PWCOND/0000755000077300007730000000000012341371517012344 5ustar giannozzgiannozzPWCOND/src/0000755000077300007730000000000012341371517013133 5ustar giannozzgiannozzPWCOND/src/init_orbitals.f900000644000077300007730000003104512341371504016314 0ustar giannozzgiannozz! ! Copyright (C) 2003 A. Smogunov ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! ! Mar. 2005 : In each region, the orbitals are ordered according to the ! z coordinate of the atomic positions. (ADC) ! subroutine init_orbitals (zlen, bd1, bd2, z, nrz, rsph, lsr) ! ! Calculates and allocates some variables describing the nonlocal ! orbitals ! ! input: ! zlen - the length of the unit cell in the z direction ! bd1, bd2 - two boundaries of the region under interest ! z(nrz) - mesh in the z direction ! rsph - radii of the spheres ! lsr - 1/2/3 if the region is left lead/scat. reg./right lead ! use cond use lsda_mod, only: nspin use noncollin_module, only : noncolin use spin_orb, only: lspinorb use ions_base, only : atm, nat, ityp, ntyp=>nsp, tau use uspp_param, only : upf, nbetam use uspp, only : deeq, deeq_nc, qq, qq_so use atom, only : rgrid implicit none integer :: noins, lnocros, rnocros, nocros, norb, na, nt, ih, ih1,& ioins, ilocros, irocros, orbin, orbfin, ib, lsr, nrz, & m, k, ipol, iorb, iorb1, ind, is, ips integer, allocatable :: orbind(:,:), tblm(:,:), cros(:,:), natih(:,:) real(DP), parameter :: eps=1.d-8 real(DP) :: ledge, redge, ledgel, redgel, ledger, redger, & bd1, bd2, zlen, z(nrz+1), rsph(nbetam, ntyp) real(DP), allocatable :: taunew(:,:), zpseu(:,:,:) complex(DP), allocatable :: zpseu_nc(:,:,:,:) allocate ( orbind(nat,nbetam) ) orbind = -1 !--------------------- ! Calculate number of crossing and inside-lying orbitals ! noins = 0 lnocros = 0 rnocros = 0 do na = 1, nat nt = ityp(na) do ib = 1, upf(nt)%nbeta ledge = tau(3,na)-rsph(ib,nt) ledgel = ledge-zlen ledger = ledge+zlen redge = tau(3,na)+rsph(ib,nt) redgel = redge-zlen redger = redge+zlen if (ledge.le.bd1.and.redge.gt.bd2) & call errore ('init_orbitals','Too big atomic spheres',1) if (ledge.gt.bd1.and.redge.le.bd2) then noins = noins+2*upf(nt)%lll(ib)+1 orbind(na,ib) = 0 elseif(ledge.le.bd1.and.redge.gt.bd1) then lnocros = lnocros+2*upf(nt)%lll(ib)+1 orbind(na,ib) = 1 if(ledger.le.bd2.and.redger.gt.bd2) then rnocros = rnocros+2*upf(nt)%lll(ib)+1 orbind(na,ib) = 2 endif elseif(ledger.le.bd2.and.redger.gt.bd2) then rnocros = rnocros+2*upf(nt)%lll(ib)+1 orbind(na,ib) = 3 elseif(ledge.le.bd2.and.redge.gt.bd2) then rnocros = rnocros+2*upf(nt)%lll(ib)+1 orbind(na,ib) = 4 if(ledgel.le.bd1.and.redgel.gt.bd1) then lnocros = lnocros+2*upf(nt)%lll(ib)+1 orbind(na,ib) = 5 endif elseif(ledgel.le.bd1.and.redgel.gt.bd1) then lnocros = lnocros+2*upf(nt)%lll(ib)+1 orbind(na,ib) = 6 endif enddo enddo norb = noins + lnocros + rnocros nocros = (lnocros + rnocros)/2 !------------------------------------ !----------------------------- ! Formation of some orbital arrays ! IF (norb>0) THEN allocate( taunew(4,norb) ) allocate( tblm(4,norb) ) allocate( natih(2,norb) ) allocate( cros(norb, nrz) ) if (noncolin) then allocate(zpseu_nc(2, norb, norb, nspin)) else allocate( zpseu(2, norb, norb) ) endif ENDIF ilocros = 0 ioins = lnocros irocros = ioins + noins do na = 1, nat nt = ityp(na) ih = 0 do ib = 1, upf(nt)%nbeta do m = 1,2*upf(nt)%lll(ib) + 1 ih = ih+1 if(orbind(na,ib).eq.0) then ioins = ioins+1 natih(1,ioins)=na natih(2,ioins)=ih tblm(1,ioins) = nt tblm(2,ioins) = ib tblm(3,ioins) = upf(nt)%lll(ib) tblm(4,ioins) = m do ipol = 1, 3 taunew(ipol,ioins)=tau(ipol,na) enddo taunew(4,ioins) = rsph(ib,nt) endif if(orbind(na,ib).eq.1.or.orbind(na,ib).eq.2) then ilocros = ilocros + 1 natih(1,ilocros)=na natih(2,ilocros)=ih tblm(1,ilocros) = nt tblm(2,ilocros) = ib tblm(3,ilocros) = upf(nt)%lll(ib) tblm(4,ilocros) = m do ipol = 1, 3 taunew(ipol,ilocros)=tau(ipol,na) enddo taunew(4,ilocros) = rsph(ib,nt) endif if(orbind(na,ib).eq.2.or.orbind(na,ib).eq.3) then irocros = irocros + 1 natih(1,irocros)=na natih(2,irocros)=ih tblm(1,irocros) = nt tblm(2,irocros) = ib tblm(3,irocros) = upf(nt)%lll(ib) tblm(4,irocros) = m do ipol = 1, 2 taunew(ipol,irocros)=tau(ipol,na) enddo taunew(3,irocros) = tau(3,na) + zlen taunew(4,irocros) = rsph(ib,nt) endif if(orbind(na,ib).eq.4.or.orbind(na,ib).eq.5) then irocros = irocros + 1 natih(1,irocros)=na natih(2,irocros)=ih tblm(1,irocros) = nt tblm(2,irocros) = ib tblm(3,irocros) = upf(nt)%lll(ib) tblm(4,irocros) = m do ipol = 1, 3 taunew(ipol,irocros)=tau(ipol,na) enddo taunew(4,irocros) = rsph(ib,nt) endif if(orbind(na,ib).eq.5.or.orbind(na,ib).eq.6) then ilocros = ilocros + 1 natih(1,ilocros)=na natih(2,ilocros)=ih tblm(1,ilocros) = nt tblm(2,ilocros) = ib tblm(3,ilocros) = upf(nt)%lll(ib) tblm(4,ilocros) = m do ipol = 1, 2 taunew(ipol,ilocros)=tau(ipol,na) enddo taunew(3,ilocros) = tau(3,na) - zlen taunew(4,ilocros) = rsph(ib,nt) endif enddo enddo enddo ! ! order orbital in order of increasing taunew ! do iorb=1,lnocros do iorb1=iorb+1,lnocros if (taunew(3,iorb1).lt.taunew(3,iorb)-1.d-8) then do ind=iorb,iorb1-1 call exchange(natih(1,ind),tblm(1,ind),taunew(1,ind), & natih(1,iorb1),tblm(1,iorb1),taunew(1,iorb1) ) enddo endif enddo enddo do iorb=lnocros+1,lnocros+noins do iorb1=iorb+1,lnocros+noins if (taunew(3,iorb1).lt.taunew(3,iorb)-1.d-8) then do ind=iorb,iorb1-1 call exchange(natih(1,ind),tblm(1,ind),taunew(1,ind), & natih(1,iorb1),tblm(1,iorb1),taunew(1,iorb1) ) enddo endif enddo enddo do iorb=lnocros+noins+1,lnocros+noins+rnocros do iorb1=iorb+1,lnocros+noins+rnocros if (taunew(3,iorb1).lt.taunew(3,iorb)-1.d-8) then do ind=iorb,iorb1-1 call exchange(natih(1,ind),tblm(1,ind),taunew(1,ind), & natih(1,iorb1),tblm(1,iorb1),taunew(1,iorb1) ) enddo endif enddo enddo do iorb = 1, norb taunew(3,iorb) = taunew(3,iorb) - bd1 enddo !-------------------------- !------------------------- ! to form the array containing the information does the orbital ! cross the given slab or not. ! do iorb=1, norb ledge = taunew(3,iorb)-taunew(4,iorb) redge = taunew(3,iorb)+taunew(4,iorb) do k=1, nrz if (ledge.gt.z(k+1).or.redge.lt.z(k)) then cros(iorb,k)=0 else cros(iorb,k)=1 endif enddo enddo !---------------------------- !