! ! Initialize MPI, clocks, print initial messages ! #ifdef __MPI CALL mp_startup ( ) #endif CALL environment_start ( code ) ! CALL cg_readin ! CALL cg_setup ! ! calculate eps0, zstar, dynamical matrix for the unperturbed system ! ALLOCATE ( dynout(3*nat,3*nat)) ALLOCATE ( zstar( 3, 3, nat)) ALLOCATE ( w2( 3*nat)) ! CALL cg_eps0dyn(w2,dynout) ! IF (raman) THEN IF (first==1.and.last==nmodes) THEN ! ! calculate dX/dtau (X=polarizability) with finite differences ! ALLOCATE ( dchi_dtau( 3, 3, 3, nat)) CALL cg_dchi(dchi_dtau) ! ! calculate nonresonant raman intensities for all modes ! IF (trans) CALL raman_cs(dynout,dchi_dtau) ELSE ! ! calculate nonresonant raman intensities for selected modes ! CALL raman_cs2(w2,dynout) ENDIF ENDIF ! CALL stop_clock('PHCG') CALL print_clock(' ') ! ! close and delete temporary files, stop ! IF (epsil .and. ionode) THEN iubar=1 CALL seqopn (iubar,'filbar1','unformatted',exst) CLOSE(unit=iubar,status='delete') CALL seqopn (iubar,'filbar2','unformatted',exst) CLOSE(unit=iubar,status='delete') CALL seqopn (iubar,'filbar3','unformatted',exst) CLOSE(unit=iubar,status='delete') iudwf=10 CALL seqopn (iudwf,'fildwx1','unformatted',exst) CLOSE(unit=iudwf,status='delete') CALL seqopn (iudwf,'fildwx2','unformatted',exst) CLOSE(unit=iudwf,status='delete') CALL seqopn (iudwf,'fildwx3','unformatted',exst) CLOSE(unit=iudwf,status='delete') ENDIF ! CALL mp_global_end () STOP ! 9000 FORMAT (/5x,'Program ',a12,' starts ...',/5x, & & 'Today is ',a9,' at ',a9) END PROGRAM phcg ! !----------------------------------------------------------------------- SUBROUTINE cg_dchi(dchi_dtau) !----------------------------------------------------------------------- ! ! calculate dX/dtau with finite differences ! USE constants, ONLY : bohr_radius_angs USE ions_base, ONLY : nat, tau USE io_global, ONLY : stdout, ionode USE io_files, ONLY : iunres, seqopn USE pwcom USE cgcom IMPLICIT NONE REAL(DP) :: dchi_dtau(3,3,3,nat) ! REAL(DP) :: delta4(4), coeff4(4), delta2(2), coeff2(2), & delta, coeff, convfact INTEGER iudyn, nd, na, ipol, nd_, na_, ipol_, jpol, kpol LOGICAL :: exst DATA delta2/-1.d0, 1.d0/, coeff2/-0.5d0, 0.5d0/ DATA delta4/-2.d0, -1.d0, 1.d0, 2.d0/ DATA coeff4/ 0.08333333333333d0,-0.66666666666666d0, & & 0.66666666666667d0,-0.08333333333337d0 / ! CALL start_clock('cg_dchi') ! ! Read partial results (if any) ! na_ =1 ipol_=1 nd_ =1 dchi_dtau(:,:,:,:) = 0.d0 IF (recover) THEN CALL seqopn( iunres, 'restart_d', 'FORMATTED', exst ) IF ( .not. exst) GOTO 1 READ(iunres,*,err=1,END=1) na_,ipol_,nd_ READ(iunres,*,err=1,END=1) dchi_dtau CLOSE(unit=iunres) IF (na_<=nat) THEN WRITE( stdout,'(5x,"Restarting from atom ",i2,", pol ",i1, & & ", nd=",i1)') na_,ipol_,nd_ ELSE WRITE( stdout,'(5x,"Reading saved data")') ENDIF CLOSE(unit=iunres) GOTO 2 1 WRITE( stdout,'(/5x,"Restart failed, starting new calculation")') CLOSE(unit=iunres, status='delete' ) ELSE WRITE( stdout,'(5x,"Starting calculation of Raman coefficients")') ENDIF ! 2 CONTINUE ! convfact = bohr_radius_angs**2 ! DO na=na_,nat DO ipol=1,3 IF (na==na_.and.ipol 1.d-30 ) dmuxc(i)= dmxc( rhotot) IF ( rhotot<-1.d-30 ) dmuxc(i)=-dmxc(-rhotot) ENDDO ! ! re-initialize data needed for gradient corrections ! CALL cg_setupdgc ! ! calculate linear response to macroscopic fields ! CALL macro ! CALL solve_e ! CALL dielec(.false.) ! CALL output_tau (.false., .false.) ! DO i=1,3 DO j=1,3 IF (i == j) THEN chi(i,j) = (epsilon0(i,j)-1.0_dp)*3.0_dp*omega/fpi & /(epsilon0(i,j)+2.0_dp) ELSE chi(i,j) = epsilon0(i,j)*omega/fpi ENDIF ENDDO ENDDO ! WRITE(stdout,'(/5x,"dielectric constant",20x,"polarizability (A^3)")') WRITE(stdout,'(3f10.6,5x,3e14.6)') ( (epsilon0(i,j), j=1,3), & (chi(i,j),j=1,3), i=1,3) WRITE(stdout,*) ! END SUBROUTINE cg_neweps ! !----------------------------------------------------------------------- SUBROUTINE newscf !----------------------------------------------------------------------- ! USE pwcom USE noncollin_module, ONLY: report USE symm_base, ONLY : nsym USE io_files, ONLY : iunigk, iunwfc, input_drho, output_drho USE control_flags, ONLY : restart, io_level, lscf, istep, iprint, & pot_order, wfc_order, david, max_cg_iter, & isolve, tr2, ethr, mixing_beta, nmix, niter ! IMPLICIT NONE INTEGER :: iter ! CALL start_clock('PWSCF') ! ! set all kind of stuff needed by self-consistent (re-)calculation ! ! dft='Same as Before' restart =.false. io_level = 0 lscf=.true. lda_plus_u=.false. doublegrid=.false. lmovecell=.false. qcutz=0.0d0 istep=1 iprint=10000 pot_order=0 wfc_order=0 input_drho=' ' output_drho=' ' report=1 ! ! since we use only Gamma we don't need symmetries ! nsym=1 ! ! these must be tuned for fast convergence ! david = 4 nbndx = max (nbndx, david*nbnd) max_cg_iter=20 isolve=0 tr2 =1.d-8 ethr=1.d-8 mixing_beta=0.7d0 nmix=4 niter=50 ! CALL openfil ! CALL hinit1 CALL electrons ! CLOSE(unit=iunwfc, status='keep') CLOSE(unit=iunigk, status='delete') ! CALL stop_clock('PWSCF') ! RETURN END SUBROUTINE newscf ! !----------------------------------------------------------------------- SUBROUTINE raman_cs(dynout,dchi_dtau) !