---------------------------- ! To form zpseu ! IF (norb>0) THEN if (noncolin) then zpseu_nc=(0.d0,0.d0) else zpseu = 0.d0 endif ENDIF orbin = 1 orbfin = lnocros+noins do k = 1, 2 do iorb = orbin, orbfin nt = tblm(1,iorb) ib = tblm(2,iorb) if(upf(nt)%tvanp.or.lspinorb) then na = natih(1,iorb) ih = natih(2,iorb) do iorb1 = orbin, orbfin if (na.eq.natih(1,iorb1)) then ih1 = natih(2,iorb1) if (noncolin) then do is=1, nspin if(lspinorb) then zpseu_nc(1,iorb,iorb1,is)=deeq_nc(ih,ih1,na,is) zpseu_nc(2,iorb,iorb1,is)=qq_so(ih,ih1,is,nt) else zpseu_nc(1,iorb,iorb1,is)=deeq_nc(ih,ih1,na,is) zpseu_nc(2,iorb,iorb1,is)=qq(ih,ih1,nt) endif enddo else zpseu(1,iorb,iorb1)=deeq(ih,ih1,na,iofspin) zpseu(2,iorb,iorb1) = qq(ih,ih1,nt) endif endif enddo else do iorb1=orbin,orbfin if (natih(1,iorb)==natih(1,iorb1)) then na=natih(1,iorb1) ih=natih(2,iorb) ih1 = natih(2,iorb1) if (noncolin) then zpseu_nc(1,iorb,iorb1,1)=deeq(ih,ih1,na,1) zpseu_nc(1,iorb,iorb1,4)=deeq(ih,ih1,na,4) else zpseu(1,iorb,iorb1)=deeq(ih,ih1,na,1) end if end if end do endif enddo orbin = lnocros+noins+1 orbfin = norb enddo !-------------------------- !-------------------------- ! Allocation ! if(lsr.eq.1) then norbl = norb nocrosl = nocros noinsl = noins if(ikind.eq.1) then norbr = norb nocrosr = nocros noinsr = noins endif IF (norbl>0) THEN allocate( taunewl(4,norbl) ) allocate( tblml(4,norbl) ) allocate( crosl(norbl, nrzl) ) if (noncolin) then allocate(zpseul_nc(2, norbl, norbl, nspin)) else allocate( zpseul(2, norbl, norbl) ) endif taunewl = taunew tblml = tblm crosl = cros if (noncolin) then zpseul_nc = zpseu_nc else zpseul = zpseu endif do ips=1, ntyp rl(1:rgrid(ips)%mesh,ips) = rgrid(ips)%r(1:rgrid(ips)%mesh) rabl(1:rgrid(ips)%mesh,ips) = rgrid(ips)%rab(1:rgrid(ips)%mesh) betarl(1:rgrid(ips)%mesh,1:upf(ips)%nbeta,ips) = & upf(ips)%beta(1:rgrid(ips)%mesh,1:upf(ips)%nbeta) end do ENDIF norbf = norbl elseif(lsr.eq.2) then norbs = norb noinss = noins IF (norbs>0) THEN allocate( taunews(4,norbs) ) allocate( tblms(4,norbs) ) allocate( cross(norbs, nrzs) ) if (noncolin) then allocate(zpseus_nc(2, norbs, norbs, nspin)) else allocate( zpseus(2, norbs, norbs) ) endif taunews = taunew tblms = tblm cross = cros if (noncolin) then zpseus_nc = zpseu_nc else zpseus = zpseu endif do ips=1, ntyp rs(1:rgrid(ips)%mesh,ips) = rgrid(ips)%r(1:rgrid(ips)%mesh) rabs(1:rgrid(ips)%mesh,ips) = rgrid(ips)%rab(1:rgrid(ips)%mesh) betars(1:rgrid(ips)%mesh,1:upf(ips)%nbeta,ips) = & upf(ips)%beta(1:rgrid(ips)%mesh,1:upf(ips)%nbeta) end do ENDIF norbf = max(norbf,norbs) elseif(lsr.eq.3) then norbr = norb nocrosr = nocros noinsr = noins IF (norbr>0) THEN allocate( taunewr(4,norbr) ) allocate( tblmr(4,norbr) ) allocate( crosr(norbr, nrzr) ) if (noncolin) then allocate(zpseur_nc(2, norbr, norbr, nspin)) else allocate( zpseur(2, norbr, norbr) ) endif taunewr = taunew tblmr = tblm crosr = cros if (noncolin) then zpseur_nc = zpseu_nc else zpseur = zpseu endif do ips=1,ntyp rr(1:rgrid(ips)%mesh,ips) = rgrid(ips)%r(1:rgrid(ips)%mesh) rabr(1:rgrid(ips)%mesh,ips) = rgrid(ips)%rab(1:rgrid(ips)%mesh) betarr(1:rgrid(ips)%mesh,1:upf(ips)%nbeta,ips) = & upf(ips)%beta(1:rgrid(ips)%mesh,1:upf(ips)%nbeta) enddo ENDIF norbf = max(norbf,norbr) endif !--------------------------- !-- if LDA+U call plus_u_setup (natih, lsr) !-- deallocate (orbind) if (norb>0) THEN deallocate (taunew) deallocate (tblm) deallocate (natih) deallocate (cros) if (noncolin) then deallocate (zpseu_nc) else deallocate (zpseu) endif endif return end subroutine init_orbitals subroutine exchange(natih1,tblm1,taunew1,natih2,tblm2,taunew2) use kinds, only : dp implicit none integer :: natih1(2),natih2(2),tblm1(4),tblm2(4) real(DP) ::taunew1(4),taunew2(4), rdum integer :: i, idum do i=1,2 idum=natih1(i) natih1(i)=natih2(i) natih2(i)=idum enddo do i=1,4 idum=tblm1(i) tblm1(i)=tblm2(i) tblm2(i)=idum enddo do i=1,4 rdum=taunew1(i) taunew1(i)=taunew2(i) taunew2(i)=rdum enddo return end subroutine exchange PWCOND/src/poten.f900000644000077300007730000001116712341371504014602 0ustar giannozzgiannozz! ! Copyright (C) 2003 A. Smogunov ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! Generalized to spinor wavefunctions and spin-orbit Oct. 2004 (ADC). ! ! SUBROUTINE poten(vppot,nrz,z) ! ! This subroutine computes the 2D Fourier components of the ! local potential in each slab. ! USE constants, ONLY : tpi USE cell_base, ONLY : at, bg USE scf, only : vltot, v USE noncollin_module, ONLY : noncolin, npol USE cond USE mp, ONLY : mp_bcast USE mp_world, ONLY : world_comm USE io_global, ONLY : ionode_id USE fft_scalar, ONLY : cfft3d USE fft_base, ONLY : grid_gather, dfftp IMPLICIT NONE INTEGER :: & i, j, ij, ijx, k, n, p, il, & ix, jx, kx, nrz, info INTEGER :: iis, jjs, is(4), js(4), ispin, nspin_eff INTEGER, ALLOCATABLE :: ipiv(:) REAL(DP), PARAMETER :: eps = 1.d-8 REAL(DP) :: arg, bet, z(nrz+1), zlen REAL(DP), ALLOCATABLE :: gz(:), allv(:), auxr(:) COMPLEX(DP), PARAMETER :: cim = (0.d0,1.d0) COMPLEX(DP) :: caux, vppot(nrz,nrx*nry,npol,npol) COMPLEX(DP), ALLOCATABLE :: aux(:), amat(:,:), amat0(:,:) COMPLEX(DP), ALLOCATABLE :: vppot0(:,:,:,:) CALL start_clock('poten') ALLOCATE( ipiv( nrz ) ) ALLOCATE( gz( nrz ) ) ALLOCATE( aux( dfftp%nr1x*dfftp%nr2x*dfftp%nr3x ) ) ALLOCATE( auxr( dfftp%nnr ) ) ALLOCATE( amat( nrz, nrz ) ) ALLOCATE( amat0( nrz, nrz ) ) zlen = at(3,3) ! ! Compute the Gz vectors in the z direction ! DO k = 1, nrz il = k-1 IF (il.GT.nrz/2) il = il-nrz gz(k) = il*bg(3,3) ENDDO ! ! set up the matrix for the linear system ! DO n=1,nrz DO p=1,nrz arg=gz(n)*z(p)*tpi bet=gz(n)*(z(p+1)-z(p))*tpi IF (ABS(gz(n)).GT.eps) THEN caux=cim*(CMPLX(COS(bet),-SIN(bet),kind=DP)-(1.d0,0.d0)) & /zlen/gz(n)/tpi ELSE caux=(z(p+1)-z(p))/zlen ENDIF amat0(n,p)=CMPLX(COS(arg),-SIN(arg),kind=DP)*caux ENDDO ENDDO IF (noncolin) THEN nspin_eff=4 ij=0 DO iis=1,2 DO jjs=1,2 ij=ij+1 is(ij)=iis js(ij)=jjs ENDDO ENDDO ELSE nspin_eff=1 is(1)=1 js(1)=1 ENDIF ! ! To form local potential on the real space mesh ! ! #ifdef __MPI allocate ( allv(dfftp%nr1x*dfftp%nr2x*dfftp%nr3x) ) #endif vppot = 0.d0 DO ispin=1,nspin_eff IF (noncolin) THEN IF (ispin==1) THEN auxr(:) = vltot(:)+v%of_r(:,1) ELSE auxr(:) = v%of_r(:,ispin) ENDIF ELSE auxr(:) = vltot(:) + v%of_r(:,iofspin) ENDIF ! ! To collect the potential from different CPUs ! #ifdef __MPI call grid_gather( auxr, allv ) CALL mp_bcast( allv, ionode_id, world_comm ) aux(:) = CMPLX(allv(:), 0.d0,kind=DP) #else aux(:) = CMPLX(auxr(:), 0.d0,kind=DP) #endif ! ! To find FFT of the local potential ! (use serial FFT even in the parallel case) ! CALL cfft3d (aux,dfftp%nr1,dfftp%nr2,dfftp%nr3,dfftp%nr1x,dfftp%nr2x,dfftp%nr3x,-1) DO i = 1, nrx IF(i.GT.nrx/2+1) THEN ix = dfftp%nr1-(nrx-i) ELSE ix = i ENDIF DO j = 1, nry IF(j.GT.nry/2+1) THEN jx = dfftp%nr2-(nry-j) ELSE jx = j ENDIF ij = i+(j-1)*nrx ijx = ix+(jx-1)*dfftp%nr1x DO k = 1, nrz il = k-1 IF (il.GT.nrz/2) il = il-nrz IF(il.LE.dfftp%nr3/2.AND.il.GE.