----------------------------------------------------------------------- ! ! calculate Raman cross section ! USE kinds, ONLY : DP USE constants, ONLY : amu_ry USE ions_base, ONLY : nat USE io_global, ONLY : stdout ! REAL(DP) :: dynout(3*nat,3*nat), dchi_dtau(3,3,3,nat) ! INTEGER :: nu, na, ipol, jpol, lpol REAL(DP), ALLOCATABLE :: raman_activity(:,:,:) ! ALLOCATE ( raman_activity( 3, 3, nmodes)) WRITE( stdout,'(/5x, "Raman tensor for mode nu : dX_{alpha,beta}/d nu"/)') DO nu=1,nmodes ! DO jpol=1,3 DO ipol=1,3 raman_activity(ipol,jpol,nu) = 0.0d0 DO na=1,nat DO lpol=1,3 raman_activity(ipol,jpol,nu) = raman_activity(ipol,jpol,nu) +& dchi_dtau(ipol,jpol,lpol,na) * dynout((na-1)*3+lpol,nu) ENDDO ENDDO ENDDO ENDDO ! ! conversion factor from (Ry au for mass)^(-1) to amu(-1) ! WRITE( stdout,'(i5,3x,3e14.6,2(/8x,3e14.6))') & nu,( ( raman_activity(ipol,jpol,nu)*amu_ry,jpol=1,3), ipol=1,3) ENDDO DEALLOCATE(raman_activity) ! RETURN END SUBROUTINE raman_cs ! !----------------------------------------------------------------------- SUBROUTINE raman_cs2(w2,dynout) !----------------------------------------------------------------------- ! ! calculate d X/d u (u=phonon mode) with finite differences ! USE constants, ONLY : bohr_radius_angs, ry_to_thz, ry_to_cmm1, amu_ry USE ions_base, ONLY : nat, tau USE io_global, ONLY : stdout, ionode USE io_files, ONLY : iunres, seqopn USE pwcom USE cgcom ! IMPLICIT NONE ! REAL(DP) :: dynout(3*nat,3*nat), w2(3*nat) ! REAL(DP), ALLOCATABLE :: raman_activity(:,:,:), infrared(:) REAL(DP) :: delta4(4), coeff4(4), delta2(2), coeff2(2), & delta, norm, coeff, convfact LOGICAL :: exst INTEGER iudyn, nd, nu, nd_, nu_, na, ipol, jpol DATA delta2/-1.d0, 1.d0/, coeff2/-0.5d0, 0.5d0/ DATA delta4/-2.d0, -1.d0, 1.d0, 2.d0/ DATA coeff4/ 0.08333333333333d0,-0.66666666666666d0, & & 0.66666666666667d0,-0.08333333333337d0 / REAL(8):: polar(3), freq, cmfac, irfac REAL(8):: alpha, beta2 ! CALL start_clock('raman_cs2') ! ! Read partial results (if any) ! ALLOCATE ( raman_activity( 3, 3, last-first+1)) nu_=1 nd_=1 raman_activity(:,:,:) = 0.d0 IF (recover) THEN CALL seqopn( iunres, 'restart_d', 'FORMATTED', exst ) IF (.not. exst) GOTO 1 READ(iunres,*,err=1,END=1) nu_,nd_ READ(iunres,*,err=1,END=1) raman_activity CLOSE(unit=iunres) IF (nu_<=last) THEN WRITE( stdout,'(5x,"Restarting from mode ",i3,", nd=",i1)') & nu_,nd_ ELSE WRITE( stdout,'(5x,"Reading saved data")') ENDIF CLOSE(unit=iunres) GOTO 2 1 WRITE( stdout,'(/5x,"Restart failed, starting new calculation")') CLOSE(unit=iunres) ELSE WRITE( stdout,'(5x,"Starting calculation of Raman coeficients")') ENDIF ! 2 CONTINUE ! ! conversion factor from bohr^2*(Ry au for mass)^(-1/2) to A^2 amu(-1/2) ! convfact = bohr_radius_angs**2*sqrt(amu_ry) ! DO nu=first,last IF (nu=1 ! we want to add a normalized eigendisplacement instead: =1 ! norm = 0 DO na=1,nat DO ipol=1,3 norm = norm + dynout(3*(na-1)+ipol,nu)**2 ENDDO ENDDO norm = sqrt(norm) ! DO nd=1,nderiv ! ! Skip results from previous run (if any) ! IF (nu==nu_.and.nd=1 ! DO ipol=1,3 DO jpol=1,3 raman_activity(ipol,jpol,nu-first+1) = & raman_activity(ipol,jpol,nu-first+1) + & epsilon0(ipol,jpol)*coeff/deltatau * norm * & omega/fpi * convfact ENDDO ENDDO ! ! Save partial results ! ! parallel case: write only once ! ! IF ( ionode ) THEN ! CALL seqopn( iunres, 'restart_d', 'FORMATTED', exst ) IF (nd/=nderiv) THEN WRITE(iunres,*) nu,nd+1 ELSE WRITE(iunres,*) nu+1,1 ENDIF WRITE(iunres,*) raman_activity CLOSE(unit=iunres) ! ENDIF 12 CONTINUE ENDDO 11 CONTINUE ENDDO ! WRITE( stdout,'(/5x, "Raman tensor dX_{alpha,beta}/dQ_nu (A^2/amu^1/2)"/)') DO nu=first,last WRITE( stdout,'(i5,3x,3e14.6,2(/8x,3e14.6))') & nu,( ( raman_activity(ipol,jpol,nu-first+1),jpol=1,3), ipol=1,3) ENDDO ! ! derivatives of epsilon are translated into derivatives of molecular ! polarizabilities by assuming a Clausius-Mossotti behavior ! (for anisotropic systems epsilon is replaced by its trace) ! cmfac = 3.d0/( 2.d0 + (epsilon0(1,1) + epsilon0(2,2) + epsilon0(3,3))/3.d0 ) ! ! conversion factor for IR cross sections from ! (Ry atomic units * e^2) to (Debye/A)^2/amu ! 1 Ry mass unit = 2 * mass of one electron = 2 amu ! 1 e = 4.80324x10^(-10) esu = 4.80324 Debye/A ! (1 Debye = 10^(-18) esu*cm = 0.2081928 e*A) ! irfac = 4.80324d0**2/2.d0*amu_ry ! ALLOCATE (infrared(3*nat)) ! DO nu = 1,3*nat DO ipol=1,3 polar(ipol)=0.0d0 ENDDO DO na=1,nat DO ipol=1,3 DO jpol=1,3 polar(ipol) = polar(ipol) + & zstar(ipol,jpol,na)*dynout((na-1)*3+jpol,nu) ENDDO ENDDO ENDDO ! ! the factor two is e^2 in Ry atomic units ! infrared(nu) = 2.d0*(polar(1)**2+polar(2)**2+polar(3)**2)*irfac ! ENDDO ! WRITE( stdout,'(/5x,"IR cross sections are in (D/A)^2/amu units")') WRITE( stdout,'(5x,"Raman cross sections are in A^4/amu units")') WRITE( stdout,'(5x,"multiply by",f9.6," for Clausius-Mossotti correction")')& cmfac**2 WRITE( stdout,'(/"# mode [cm-1] [THz] IR Raman")') ! DO nu = 1,3*nat ! freq = sqrt(abs(w2(nu))) IF (w2(nu)<0.0) freq = -freq ! ! alpha, beta2: see PRB 54, 7830 (1996) and refs quoted therein ! IF( nu >= first .and. nu<= last ) THEN nu_ = nu-first+1 alpha = (raman_activity(1,1,nu_) + & raman_activity(2,2,nu_) + & raman_activity(3,3,nu_))/3.d0 beta2 = ( (raman_activity(1,1,nu_) - raman_activity(2,2,nu_))**2 + & (raman_activity(1,1,nu_) - raman_activity(3,3,nu_))**2 + & (raman_activity(2,2,nu_) - raman_activity(3,3,nu_))**2 + & 6.d0 * (raman_activity(1,2,nu_)**2 + & raman_activity(1,3,nu_)**2 + & raman_activity(2,3,nu_)**2) )/2.d0 ELSE alpha = 0 beta2 = 0 ENDIF WRITE( stdout,'(i5,f10.2,f12.4,2f10.4)') & nu, freq*ry_to_cmm1, freq*ry_to_thz, infrared(nu), & (45.d0*alpha**2 + 7.0d0*beta2) ENDDO ! DEALLOCATE (infrared) DEALLOCATE (raman_activity) RETURN END SUBROUTINE raman_cs2 PHonon/Gamma/cgsolve.f900000644000700200004540000001132412053145632014264 0ustar marsamoscm! ! Copyright (C) 2003 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- SUBROUTINE cgsolve (operator,npw,evc,npwx,nbnd,overlap, & & nbndx,orthonormal,precondition,diagonal, & & startwith0,e,b,u,h,Ah,pu,niter,eps,iter,x) !