-(dfftp%nr3-1)/2) THEN IF(k.GT.nrz/2+1) THEN kx = dfftp%nr3-(nrz-k) ELSE kx = k ENDIF vppot(k, ij, is(ispin), js(ispin)) = aux(ijx+(kx-1)*dfftp%nr1x*dfftp%nr2x) ENDIF ENDDO ENDDO ENDDO ! ! solve the linear system ! amat=amat0 CALL ZGESV(nrz, nrx*nry, amat, nrz, ipiv, vppot(1,1,is(ispin),js(ispin)),& nrz, info) CALL errore ('poten','info different from zero',ABS(info)) ENDDO IF (noncolin) THEN ALLOCATE( vppot0(nrz, nrx * nry, npol, npol) ) vppot0=vppot vppot(:,:,1,1)=vppot0(:,:,1,1)+vppot0(:,:,2,2) vppot(:,:,1,2)=vppot0(:,:,1,2)-(0.d0,1.d0)*vppot0(:,:,2,1) vppot(:,:,2,1)=vppot0(:,:,1,2)+(0.d0,1.d0)*vppot0(:,:,2,1) vppot(:,:,2,2)=vppot0(:,:,1,1)-vppot0(:,:,2,2) DEALLOCATE( vppot0 ) ENDIF ! do p = 1, nrz ! write(stdout,'(i5,2f12.6)') p, real(vppot(p,1,1,1)), imag(vppot(p,1,1,1)) ! enddo ! stop DEALLOCATE(ipiv) DEALLOCATE(gz) DEALLOCATE(aux) DEALLOCATE(auxr) DEALLOCATE(amat) DEALLOCATE(amat0) #ifdef __MPI deallocate(allv) #endif CALL stop_clock('poten') RETURN END SUBROUTINE poten PWCOND/src/compbs.f900000644000077300007730000003042512341371504014736 0ustar giannozzgiannozz! ! Copyright (C) 2003 A. Smogunov ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! Generalized to spinor wavefunctions and spin-orbit Oct. 2004 (ADC). ! ! subroutine compbs(lleft, nocros, norb, nchan, kval, kfun, & kfund, kint, kcoef, ikk, ien) ! ! Using the basis functions obtained by scatter_forw it computes ! the complex band structure (CBS) of the lead. ! Some variables needed for wave-function matching in transmission ! calculation are constructed and saved. ! USE constants, ONLY : tpi USE noncollin_module, ONLY : noncolin, npol USE spin_orb, ONLY : lspinorb USE lsda_mod, ONLY : nspin USE cond USE cell_base, ONLY : alat, at, omega USE ions_base, ONLY : nat, ityp implicit none integer :: & nocros, & ! number of orbitals crossing the boundary noins, & ! number of interior orbitals norb, & ! total number of orbitals lleft ! 1/0 if it is left/right tip integer :: ik, ikk, i, j, ig, n, iorb, iorb1, & iorb2, aorb, borb, nchan, & ij, is, js, ichan, ien REAL(DP), PARAMETER :: eps=1.d-8 REAL(DP) :: raux, ddot REAL(DP), ALLOCATABLE :: zpseu(:,:,:), zps(:,:) COMPLEX(DP), PARAMETER :: cim=(0.d0,1.d0) COMPLEX(DP) :: x1, & kval(2*(n2d+npol*nocros)), kfun(n2d,2*(n2d+npol*nocros)), & kint(nocros*npol,2*(n2d+npol*nocros)), & kcoef(nocros*npol,2*(n2d+npol*nocros)), & kfund(n2d,2*(n2d+npol*nocros)) COMPLEX(DP), ALLOCATABLE :: amat(:,:), bmat(:,:), vec(:,:), & zpseu_nc(:,:,:,:), zps_nc(:,:), & aux(:,:), veceig(:,:), korb(:,:) COMPLEX(DP), PARAMETER :: one=(1.d0,0.d0), zero=(0.d0,0.d0) call start_clock('compbs') noins = norb-2*nocros IF (norb>0) THEN if(lleft.eq.1) then if (noncolin) then allocate( zpseu_nc(2,norb,norb,nspin) ) zpseu_nc = zpseul_nc else allocate( zpseu(2,norb,norb) ) zpseu = zpseul endif else if (noncolin) then allocate( zpseu_nc(2,norb,norb,nspin) ) zpseu_nc = zpseur_nc else allocate( zpseu(2,norb,norb) ) zpseu = zpseur endif endif if (noncolin) then allocate( zps_nc( norb*npol, norb*npol ) ) else allocate( zps( norb, norb ) ) endif END IF allocate( amat( (2*n2d+npol*norb), (2*n2d+npol*norb) ) ) allocate( bmat( (2*n2d+npol*norb), (2*n2d+npol*norb) ) ) allocate( vec( (2*n2d+npol*norb), 2*(n2d+npol*nocros) ) ) allocate( aux( n2d, 2*n2d+npol*norb)) IF (lorb) allocate( korb(npol*(nocros+noins),2*(n2d+npol*nocros)) ) amat=(0.d0,0.d0) bmat=(0.d0,0.d0) ! ! zps=zpseu-e*qq for US-PP and zps=zpseu for norm-conserv. PP ! do iorb=1, norb do iorb1=1, norb if (noncolin) then ij=0 do is=1,npol do js=1,npol ij=ij+1 zps_nc(npol*(iorb-1)+is, npol*(iorb1-1)+js)= & zpseu_nc(1,iorb,iorb1,ij) if (lspinorb) then zps_nc(npol*(iorb-1)+is,npol*(iorb1-1)+js)= & zps_nc(npol*(iorb-1)+is,npol*(iorb1-1)+js) & -eryd*zpseu_nc(2,iorb,iorb1,ij) else if (is.eq.js) & zps_nc(npol*(iorb-1)+is,npol*(iorb1-1)+js)= & zps_nc(npol*(iorb-1)+is,npol*(iorb1-1)+js) & -eryd*zpseu_nc(2,iorb,iorb1,ij) endif enddo enddo else zps(iorb,iorb1)=zpseu(1,iorb,iorb1)-eryd*zpseu(2,iorb,iorb1) endif enddo enddo ! ! Forming the matrices A and B for generalized eigenvalue problem ! ! 1 ! do n=1, 2*n2d do ig=1, n2d amat(ig, n)=fun1(ig, n) amat(ig+n2d,n)=fund1(ig, n) bmat(ig,n)=fun0(ig, n) bmat(ig+n2d,n)=fund0(ig, n) enddo enddo ! ! 2 ! do iorb=1, norb*npol do ig=1, n2d amat(ig, 2*n2d+iorb)=funl1(ig, iorb) amat(n2d+ig, 2*n2d+iorb)=fundl1(ig, iorb) bmat(ig, 2*n2d+iorb)=funl0(ig, iorb) bmat(n2d+ig, 2*n2d+iorb)=fundl0(ig, iorb) enddo enddo ! ! 3 ! do iorb=1, norb*npol aorb=iorb borb=iorb if (iorb.le.npol*nocros) aorb=iorb+npol*(noins+nocros) if (iorb.gt.npol*nocros) borb=iorb-npol*(noins+nocros) do n=1, 2*n2d do iorb1=1, norb*npol if (noncolin) then amat(2*n2d+iorb,n)=amat(2*n2d+iorb,n)+ & zps_nc(aorb, iorb1)*intw1(iorb1,n) if (borb.gt.0) bmat(2*n2d+iorb,n)= & bmat(2*n2d+iorb,n)-zps_nc(borb,iorb1)*intw1(iorb1,n) else amat(2*n2d+iorb,n)=amat(2*n2d+iorb,n)+ & zps(aorb,iorb1)*intw1(iorb1,n) if (borb.gt.0) bmat(2*n2d+iorb,n)= & bmat(2*n2d+iorb,n)-zps(borb,iorb1)*intw1(iorb1,n) endif enddo enddo enddo ! ! 4 ! do iorb=1, nocros*npol do iorb1=1, norb*npol do iorb2=1, norb*npol if (noncolin) then bmat(2*n2d+iorb,2*n2d+iorb1)=bmat(2*n2d+iorb,2*n2d+iorb1) & -zps_nc(iorb,iorb2)*intw2(iorb2, iorb1) else bmat(2*n2d+iorb,2*n2d+iorb1)=bmat(2*n2d+iorb,2*n2d+iorb1) & -zps(iorb,iorb2)*intw2(iorb2, iorb1) endif enddo bmat(2*n2d+iorb+npol*(noins+nocros),2*n2d+iorb1)= & bmat(2*n2d+iorb,2*n2d+iorb1) enddo bmat(2*n2d+iorb,2*n2d+iorb)= & bmat(2*n2d+iorb,2*n2d+iorb)+(1.d0,0.d0) enddo ! ! 5 ! do iorb=1, norb*npol aorb=iorb if (iorb.le.npol*nocros) aorb=iorb+npol*(noins+nocros) do iorb1=1, norb*npol do iorb2=1, norb*npol if (noncolin) then amat(2*n2d+iorb,2*n2d+iorb1)=amat(2*n2d+iorb,2*n2d+iorb1)+ & zps_nc(aorb,iorb2)*intw2(iorb2, iorb1) else amat(2*n2d+iorb,2*n2d+iorb1)=amat(2*n2d+iorb,2*n2d+iorb1)+ & zps(aorb,iorb2)*intw2(iorb2, iorb1) endif enddo enddo if (aorb.eq.iorb) amat(2*n2d+iorb,2*n2d+iorb)= & amat(2*n2d+iorb,2*n2d+iorb)-(1.d0,0.d0) enddo ! ! To reduce matrices and solve GEP A X = c B X; X = {a_n, a_\alpha} ! call compbs_2(npol*nocros, npol*norb, n2d, 2*(n2d+npol*nocros), & amat, bmat, vec, kval) ! ! To normalize (over XY plane) all the states ! call zgemm('n', 'n', n2d, 2*(n2d+npol*nocros), 2*n2d+npol*norb, & one, amat, 2*n2d+npol*norb, vec, 2*n2d+npol*norb, & zero, kfun, n2d) do ig=1,n2d do ik=1, 2*n2d+npol*norb aux(ig,ik)=amat(n2d+ig,ik) enddo enddo call zgemm('n', 'n', n2d, 2*(n2d+npol*nocros), 2*n2d+npol*norb, & one, aux, n2d, vec, 2*n2d+npol*norb, zero, kfund, n2d) do ik=1, 2*(n2d+npol*nocros) raux=ddot(2*n2d,kfun(1,ik),1,kfun(1,ik),1)*sarea raux=1.d0/sqrt(raux) call dscal(2*(2*n2d+npol*norb),raux,vec(1,ik),1) call dscal(2*n2d,raux,kfun(1,ik),1) call dscal(2*n2d,raux,kfund(1,ik),1) enddo ! ! To find k-vector and the current of Bloch states ! call kbloch (2*(n2d+npol*nocros), kval) call jbloch(2*(n2d+npol*nocros), n2d, norbf, norb, nocros, & kfun, kfund, vec, kval, intw1, intw2, nchan, npol) ! ! To save band structure result ! kfun=(0.d0,0.d0) kfund=(0.d0,0.d0) kint=(0.d0,0.d0) ! ! To account for the case of the right lead ! if (lleft.eq.0) then do i=1, 2*n2d do j=1, 2*n2d+npol*norb amat(i,j)=bmat(i,j) enddo enddo do i=2*n2d+1, 2*n2d+npol*nocros do j=1, 2*n2d+npol*norb amat(i,j)=-bmat(i+npol*(nocros+noins),j) enddo enddo endif ! ! psi_k and psi'_k on the scattering region boundary ! call zgemm('n', 'n', n2d, 2*(n2d+npol*nocros), 2*n2d+npol*norb,& one, amat, 2*n2d+npol*norb, vec, 2*n2d+npol*norb, & zero, kfun, n2d) do ig=1,n2d do ik=1, 2*n2d+npol*norb aux(ig,ik)=amat(n2d+ig,ik) enddo enddo call zgemm('n', 'n', n2d, 2*(n2d+npol*nocros), 2*n2d+npol*norb,& one, aux, n2d, vec, 2*n2d+npol*norb, zero, kfund, n2d) ! ! kint(iorb, ik)=\sum_{iorb1} D_{iorb,iorb1} ! \int_{cell} W_iorb1^* psi_ik ) ! for the orbitals crossing the boundary ! do ik=1, 2*(n2d+npol*nocros) do iorb=1, nocros*npol do j=1, 2*n2d+npol*norb kint(iorb,ik)=kint(iorb,ik)+amat(2*n2d+iorb,j)*vec(j,ik) enddo enddo enddo ! ! a_iorb = kcoef(iorb,ik) = \sum_{iorb1} D_{iorb,iorb1} ! \int_{all space} W_iorb1^* psi_ik ) ! for the orbitals crossing the boundary ! do ik=1, 2*(n2d+npol*nocros) do iorb=1, nocros*npol if (lleft.eq.0) then kcoef(iorb,ik)=vec(2*n2d+iorb,ik) else kcoef(iorb,ik)=vec(2*n2d+npol*(nocros+noins)+iorb,ik) endif enddo enddo ! ! to set up B.S. for the right lead in the case of identical tips ! if(lleft.eq.1.and.ikind.eq.1) then nchanr=nchan call dcopy(2*(n2d+npol*nocros), kval, 1, kvalr, 1) kfunr=(0.d0,0.d0) kfundr=(0.d0,0.d0) kintr=(0.d0,0.d0) do i=1, 2*n2d do j=1, 2*n2d+npol*norb amat(i,j)=bmat(i,j) enddo enddo do i=2*n2d+1, 2*n2d+npol*nocros do j=1, 2*n2d+npol*norb amat(i,j)=-bmat(i+npol*(nocros+noins),j) enddo enddo do ik=1, 2*(n2d+npol*nocros) do ig=1, n2d do j=1, 2*n2d+npol*norb kfunr(ig,ik)= kfunr(ig,ik)+amat(ig,j)*vec(j,ik) kfundr(ig,ik)= kfundr(ig,ik)+amat(n2d+ig,j)*vec(j,ik) enddo enddo enddo do ik=1, 2*(n2d+npol*nocros) do iorb=1, nocros*npol do j=1, 2*n2d+npol*norb kintr(iorb,ik)=kintr(iorb,ik)+amat(2*n2d+iorb,j)*vec(j,ik) enddo enddo enddo do ik=1, 2*(n2d+npol*nocros) do iorb=1, nocros*npol kcoefr(iorb,ik)=vec(2*n2d+iorb,ik) enddo enddo endif !-- ! integrals of Bloch states with boundary orbitals for left/right leads ! if (lorb) then korb = 0.d0 do ik = 1, 2*(n2d+npol*nocros) do iorb = 1, npol*nocros iorb1 = iorb + npol*(nocros+noins) do ig = 1, 2*n2d korb(iorb,ik) = korb(iorb,ik)+ & intw1(iorb1,ig)*vec(ig,ik) enddo do ig = 1, norb*npol korb(iorb,ik) = korb(iorb,ik)+ & intw2(iorb1,ig)*vec(2*n2d+ig,ik) enddo enddo do iorb = 1, npol*nocros x1 = 0.d0 do ig = 1, 2*n2d x1 = x1 + intw1(iorb,ig)*vec(ig,ik) enddo do ig = 1, norb*npol x1 = x1 + intw2(iorb,ig)*vec(2*n2d+ig,ik) enddo korb(iorb,ik) = korb(iorb,ik) + x1* & exp(kval(ik)*(0.d0,1.d0)*tpi) enddo enddo if (ikind.ne.2.or.lleft.ne.0) korbl(:,:) = korb(:,:) if (ikind.ne.2.or.lleft.ne.1) then do ik = 1, 2*(n2d+npol*nocros) x1 = exp(-kval(ik)*(0.d0,1.d0)*tpi) do iorb = 1, npol*nocros korbr(iorb,ik) = korb(iorb,ik) * x1 enddo enddo endif endif !-- !-- ! Computes and writes the propagating Bloch states ! if (lorb.and.ikind.eq.0.and.nchan /= 0) then allocate( veceig(nchan, nchan) ) deallocate( aux ) allocate( aux(4*n2d+npol*(norb+2*nocros),nchan) ) !-- right moving states veceig = 0.d0 aux = 0.d0 do ichan = 1, nchan do ig = 1, 2*n2d + npol*norb aux(ig, ichan) = vec(ig,ichan) enddo enddo CALL scat_states_plot(ikk,ien,norb,nocros,nchan,aux,veceig,.true.) !-- left moving states veceig = 0.d0 aux = 0.d0 do ichan = 1, nchan do ig = 1, 2*n2d + npol*norb aux(ig, ichan) = vec(ig,n2d+npol*nocros+ichan) enddo enddo CALL scat_states_plot(ikk,ien,norb,nocros,nchan,aux,veceig,.false.) deallocate( veceig ) endif !-- deallocate(amat) deallocate(bmat) deallocate(vec) deallocate(aux) IF (norb>0) THEN if (noncolin) then deallocate(zpseu_nc) deallocate(zps_nc) else deallocate(zpseu) deallocate(zps) endif ENDIF if (lorb) deallocate(korb) call stop_clock('compbs') return end subroutine compbs PWCOND/src/transmit.f900000644000077300007730000002764112341371504015322 0ustar giannozzgiannozz! ! Copyright (C) 2003 A. Smogunov ! This file is distributed under the terms of the ! 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 transmit(ik, ien, tk_out, left_to_right) ! ! This subroutine constructs the scattering states ! using the CBS of the left and right tips (saved by compbs) ! and the functions and integrals computed by scatter_forw in ! the scattering region. ! use io_global, ONLY : stdout use cond_files, ONLY : prefixl, prefixs use lsda_mod, only: nspin use noncollin_module, ONLY : noncolin, npol use spin_orb, only : lspinorb use cond implicit none integer, intent(in) :: ik, ien real(DP), intent(out) :: tk_out ! integer :: n, iorb, iorb1, iorb2, iorba, ipol, nt, ir, it, & ig, ntran, ij, is, js, nchan_in, nchan_out, info integer, allocatable :: ipiv(:) real(DP) :: tk, tj, rj, tij, rij, eev real(DP), allocatable :: zps(:,:), eigen(:) complex(DP) :: x1, x2, xi1(2) complex(DP), allocatable :: amat(:,:), vec1(:,:), & tmat(:,:), veceig(:,:), zps_nc(:,:), & vec2(:,:), smat(:,:) LOGICAL :: left_to_right ! if .t./.f. solves the scatt. problem ! for right/left moving states !-- ! Set up the number of incoming and outgoing channels ! if (left_to_right) then nchan_in = nchanl nchan_out = nchanr else nchan_in = nchanr nchan_out = nchanl endif !-- ! electron scattering energy in eV with respect to the Fermi level eev = earr(ien) !-- ! Goes further only if nchan_in, nchan_out <> 0 or ! nchan_in <> 0 and nchan_out = 0 but lorb = .t. ! if (nchan_in*nchan_out.eq.0) then tk = 0.d0 tk_out = tk WRITE( stdout,'(a24, 2f12.7)') 'E-Ef(ev), T = ', & eev, tk if (nchan_in.eq.0.or..not.lorb) return endif !-- if(lorb) then write(stdout,*) if(left_to_right) then write(stdout,*) 'RIGHT MOVING --> scattering states ...' else write(stdout,*) 'LEFT MOVING <-- scattering states ...' endif write(stdout,*) endif ntran=4*n2d+npol*(norbs+nocrosl+nocrosr) allocate( ipiv( ntran ) ) allocate( amat( ntran, ntran ) ) allocate( vec1( ntran, nchan_in ) ) allocate( smat(nchan_in+nchan_out, nchan_in) ) if (nchan_out.ne.0) allocate( tmat( nchan_out, nchan_in ) ) allocate( veceig( nchan_in, nchan_in ) ) allocate( eigen( nchan_in ) ) if (noncolin) then allocate( zps_nc( norbs*npol, norbs*npol ) ) else allocate( zps( norbs, norbs ) ) endif amat=(0.d0,0.d0) ! ! To form zps=zpseu-e*qq ! do iorb=1, norbs do iorb1=1, norbs if (noncolin) then ij=0 do is=1,npol do js=1,npol ij=ij+1 zps_nc(npol*(iorb-1)+is, npol*(iorb1-1)+js)= & zpseus_nc(1,iorb,iorb1,ij) if (lspinorb) then zps_nc(npol*(iorb-1)+is,npol*(iorb1-1)+js)= & zps_nc(npol*(iorb-1)+is,npol*(iorb1-1)+js) & -eryd*zpseus_nc(2,iorb,iorb1,ij) else if (is.eq.js) & zps_nc(npol*(iorb-1)+is,npol*(iorb1-1)+js)= & zps_nc(npol*(iorb-1)+is,npol*(iorb1-1)+js) & -eryd*zpseus_nc(2,iorb,iorb1,ij) endif enddo enddo else zps(iorb,iorb1)=zpseus(1,iorb,iorb1)-eryd*zpseus(2,iorb,iorb1) endif enddo enddo ! ! Compute the part of amat which comes from the matching of ! the wave function on the boundaries ! ! 