----------------------------------------------------------------------- ! ! conjugate-gradient solution of a system of constrained linear equations ! "operator" is the linear operator - diagonal preconditioning allowed ! x = solution, u = gradient, h = conjugate gradient, Ah = operator*h ! USE io_global, ONLY : stdout USE kinds, ONLY : DP USE becmod, ONLY : calbec IMPLICIT NONE INTEGER npw, npwx, nbnd, nbndx, niter, iter real(DP) :: diagonal(npw), e(nbnd), overlap(nbndx,nbnd) COMPLEX(DP) :: x(npwx,nbnd), b(npwx,nbnd), u(npwx,nbnd), & h(npwx,nbnd),Ah(npwx,nbnd),evc(npwx,nbnd), pu(npwx,nbnd) LOGICAL :: orthonormal, precondition,startwith0 ! INTEGER :: ibnd, jbnd, i, info real(DP) :: lagrange(nbnd,nbnd) real(DP) :: lambda, u_u, uu0, u_A_h, alfa, eps, uu(nbnd), ddot EXTERNAL ddot, operator ! CALL start_clock('cgsolve') ! ! starting gradient |u> = (A|x>-|b>)-lambda|psi> (lambda=) ! IF (.not.startwith0) THEN CALL operator(e,x,u) ELSE u (:,:) = (0.d0, 0.d0) ! note that we assume x=0 on input ENDIF ! CALL daxpy(2*npwx*nbnd,-1.d0,b,1,u,1) IF (precondition) THEN CALL zvscal(npw,npwx,nbnd,diagonal,u,pu) CALL calbec ( npw, evc, pu, lagrange ) ELSE CALL calbec ( npw, evc, u, lagrange ) ENDIF IF (.not. orthonormal) & CALL DPOTRS('U',nbnd,nbnd,overlap,nbndx,lagrange,nbnd,info) IF (info/=0) CALL errore('cgsolve','error in potrs',info) ! CALL dgemm ('N', 'N', 2*npw, nbnd, nbnd, -1.d0, evc, & 2*npwx, lagrange, nbndx, 1.d0, u, 2*npwx) ! ! starting conjugate gradient |h> = |u> IF (precondition) THEN CALL zvscal(npw,npwx,nbnd,diagonal,u,h) ELSE CALL zcopy(npwx,nbnd,u,1,h,1) ENDIF ! uu = CALL pw_dot('Y',npw,nbnd,u,npwx,h,npwx,uu) u_u = 0.0d0 DO ibnd=1,nbnd u_u = u_u + uu(ibnd) ENDDO ! ! print '(" iter # ",i3," u_u = ",e10.4)', 0, u_u ! ! main iteration loop ! DO iter = 1, niter ! ! calculate A|h> ! CALL operator(e,h,Ah) ! ! u_A_h = (NB: must be equal to ) IF (precondition) THEN CALL zvscal(npw,npwx,nbnd,diagonal,u,pu) ! uu = CALL pw_dot('Y',npw,nbnd,pu,npwx,Ah,npwx,uu) ELSE ! uu = CALL pw_dot('Y',npw,nbnd, u,npwx,Ah,npwx,uu) ENDIF u_A_h = 0.0d0 DO ibnd=1,nbnd u_A_h = u_A_h + uu(ibnd) ENDDO ! lambda = - u_u / u_A_h ! update the gradient and the trial solution uu0 = u_u u_u = 0.0d0 CALL daxpy(2*npwx*nbnd,lambda, h,1,x,1) CALL daxpy(2*npwx*nbnd,lambda,Ah,1,u,1) ! lagrange multipliers ensure orthogonality of the solution IF (precondition) THEN CALL zvscal(npw,npwx,nbnd,diagonal,u,pu) CALL calbec ( npw, evc, pu, lagrange ) ELSE CALL calbec ( npw, evc, u, lagrange ) ENDIF IF (.not. orthonormal) & CALL