1) local functions do n=1, n2d do ig=1, n2d amat(ig,n)=fun0(ig,n) amat(ig+n2d,n)=fund0(ig,n) amat(ig+2*n2d,n)=fun1(ig,n) amat(ig+3*n2d,n)=fund1(ig,n) amat(ig,n+n2d)=fun0(ig,n2d+n) amat(ig+n2d,n+n2d)=fund0(ig,n2d+n) amat(ig+2*n2d,n+n2d)=fun1(ig,n2d+n) amat(ig+3*n2d,n+n2d)=fund1(ig,n2d+n) enddo enddo ! 2) nonlocal functions do iorb=1, norbs*npol do ig=1, n2d amat(ig,2*n2d+iorb)=funl0(ig, iorb) amat(ig+n2d,2*n2d+iorb)=fundl0(ig, iorb) amat(ig+2*n2d,2*n2d+iorb)=funl1(ig, iorb) amat(ig+3*n2d,2*n2d+iorb)=fundl1(ig, iorb) enddo enddo ! 4) to add reflection and transmission parts do ig=1, n2d do n=1, n2d+npol*nocrosl amat(ig,2*n2d+npol*norbs+n)=-kfunl(ig,n2d+npol*nocrosl+n) amat(ig+n2d,2*n2d+npol*norbs+n)=-kfundl(ig,n2d+npol*nocrosl+n) enddo do n=1, n2d+npol*nocrosr amat(ig+2*n2d,3*n2d+npol*(norbs+nocrosl)+n)=-kfunr(ig,n) amat(ig+3*n2d,3*n2d+npol*(norbs+nocrosl)+n)=-kfundr(ig,n) enddo enddo ! ! 3) Part coming from the definion of C_alpha ! do iorb=1, norbs*npol do n=1, 2*n2d do iorb1=1, norbs*npol if (noncolin) then amat(4*n2d+iorb,n)=amat(4*n2d+iorb,n)- & zps_nc(iorb,iorb1)*intw1(iorb1,n) else amat(4*n2d+iorb,n)=amat(4*n2d+iorb,n)- & zps(iorb,iorb1)*intw1(iorb1,n) endif enddo enddo do iorb1=1, norbs*npol do iorb2=1, norbs*npol if (noncolin) then amat(4*n2d+iorb,2*n2d+iorb1)=amat(4*n2d+iorb,2*n2d+iorb1)- & zps_nc(iorb,iorb2)*intw2(iorb2, iorb1) else amat(4*n2d+iorb,2*n2d+iorb1)=amat(4*n2d+iorb,2*n2d+iorb1)- & zps(iorb,iorb2)*intw2(iorb2, iorb1) endif enddo enddo amat(4*n2d+iorb,2*n2d+iorb)=amat(4*n2d+iorb,2*n2d+iorb)+(1.d0,0.d0) enddo ! To set up terms depending on kint and kcoef of ! 5) left tip do ig=1, nocrosl*npol do n=1, n2d+nocrosl*npol amat(4*n2d+ig,2*n2d+npol*norbs+n)=-kintl(ig,n2d+npol*nocrosl+n) amat(4*n2d+npol*norbs+ig,2*n2d+npol*norbs+n)= & -kcoefl(ig,n2d+npol*nocrosl+n) enddo enddo ! 6) right tip do ig=1, nocrosr*npol do n=1, n2d+nocrosr*npol amat(4*n2d+npol*(nocrosl+noinss)+ig,3*n2d+npol*(norbs+nocrosl)+n)= & -kintr(ig,n) amat(4*n2d+npol*(norbs+nocrosl)+ig,3*n2d+npol*(norbs+nocrosl)+n)= & -kcoefr(ig,n) enddo enddo ! 7) to match C_alpha for crossing orbitals with the tips ones do ig=1, nocrosl*npol amat(4*n2d+norbs*npol+ig,2*n2d+ig)=(1.d0,0.d0) enddo do ig=1, nocrosr*npol amat(4*n2d+npol*(norbs+nocrosl)+ig,2*n2d+npol*(nocrosl+noinss)+ig)= & (1.d0,0.d0) enddo !-- ! Form the vector of free coefficients ! vec1 = (0.d0,0.d0) if (left_to_right) then do n = 1, nchan_in do ig = 1, n2d vec1(ig,n) = kfunl(ig,n) vec1(n2d+ig,n) = kfundl(ig,n) enddo do ig = 1, nocrosl*npol vec1(4*n2d+ig,n) = kintl(ig,n) vec1(4*n2d+npol*norbs+ig,n) = kcoefl(ig,n) enddo enddo else do n = 1, nchan_in do ig = 1, n2d vec1(2*n2d+ig,n) = kfunr(ig,n2d+npol*nocrosr+n) vec1(3*n2d+ig,n) = kfundr(ig,n2d+npol*nocrosr+n) enddo do ig = 1, nocrosr*npol vec1(4*n2d+npol*(norbs-nocrosr)+ig,n) = kintr(ig,n2d+npol*nocrosr+n) vec1(4*n2d+npol*(norbs+nocrosl)+ig,n) = kcoefr(ig,n2d+npol*nocrosr+n) enddo enddo endif !-- ! ! Solve the system on the coefficiens vec1 of scattering states ! call ZGESV(ntran, nchan_in, amat, ntran, ipiv, vec1, ntran, info) if (info.ne.0) call errore('transmit','problems with the linear system', & abs(info)) !-- ! transmission matrix tmat n --> ig and ! the S-matrix, (r_{ig,n}, t_{ig,n}) ! if (left_to_right) then ir = 2*n2d + npol*norbs it = ir + n2d + npol*nocrosl else it = 2*n2d + npol*norbs ir = it + n2d + npol*nocrosl endif do n = 1, nchan_in do ig = 1, nchan_out tmat(ig,n) = vec1(it+ig,n) enddo enddo do n = 1, nchan_in do ig = 1, nchan_in smat(ig,n) = vec1(ir+ig,n) enddo do ig = 1, nchan_out smat(nchan_in+ig,n) = tmat(ig,n) enddo enddo !-- !-- ! Check for the S matrix unitarity ! if (nchan_out.ne.0) then call sunitary(nchan_in, nchan_out, smat, info) call errore('transmit','S matrix is not unitary',-abs(info)) endif !-- !-- ! transmission and reflection coefficients of each band ! WRITE( stdout,*) 'Band j to band i transmissions and reflections:' WRITE( stdout,'(4x,''j'',9x,''i'',5x,''|T_ij|^2'',4x,''|R_ij|^2'')') WRITE( stdout,*) ij = MIN(nchan_in, nchan_out) do n = 1, nchan_in tj = 0.d0 rj = 0.d0 do ig = 1, ij tij = DBLE(smat(nchan_in+ig,n))**2+AIMAG(smat(nchan_in+ig,n))**2 tj = tj+tij rij = DBLE(smat(ig,n))**2+AIMAG(smat(ig,n))**2 rj = rj+rij WRITE(stdout,'(i5,'' --> '',i5,2f12.5)') n, ig, tij, rij enddo do ig = ij + 1, nchan_out tij = DBLE(smat(nchan_in+ig,n))**2+AIMAG(smat(nchan_in+ig,n))**2 tj = tj+tij WRITE(stdout,'(i5,'' --> '',i5,f12.5)') n, ig, tij enddo do ig = ij + 1, nchan_in rij = DBLE(smat(ig,n))**2+AIMAG(smat(ig,n))**2 rj = rj+rij WRITE(stdout,'(i5,'' --> '',i5,12x,f12.5)') n, ig, rij enddo WRITE(stdout,'(3x,''Total T_j, R_j = '',2f9.5)') tj, rj WRITE(stdout,*) enddo !-- !-------------- ! eigenchannel decomposition ! tk = 0 if (nchan_out.ne.0) then call eigenchnl(nchan_in, nchan_out, tmat, veceig, eigen) !-- calculate and output of T(k) on a general file if (left_to_right) then do n = 1, nchan_in tk = tk + eigen(n) enddo if (nspin.eq.1) then tk = 2.d0*tk WRITE(stdout,'(a24, 2f12.7)') 'E-Ef(ev), T(x2 spins) = ', eev, tk else WRITE(stdout,'(a24, 2f12.7)') 'E-Ef(ev), T = ', eev, tk endif endif !-- if (prefixl.ne.prefixs) then WRITE( stdout,*) 'Eigenchannel decomposition:' do n = 1, nchan_in WRITE( stdout,'(''#'',i5, 2f9.5)') n, eev, eigen(n) do ig = 1, nchan_in tj = DBLE(veceig(ig,n))**2+AIMAG(veceig(ig,n))**2 WRITE( stdout,'(20x, f9.5)') tj enddo enddo endif else veceig(:,:) = 0.d0 do n = 1, nchan_in veceig(n,n) = 1.d0 enddo endif !-------------- ! ! output T(k), to be added to the total T ! tk_out = tk !--------------------------- ! Angular momentum projection of transmission ! if(left_to_right.and.(orbj_in*orbj_fin).gt.0) then nt = orbj_fin - orbj_in + 1 allocate( vec2( ntran, nchanl ) ) x1 = (1.d0,0.d0) x2 = (0.d0,0.d0) call zgemm('n', 'n', ntran, nchanl, nchanl, x1, vec1, ntran, & veceig, nchanl, x2, vec2, ntran) write(stdout,*) 'Nchannel, Norbital, projection' !--------------------------- ! Angular momentum projection of eigenchannels ! do n = 1, nchanl if(eigen(n).gt.1.d-5) then do iorb = orbj_in, orbj_fin do ipol=1, npol iorba=(iorb-1)*npol+ipol xi1(ipol) = 0.d0 do ig = 1, 2*n2d xi1(ipol) = xi1(ipol)+intw1(iorba, ig)*vec2(ig, n) enddo do ig = 1, norbs*npol xi1(ipol) = xi1(ipol)+intw2(iorba, ig)*vec2(2*n2d+ig, n) enddo enddo write(stdout,'(2i5,2f16.12,2x,2f16.12)') n, iorb-orbj_in+1, & (xi1(ipol),ipol=1,npol) enddo endif enddo !------------------------ deallocate(vec2) endif !-- ! Constructs and writes the transmission eigenchannels ! if (lorb) then allocate( vec2(ntran,nchan_in) ) x1 = (1.d0,0.d0) x2 = (0.d0,0.d0) call zgemm('n', 'n', ntran, nchan_in, nchan_in, x1, vec1, ntran, & veceig, nchan_in, x2, vec2, ntran) call scat_states_plot(ik,ien,norbs,nocrosl,nchan_in,vec2,veceig, & left_to_right) deallocate( vec2 ) endif !-- deallocate(ipiv) deallocate(amat) deallocate(smat) if (nchan_out.ne.0) deallocate(tmat) deallocate(eigen) if (noncolin) then deallocate(zps_nc) else deallocate(zps) endif deallocate(vec1) deallocate(veceig) return end subroutine transmit PWCOND/src/plus_u_setup.f900000644000077300007730000002417712341371504016211 0ustar giannozzgiannozzsubroutine plus_u_setup(natih, lsr) ! ! Add additional +U orbitals (if DFT+U) to the full list of projectors ! ! USE kinds, ONLY : DP USE constants, ONLY : rytoev use noncollin_module, ONLY : noncolin USE ldaU, ONLY : lda_plus_U, lda_plus_u_kind, U_projection, & Hubbard_lmax, Hubbard_l, Hubbard_U, Hubbard_alpha, & Hubbard_J0, Hubbard_beta use atom, ONLY : rgrid USE scf, ONLY : rho use radial_grids, ONLY : ndmx USE ions_base, ONLY : nat, ityp, ntyp => nsp, atm USE cell_base, ONLY : alat use uspp_param, only : nhm, upf USE io_global, ONLY : stdout USE cond, ONLY : norbs, nocrosl, noinss, nocrosr, tblms, taunews, & nenergy, earr, nrzs, zs, tran_tot, norbf, nbrx, & cross, zpseus, zpseus_nc, betars, iofspin implicit none integer :: lsr, iorb, iorb1, it, iwfc, iwfc1, mesh, i, ipol, ldim, & norbs_new, nocrosl_new, noinss_new, nocrosr_new, na, & natih(2,norbs), lll, kkbeta integer, allocatable :: ind(:,:), tblms_new(:,:), cross_new(:,:) real(DP), parameter :: epswfc=1.d-4, eps=1.d-8 REAL(DP) :: r1, beta1, beta2, norm, ledge, redge REAL(DP), ALLOCATABLE :: bphi(:,:), rsph(:), taunews_new(:,:), & gi(:), zpseus_new(:,:,:) !-- ! Some checks if (.not.lda_plus_u) return if (lda_plus_u_kind.eq.1) call errore('plus_u_setup','Full LDA+U not yet implemented',1) WRITE( stdout, '(/,/,5x,"Simplified LDA+U calculation (l_max = ",i1, & & ") with parameters (eV):")') Hubbard_lmax WRITE( stdout, '(5x,A)') & "atomic species L U alpha J0 beta" DO it = 1, ntyp IF ( Hubbard_U(it) /= 0.D0 .OR. Hubbard_alpha(it) /= 0.D0 .OR. & Hubbard_J0(it) /= 0.D0 .OR. Hubbard_beta(it) /= 0.D0 ) THEN WRITE( stdout,'(5x,a6,12x,i1,2x,4f9.4)') atm(it), Hubbard_L(it), & Hubbard_U(it)*rytoev, Hubbard_alpha(it)*rytoev, & Hubbard_J0(it)*rytoev, Hubbard_beta(it)*rytoev END IF END DO if (U_projection.eq."pseudo") return if (U_projection.ne."atomic") & call errore('plus_u_setup','+U works only for U_projection=''pseudo'' or ''atomic'' ',1) if (noncolin) call errore('plus_u_setup','+U for noncollinear case not yet implemented',1) if (lsr.ne.2) call errore('plus_u_setup','+U atoms are allowed only in scatt. region',1) !-- allocate ( gi(ndmx) ) allocate ( bphi(nbrx,ntyp) ) allocate ( rsph(ntyp) ) allocate ( ind(2,norbs) ) bphi(:,:) = 0.d0 rsph(:) = 0.d0 ind(:,:) = 0 !-- ! Calculate the total number of orbitals (beta + U WF's) ! noinss_new = noinss norbs_new = norbs iorb = 1 do while (iorb.le.norbs) it = tblms(1,iorb) if (Hubbard_U(it).ne.0.d0) then iorb1 = iorb do while (natih(1,iorb1).eq.natih(1,iorb)) iorb1 = iorb1 + 1 enddo ! ! The last beta for the atom with U is provided with the ! index of the 1st (iorb) and the last (iorb1) beta ! iorb1 = iorb1 - 1 ind(1,iorb1) = iorb ind(2,iorb1) = iorb1 !-- ldim = 2*Hubbard_l(it)+1 noinss_new = noinss_new + ldim norbs_new = norbs_new + ldim iorb = iorb1 endif iorb = iorb + 1 enddo !-- !-- ! Determine the radii of atomic U WF's ! do it = 1, ntyp if (Hubbard_U(it).ne.0.d0) then do iwfc = 1, upf(it)%nwfc if (upf(it)%lchi(iwfc).eq.Hubbard_l(it)) then r1 = 0.d0 do i = 2, rgrid(it)%mesh r1 = max(r1, ABS(upf(it)%chi(i,iwfc)/rgrid(it)%r(i))) enddo i = rgrid(it)%mesh do while (abs(upf(it)%chi(i,iwfc)/rgrid(it)%r(i)).le.epswfc*r1) i = i - 1 enddo rsph(it) = rgrid(it)%r(i) / alat mesh = i endif enddo endif enddo !-- !-- ! Check that all +U orbitals are totally inside the scatt. region i = 0 write(6,*) 'Scatt. region L = ', zs(nrzs+1) do iorb = 1, norbs if (ind(2,iorb).eq.iorb) then it = tblms(1,iorb) beta1 = taunews(3,iorb)-rsph(it) beta2 = taunews(3,iorb)+rsph(it) if (beta1.le.1.d-4.or.beta2.gt.zs(nrzs+1)-1.d-4) i = 1 endif enddo if (i.eq.1) call errore('plus_u_setup','some +U orbitals cross the boundary (not allowed) ...',1) !-- !-- ! Calculate the integrals of betas with U atomic orbitals, ! bphi(i) = \sum_j q_ij ! do it = 1, ntyp if (Hubbard_U(it).ne.0.d0) then mesh = upf(it)%grid%mesh kkbeta = upf(it)%kkbeta do iwfc = 1, upf(it)%nwfc if (upf(it)%lchi(iwfc).eq.Hubbard_l(it)) then do iorb = 1, upf(it)%nbeta if (upf(it)%lll(iorb).eq.Hubbard_l(it)) then gi(1:kkbeta)= upf(it)%beta(1:kkbeta,iorb) * & upf(it)%chi (1:kkbeta,iwfc) call simpson (kkbeta, gi, upf(it)%grid%rab,bphi(iorb,it)) endif enddo endif enddo gi(:) = 0.d0 do iorb = 1, upf(it)%nbeta do iorb1 = 1, upf(it)%nbeta gi(iorb) = gi(iorb) + upf(it)%qqq(iorb,iorb1)*bphi(iorb1,it) enddo enddo bphi(1:upf(it)%nbeta,it) = gi(1:upf(it)%nbeta) endif enddo !-- !-- ! Allocate the arrays with all the orbitals (beta + U WF's) ! allocate( taunews_new(4,norbs_new) ) allocate( tblms_new(4,norbs_new) ) allocate( cross_new(norbs_new, nrzs) ) allocate( zpseus_new(2, norbs_new, norbs_new) ) zpseus_new(:,:,:) = 0.d0 !-- !-- ! Set up new extended arrays (beta + U orbitals) ! ! iorb --> old list ! iorb1 --> new list ! ! old list new list ! ! (1st atom beta ) (1st atom beta ) ! iorb --> (2nd atom beta ) ( +U orbitals ) ! ( ... ) iorb1 --> (2nd atom beta ) ! ( +U orbitals ) ! ( ... ) iorb1 = 0 do iorb = 1, norbs iorb1 = iorb1 + 1 it = tblms(1,iorb) na = natih(1,iorb) !-- ! setting up some beta arrays from old ones (just shifting) do i = 1, 4 taunews_new(i,iorb1) = taunews(i,iorb) enddo do i = 1, 4 tblms_new(i,iorb1) = tblms(i,iorb) enddo do i = 1, nrzs cross_new(iorb1,i) = cross(iorb,i) enddo !-- !-- ! beta-beta block of zpseu (again just shifting) ! do i = 1, norbs if(natih(1,i).eq.na) then zpseus_new(:,i-iorb+iorb1,iorb1) = zpseus(:,i,iorb) endif enddo !-- ! entering into +U orbitals part (if any) if (ind(2,iorb).eq.iorb) then lll = Hubbard_l(it) ldim = 2*lll + 1 !-- ! beta-beta additional block of zpseu ! do iwfc = ind(1,iorb), iorb if (tblms(3,iwfc).eq.lll) then do iwfc1 = ind(1,iorb), iorb if (tblms(3,iwfc1).eq.lll) then r1 = -2.d0*rho%ns(tblms(4,iwfc),tblms(4,iwfc1),iofspin,na) if (tblms(4,iwfc).eq.tblms(4,iwfc1)) r1 = r1 + 1.d0 zpseus_new(1,iwfc-iorb+iorb1,iwfc1-iorb+iorb1) = & zpseus_new(1,iwfc-iorb+iorb1,iwfc1-iorb+iorb1) + & 0.5d0*Hubbard_U(it)*bphi(tblms(2,iwfc),it)*bphi(tblms(2,iwfc1),it)*r1 endif enddo endif enddo !-- !