DPOTRS('U',nbnd,nbnd,overlap,nbndx,lagrange,nbnd,info) IF (info/=0) CALL errore('cgsolve','error in potrs',info) CALL dgemm ('N', 'N', 2*npw, nbnd, nbnd,-1.d0, evc, & 2*npwx, lagrange, nbndx, 1.d0, u, 2*npwx) IF (precondition) THEN CALL zvscal(npw,npwx,nbnd,diagonal,u,pu) ! uu = CALL pw_dot('Y',npw,nbnd, u,npwx,pu,npwx,uu) ELSE ! uu = CALL pw_dot('Y',npw,nbnd, u,npwx, u,npwx,uu) ENDIF u_u = 0.0d0 DO ibnd=1,nbnd u_u = u_u + uu(ibnd) ENDDO ! print '(" iter # ",i3," u_u = ",e10.4)', iter, u_u ! IF( u_u <= eps) GOTO 10 IF (iter==niter) THEN WRITE( stdout,'(" *** Conjugate Gradient minimization", & & " not converged after ",i3," iterations"/ & & " residual norm |Ax-b|^2 : ",e10.4)') iter,u_u GOTO 10 ENDIF ! update the conjugate gradient alfa = u_u / uu0 DO ibnd = 1,nbnd IF (precondition) THEN DO i=1,npw h(i,ibnd) = alfa*h(i,ibnd) + u(i,ibnd)*diagonal(i) ENDDO ELSE DO i=1,npw h(i,ibnd) = alfa*h(i,ibnd) + u(i,ibnd) ENDDO ENDIF ENDDO ENDDO ! 10 CONTINUE CALL stop_clock('cgsolve') ! RETURN END SUBROUTINE cgsolve PHonon/Gamma/make.depend0000644000700200004540000001376012053145632014406 0ustar marsamoscma_h.o : ../../Modules/becmod.o a_h.o : ../../Modules/cell_base.o a_h.o : ../../Modules/constants.o a_h.o : ../../Modules/fft_base.o a_h.o : ../../Modules/fft_interfaces.o a_h.o : ../../Modules/funct.o a_h.o : ../../Modules/kind.o a_h.o : ../../Modules/recvec.o a_h.o : ../../Modules/uspp.o a_h.o : ../../Modules/wavefunctions.o a_h.o : ../../PW/src/pwcom.o a_h.o : ../../PW/src/scf_mod.o a_h.o : cgcom.o cg_readin.o : ../../Modules/control_flags.o cg_readin.o : ../../Modules/io_files.o cg_readin.o : ../../Modules/io_global.o cg_readin.o : ../../Modules/ions_base.o cg_readin.o : ../../Modules/kind.o cg_readin.o : ../../Modules/mp.o cg_readin.o : ../../Modules/noncol.o cg_readin.o : ../../Modules/uspp.o cg_readin.o : ../../PW/src/pwcom.o cg_readin.o : ../../PW/src/symm_base.o cg_readin.o : cgcom.o cg_setup.o : ../../Modules/fft_base.o cg_setup.o : ../../Modules/funct.o cg_setup.o : ../../Modules/io_files.o cg_setup.o : ../../Modules/ions_base.o cg_setup.o : ../../Modules/kind.o cg_setup.o : ../../Modules/mp_global.o cg_setup.o : ../../Modules/uspp.o cg_setup.o : ../../Modules/wavefunctions.o cg_setup.o : ../../PW/src/newd.o cg_setup.o : ../../PW/src/pwcom.o cg_setup.o : ../../PW/src/scf_mod.o cg_setup.o : cgcom.o cg_setupdgc.o : ../../Modules/fft_base.o cg_setupdgc.o : ../../Modules/funct.o cg_setupdgc.o : ../../Modules/kind.o cg_setupdgc.o : ../../PW/src/pwcom.o cg_setupdgc.o : ../../PW/src/scf_mod.o cg_setupdgc.o : cgcom.o cgcom.o : ../../Modules/kind.o cgsolve.o : ../../Modules/becmod.o cgsolve.o : ../../Modules/io_global.o cgsolve.o : ../../Modules/kind.o d2ion.o : ../../Modules/constants.o d2ion.o : ../../Modules/io_global.o