-- ! beta-atomic block of zpseu ! lll = Hubbard_l(it) do iwfc = ind(1,iorb), iorb if (tblms(3,iwfc).eq.lll) then do iwfc1 = 1, ldim r1 = -2.d0*rho%ns(tblms(4,iwfc),iwfc1,iofspin,na) if (tblms(4,iwfc).eq.iwfc1) r1 = r1 + 1.d0 zpseus_new(1,iwfc-iorb+iorb1,iorb1+iwfc1) = & 0.5d0*Hubbard_U(it)*bphi(tblms(2,iwfc),it)*r1 enddo endif enddo !-- !-- ! atomic-beta block of zpseu ! do iwfc1 = 1, ldim do iwfc = ind(1,iorb), iorb zpseus_new(1,iorb1+iwfc1,iwfc-iorb+iorb1) = & zpseus_new(1,iwfc-iorb+iorb1,iorb1+iwfc1) enddo enddo !-- !-- ! atomic-atomic block of zpseu ! do iwfc = 1, ldim do iwfc1 = 1, ldim zpseus_new(1,iorb1+iwfc,iorb1+iwfc1) = & - Hubbard_U(it) * rho%ns(iwfc,iwfc1,iofspin,na) enddo zpseus_new(1,iorb1+iwfc,iorb1+iwfc) = & zpseus_new(1,iorb1+iwfc,iorb1+iwfc) + 0.5d0*Hubbard_U(it) enddo !-- !-- ! setting up some +U orbitals arrays from those of beta ! do iwfc = 1, ldim iorb1 = iorb1 + 1 do i = 1, 3 taunews_new(i,iorb1) = taunews(i,iorb) enddo taunews_new(4,iorb1) = rsph(it) tblms_new(1,iorb1) = tblms(1,iorb) tblms_new(2,iorb1) = tblms(2,iorb) + 1 tblms_new(3,iorb1) = Hubbard_l(it) tblms_new(4,iorb1) = iwfc ledge = taunews(3,iorb) - rsph(it) redge = taunews(3,iorb) + rsph(it) do i = 1, nrzs if (ledge.gt.zs(i+1).or.redge.lt.zs(i)) then cross_new(iorb1,i)=0 else cross_new(iorb1,i)=1 endif enddo enddo !-- endif enddo !-- !-- ! Add the atomic radial WF's with U to the list betars ! do it = 1, ntyp if (Hubbard_U(it).ne.0.d0) then do iwfc = 1, upf(it)%nwfc if (upf(it)%lchi(iwfc).eq.Hubbard_l(it)) then betars(1:rgrid(it)%mesh,upf(it)%nbeta+1,it) = & upf(it)%chi(1:rgrid(it)%mesh,iwfc) endif enddo endif enddo !-- !-- ! Reallocate the orbital arrays with new dimensions and date ! deallocate( taunews ) deallocate( tblms ) deallocate( cross ) deallocate( zpseus ) noinss = noinss_new norbs = norbs_new norbf = norbs allocate( taunews(4,norbs) ) allocate( tblms(4,norbs) ) allocate( cross(norbs, nrzs) ) taunews(:,:) = taunews_new(:,:) tblms(:,:) = tblms_new(:,:) cross(:,:) = cross_new(:,:) allocate( zpseus(2, norbs, norbs) ) zpseus(:,:,:) = zpseus_new(:,:,:) !-- deallocate( gi ) deallocate( bphi ) deallocate( rsph ) deallocate( ind ) deallocate( taunews_new ) deallocate( tblms_new ) deallocate( cross_new ) deallocate( zpseus_new ) return end subroutine plus_u_setup PWCOND/src/eigenchnl.f900000644000077300007730000000225712341371504015411 0ustar giannozzgiannozz! ! Copyright (C) 2003 A. Smogunov ! This file is distributed under the terms of the ! 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 eigenchnl(nchanl, nchanr, tchan, vec, eigen) ! ! It performs the eigenchannel decomposition, diagonalizing ! the matrix amat=T^+T, where T is a transmission matrix ! USE kinds, only : DP implicit none integer :: info integer :: nchanl, & ! number of channels in the left tip nchanr ! ------------ right tip real(DP) :: eigen(nchanl) ! eigenvalues complex(DP) :: & tchan(nchanr, nchanl), & ! T matrix vec(nchanl, nchanl), & ! eigenvectors x1, x2 complex(DP), allocatable :: amat(:,:) allocate( amat( nchanl, nchanl ) ) ! amat=T^+T x1=(1.d0, 0.d0) x2=(0.d0, 0.d0) call zgemm('c', 'n', nchanl, nchanl, nchanr, x1, tchan, nchanr, & tchan, nchanr, x2, amat, nchanl) ! looking for eigenvalues of amat info=-1 call hev_ab(nchanl, amat, nchanl, eigen, vec, 0.d0, 0.d0, info) deallocate(amat) return end subroutine eigenchnl PWCOND/src/bessj.f900000644000077300007730000000675712341371504014574 0ustar giannozzgiannozz! ! Copyright (C) 2003 A. Smogunov ! This file is distributed under the terms of the ! 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 bessj(n,x) ! ! It computes the Bessel functions J(n,x) ! USE kinds, only : DP implicit none integer, parameter :: iacc=40 integer :: n, j, jsum, m real(DP), parameter :: bigno=1.d10, bigni=1.d-10 real(DP) :: x, bessj, bessj0, bessj1, bj, bjm, bjp, & sum, tox, ans if (n.lt.2) then if (n.eq.0) bessj=bessj0(x) if (n.eq.1) bessj=bessj1(x) else if (x.eq.0.d0) then ans=0.d0 elseif (abs(x).gt.1.d0*n) then tox=2.d0/abs(x) bjm=bessj0(abs(x)) bj=bessj1(abs(x)) do j=1, n-1 bjp=j*tox*bj-bjm bjm=bj bj=bjp enddo ans=bj else tox=2.d0/abs(x) m=2*((n+nint(sqrt(1.d0*(iacc*n))))/2) ans=0.d0 jsum=0 sum=0.d0 bjp=0.d0 bj=1.d0 do j=m, 1, -1 bjm=j*tox*bj-bjp bjp=bj bj=bjm if (abs(bj).gt.bigno) then bj=bj*bigni bjp=bjp*bigni ans=ans*bigni sum=sum*bigni endif if (jsum.ne.0) sum=sum+bj jsum=1-jsum if (j.eq.n) ans=bjp enddo sum=2.d0*sum-bj ans=ans/sum endif if (0.d0.gt.x.and.mod(n,2).ne.n) ans=-ans bessj=ans endif return end function bessj !--------------------------------------- function bessj0(x) USE kinds, only : DP IMPLICIT NONE real(DP) :: x, ax, xx, z, y, ans, ans1, ans2, bessj0 if (abs(x).lt.8.d0) then y=x**2 ans1=57568490574.d0+y*(-13362590354.d0+y*(651619640.7d0+ & y*(-11214424.18d0+y*(77392.33017d0+y*(-184.9052456d0))))) ans2=57568490411.d0+y*(1029532985.d0+y*(9494680.718d0+ & y*(59272.64853d0+y*(267.8532712d0+y*1.d0)))) bessj0=ans1/ans2 else ax=abs(x) z=8.d0/ax y=z**2 xx=ax-0.785398164d0 ans1=1.d0+y*(-0.1098628627d-2+y*(0.2734510407d-4+ & y*(-0.2073370639d-5+y*0.2093887211d-6))) ans2=-0.1562499995d-1+y*(0.1430488765d-3+ & y*(-0.6911147651d-5+y*(0.7621095161d-6- & y*0.934945152d-7))) ans=sqrt(0.636619772d0/ax)*(cos(xx)*ans1-z*sin(xx)*ans2) bessj0=ans endif return end function bessj0 !----------------------------------- function bessj1(x) USE kinds, only : DP real(DP) :: x, ax, xx, y, z, ans, ans1, ans2, bessj1 if (abs(x).le.8.d0) then y=x**2 ans1=x*(72362614232.d0+y*(-7895059235.d0+ & y*(242396853.1d0+ & y*(-2972611.439d0+y*(15704.48260d0+ & y*(-30.16036606d0)))))) ans2=144725228442.d0+y*(2300535178.d0+y*(18583304.74d0+ & y*(99447.43394d0+y*(376.9991397d0+y*1.d0)))) bessj1=ans1/ans2 else ax=abs(x) z=8.d0/ax y=z**2 xx=ax-2.356194491d0 ans1=1.d0+y*(0.183105d-2+y*(-0.3516396496d-4+ & y*(0.2457520174d-5+y*(-0.240337019d-6)))) ans2=0.04687499995d0+y*(-0.2002690873d-3+ & y*(0.8449199096d-5+ & y*(-0.88228987d-6+y*0.105787412d-6))) ans=sqrt(0.636619772d0/ax)*(cos(xx)*ans1-z*sin(xx)*ans2) if (x.le.0.d0) ans=-ans bessj1=ans endif return end function bessj1 PWCOND/src/cond_restart.f900000644000077300007730000003421512341371504016143 0ustar giannozzgiannozz! ! 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 cond_restart !---------------------------------------------------------------------------- ! ! ... this module contains methods to read and write data saved by the ! ballistic conductance code pwcond.x to restart smoothly ! USE iotk_module ! USE kinds, ONLY : DP USE xml_io_base, ONLY : create_directory, write_header, attr USE io_files, ONLY : tmp_dir, xmlpun, iunpun, qexml_version, & qexml_version_init USE io_global, ONLY : ionode, ionode_id USE mp_global, ONLY : intra_image_comm USE mp, ONLY : mp_bcast USE cond_files, ONLY : tran_prefix, tk_file ! IMPLICIT NONE ! SAVE ! PRIVATE ! PUBLIC :: cond_writefile, cond_readfile ! INTEGER, PRIVATE :: iunout ! ! variables to describe qexml current version ! and back compatibility ! LOGICAL :: qexml_version_before_1_4_0 = .FALSE. ! ! CONTAINS ! !