d2ion.o : ../../Modules/kind.o d2ion.o : ../../Modules/mp.o d2ion.o : ../../Modules/mp_global.o dgradcorr.o : ../../Modules/constants.o dgradcorr.o : ../../Modules/fft_base.o dgradcorr.o : ../../Modules/fft_interfaces.o dgradcorr.o : ../../Modules/kind.o dielec.o : ../../Modules/io_files.o dielec.o : ../../Modules/ions_base.o dielec.o : ../../Modules/mp.o dielec.o : ../../Modules/mp_global.o dielec.o : ../../PW/src/pwcom.o dielec.o : cgcom.o drhodv.o : ../../Modules/mp.o drhodv.o : ../../Modules/mp_global.o drhodv.o : ../../PW/src/pwcom.o drhodv.o : cgcom.o dvb_cc.o : ../../Modules/fft_base.o dvb_cc.o : ../../Modules/fft_interfaces.o dvb_cc.o : ../../Modules/kind.o dvpsi_e.o : ../../Modules/becmod.o dvpsi_e.o : ../../Modules/ions_base.o dvpsi_e.o : ../../Modules/kind.o dvpsi_e.o : ../../Modules/uspp.o dvpsi_e.o : ../../Modules/wavefunctions.o dvpsi_e.o : ../../PW/src/pwcom.o dvpsi_e.o : cgcom.o dvpsi_kb.o : ../../Modules/atom.o dvpsi_kb.o : ../../Modules/becmod.o dvpsi_kb.o : ../../Modules/cell_base.o dvpsi_kb.o : ../../Modules/constants.o dvpsi_kb.o : ../../Modules/fft_base.o dvpsi_kb.o : ../../Modules/fft_interfaces.o dvpsi_kb.o : ../../Modules/ions_base.o dvpsi_kb.o : ../../Modules/kind.o dvpsi_kb.o : ../../Modules/recvec.o dvpsi_kb.o : ../../Modules/uspp.o dvpsi_kb.o : ../../Modules/wavefunctions.o dvpsi_kb.o : ../../PW/src/pwcom.o dvpsi_kb.o : cgcom.o dyndiar.o : ../../Modules/constants.o dyndiar.o : ../../Modules/io_global.o dyndiar.o : ../../Modules/kind.o dynmat_init.o : ../../Modules/ions_base.o dynmat_init.o : ../../PW/src/pwcom.o dynmat_init.o : cgcom.o dynmatcc.o : ../../Modules/atom.o dynmatcc.o : ../../Modules/cell_base.o dynmatcc.o : ../../Modules/constants.o dynmatcc.o : ../../Modules/fft_base.o dynmatcc.o : ../../Modules/fft_interfaces.o dynmatcc.o : ../../Modules/ions_base.o dynmatcc.o : ../../Modules/kind.o dynmatcc.o : ../../Modules/mp.o dynmatcc.o : ../../Modules/mp_global.o dynmatcc.o : ../../Modules/recvec.o dynmatcc.o : ../../Modules/uspp.o dynmatcc.o : ../../Modules/wavefunctions.o dynmatcc.o : ../../PW/src/pwcom.o dynmatcc.o : ../../PW/src/scf_mod.o dynmatcc.o : cgcom.o generate_dynamical_matrix.o : ../../Modules/kind.o generate_dynamical_matrix.o : ../../PW/src/symme.o generate_effective_charges.o : ../../Modules/kind.o generate_effective_charges.o : ../../PW/src/symme.o h_h.o : ../../Modules/becmod.o h_h.o : ../../Modules/kind.o h_h.o : ../../Modules/recvec.o h_h.o : ../../Modules/uspp.o h_h.o : ../../PW/src/pwcom.o h_h.o : ../../PW/src/scf_mod.o h_h.o : cgcom.o macro.o : ../../Modules/io_files.o macro.o : ../../PW/src/pwcom.o macro.o : cgcom.o phcg.o : ../../Modules/check_stop.o phcg.o : ../../Modules/constants.o phcg.o : ../../Modules/control_flags.o phcg.o : ../../Modules/environment.o phcg.o : ../../Modules/fft_base.o phcg.o : ../../Modules/funct.o phcg.o : ../../Modules/io_files.o phcg.o : ../../Modules/io_global.o phcg.o : ../../Modules/ions_base.o phcg.o : ../../Modules/kind.o phcg.o : ../../Modules/mp_global.o phcg.o : ../../Modules/noncol.o phcg.o : ../../PW/src/pwcom.o phcg.o : ../../PW/src/scf_mod.o phcg.o : ../../PW/src/symm_base.o phcg.o : cgcom.o pw_dot.o : ../../Modules/kind.o pw_dot.o : ../../Modules/mp.o pw_dot.o : ../../Modules/mp_global.o pw_dot.o : ../../Modules/recvec.o rhod2vkb.o : ../../Modules/becmod.o rhod2vkb.o : ../../Modules/cell_base.o rhod2vkb.o : ../../Modules/constants.o rhod2vkb.o : ../../Modules/fft_base.o rhod2vkb.o : ../../Modules/fft_interfaces.o rhod2vkb.o : ../../Modules/ions_base.o rhod2vkb.o : ../../Modules/kind.o rhod2vkb.o : ../../Modules/mp.o rhod2vkb.o : ../../Modules/mp_global.o rhod2vkb.o : ../../Modules/recvec.o rhod2vkb.o : ../../Modules/uspp.o rhod2vkb.o : ../../Modules/wavefunctions.o rhod2vkb.o : ../../PW/src/pwcom.o rhod2vkb.o : ../../PW/src/scf_mod.o rhod2vkb.o : cgcom.o solve_e.o : ../../Modules/becmod.o solve_e.o : ../../Modules/io_files.o solve_e.o : ../../Modules/io_global.o solve_e.o : ../../Modules/uspp.o solve_e.o : ../../Modules/wavefunctions.o solve_e.o : ../../PW/src/pwcom.o solve_e.o : cgcom.o solve_ph.o : ../../Modules/becmod.o solve_ph.o : ../../Modules/io_files.o solve_ph.o : ../../Modules/io_global.o solve_ph.o : ../../Modules/uspp.o solve_ph.o : ../../Modules/wavefunctions.o solve_ph.o : ../../PW/src/pwcom.o solve_ph.o : cgcom.o writedyn.o : ../../Modules/constants.o writedyn.o : ../../Modules/ions_base.o writedyn.o : ../../Modules/run_info.o writedyn.o : ../../PW/src/pwcom.o writedyn.o : cgcom.o PHonon/Gamma/macro.f900000644000700200004540000000231112053145632013717 0ustar marsamoscm! ! Copyright (C) 2003 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !---------------------------------------------------------------------- SUBROUTINE macro !---------------------------------------------------------------------- ! USE pwcom USE cgcom USE io_files, ONLY : seqopn ! IMPLICIT NONE INTEGER:: kpoint, ipol CHARACTER(len=7) :: filbar LOGICAL :: here ! DO kpoint=1,nks ! NB: this version works only for nks = 1 ! DO ipol=1,3 WRITE(filbar,'("filbar",i1)') ipol iubar=ipol CALL seqopn (iubar,filbar,'unformatted',here) !!! if (.not.here) then ! calculate x * psi (if not already done) dvpsi(:,:) = (0.d0, 0.d0) !!! else ! otherwise restart from x * psi that is present on from file !!! read(iubar) dvpsi !!! end if CALL dvpsi_e(kpoint,ipol) ! write x * psi REWIND(iubar) WRITE(iubar) dvpsi CLOSE(unit=iubar,status='keep') ENDDO ENDDO ! RETURN END SUBROUTINE macro