------------------------------------------------------------------------ SUBROUTINE cond_writefile( what, kcurr, ecurr, tcurr ) !------------------------------------------------------------------------ ! USE global_version, ONLY : version_number USE cond, ONLY : nenergy, earr, nkpts, xyk, wkpt ! IMPLICIT NONE ! CHARACTER(LEN=*), INTENT(IN) :: what INTEGER, INTENT(IN), OPTIONAL :: ecurr, kcurr REAL(DP), INTENT(IN), OPTIONAL :: tcurr ! CHARACTER(LEN=256) :: dirname, filename INTEGER :: ierr CHARACTER(LEN=6), EXTERNAL :: int_to_char ! look for an empty unit for transmission files, ! (while info file goes in iunpun defined in io_files) IF ( ionode ) CALL iotk_free_unit(iunout, ierr) ! CALL mp_bcast(ierr, ionode_id, intra_image_comm) ! CALL errore('cond_writefile ', 'no free units to write ', ierr) ! dirname = TRIM(tmp_dir) // TRIM(tran_prefix) // '.cond_save' ! ! create the main restart directory CALL create_directory(dirname) ! ! open the restart 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=='tran' ) THEN filename = TRIM(dirname) // '/' // tk_file // '_k' // & TRIM(int_to_char(kcurr)) // '_e' // TRIM(int_to_char(ecurr)) CALL iotk_open_write(iunout, FILE=TRIM(filename), & BINARY=.FALSE., IERR=ierr) ELSE CALL errore('cond_writefile','unknown what',1) ENDIF ! END IF ! CALL mp_bcast(ierr, ionode_id, intra_image_comm) ! CALL errore('cond_writefile ', & 'cannot open xml_recover file for writing', ierr ) ! IF ( ionode ) THEN ! ! here we start writing the cond-punch-file IF ( what=='init' ) THEN ! CALL write_header("PWCOND", TRIM(version_number)) ! CALL write_elist(nenergy, earr) ! CALL write_klist(nkpts, xyk, wkpt) ! CALL iotk_close_write(iunpun) ! ELSEIF ( what=='tran' ) THEN ! CALL write_transmission(ecurr, kcurr, tcurr) ! CALL iotk_close_write(iunout) ! ENDIF ! ENDIF RETURN ! END SUBROUTINE cond_writefile ! ! !------------------------------------------------------------------------ SUBROUTINE write_elist( ne, elist ) !------------------------------------------------------------------------ ! INTEGER, INTENT(IN) :: ne REAL(DP), INTENT(IN) :: elist(:) ! ! CALL iotk_write_begin( iunpun, "SCATTERING_ENERGIES" ) ! CALL iotk_write_dat( iunpun, "NUMBER_OF_ENERGIES", ne ) ! CALL iotk_write_attr( attr, "UNITS", "eV", FIRST = .TRUE. ) ! CALL iotk_write_dat( iunpun, "ENERGY_LIST", elist(:), ATTR=attr, COLUMNS=1 ) ! CALL iotk_write_end( iunpun, "SCATTERING_ENERGIES" ) ! END SUBROUTINE write_elist ! !------------------------------------------------------------------------ SUBROUTINE write_klist( nk, klist, wk ) !------------------------------------------------------------------------ ! INTEGER, INTENT(IN) :: nk REAL(DP), INTENT(IN) :: klist(:,:), wk(:) ! INTEGER :: ik ! CALL iotk_write_begin( iunpun, "K-POINTS_MESH" ) ! CALL iotk_write_attr( attr, "UNITS", "2 pi / a", FIRST = .TRUE. ) CALL iotk_write_empty( iunpun, "UNITS_FOR_K-POINTS", attr ) ! CALL iotk_write_dat( iunpun, "NUMBER_OF_K-POINTS", nk ) ! DO ik = 1, nk ! CALL iotk_write_attr( attr, "XY", klist(:,ik), FIRST = .TRUE. ) ! CALL iotk_write_attr( attr, "WEIGHT", wk(ik) ) ! CALL iotk_write_empty( iunpun, "K-POINT" // & & TRIM( iotk_index(ik) ), attr ) ! END DO ! CALL iotk_write_end( iunpun, "K-POINTS_MESH" ) ! END SUBROUTINE write_klist ! !------------------------------------------------------------------------ SUBROUTINE write_transmission( ie, ik, t ) !------------------------------------------------------------------------ ! INTEGER, INTENT(IN) :: ie, ik REAL(DP), INTENT(IN) :: t ! CALL iotk_write_dat( iunout, "PARTIAL_TRANSMISSION", t ) ! END SUBROUTINE write_transmission ! ! !------------------------------------------------------------------------ SUBROUTINE cond_readfile( what, ierr, kcurr, ecurr, tcurr ) !------------------------------------------------------------------------ ! USE cond, ONLY : nenergy, earr, nkpts, xyk, wkpt IMPLICIT NONE ! CHARACTER(LEN=*), INTENT(IN) :: what INTEGER, INTENT(IN), OPTIONAL :: ecurr, kcurr REAL(DP), INTENT(OUT), OPTIONAL :: tcurr INTEGER, INTENT(OUT) :: ierr ! CHARACTER(LEN=256) :: dirname ! ierr = 0 ! dirname = TRIM( tmp_dir ) // TRIM( tran_prefix ) // '.cond_save' ! ! look for an empty unit for transmission files IF (ionode) CALL iotk_free_unit( iunout, ierr ) ! CALL mp_bcast( ierr,ionode_id,intra_image_comm ) ! CALL errore( 'cond_readfile', & 'no free units to read restart file', ierr ) ! SELECT CASE( what ) CASE( 'init' ) ! qexml_version_init = .FALSE. CALL read_header( dirname, ierr ) IF (ierr .NE. 0 ) CALL errore('cond_readfile', & 'error while reading header of info file',ierr) ! CALL read_elist( dirname, nenergy, earr, ierr ) IF (ierr .NE. 0 ) CALL errore('cond_readfile', & 'error while reading energies from info file',ierr) ! CALL read_klist( dirname, nkpts, xyk, wkpt, ierr ) IF (ierr .NE. 0 ) CALL errore('cond_readfile', & 'error while reading k-points from info file',ierr) ! CASE( 'tran' ) ! CALL read_transmission( dirname, kcurr, ecurr, tcurr, ierr ) ! the corresponding file may not be present for all (e,k) ! END SELECT ! RETURN ! END SUBROUTINE cond_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 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.NE.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_elist( dirname, ne, elist, ierr ) !------------------------------------------------------------------------ ! CHARACTER(LEN=*), INTENT(IN) :: dirname INTEGER, INTENT(IN) :: ne REAL(DP), INTENT(IN) :: elist(:) INTEGER, INTENT(OUT) :: ierr ! local INTEGER :: ne_, ie REAL(DP) :: elist_(ne) ! ierr = 0 ! 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.NE.0 ) RETURN ! IF ( ionode ) THEN ! CALL iotk_scan_begin( iunpun, "SCATTERING_ENERGIES" ) ! CALL iotk_scan_dat( iunpun, "NUMBER_OF_ENERGIES", ne_ ) IF ( ne_.NE.ne ) ierr = 1 ENDIF ! CALL mp_bcast( ierr, ionode_id, intra_image_comm ) IF ( ierr .NE. 0 ) RETURN ! IF ( ionode ) THEN CALL iotk_scan_dat( iunpun, "ENERGY_LIST", elist_ ) DO ie=1,ne IF (abs(elist_(ie) - elist(ie)) .GT. 1.d-10) THEN ierr = ie+1 EXIT ENDIF ENDDO ! CALL iotk_scan_end( iunpun, "SCATTERING_ENERGIES" ) ! CALL iotk_close_read( iunpun ) ! ENDIF ! CALL mp_bcast( ierr, ionode_id, intra_image_comm ) ! END SUBROUTINE read_elist ! !------------------------------------------------------------------------ SUBROUTINE read_klist( dirname, nk, klist, wk, ierr ) !------------------------------------------------------------------------ ! CHARACTER(LEN=*), INTENT(IN) :: dirname INTEGER, INTENT(IN) :: nk REAL(DP), INTENT(IN) :: klist(:,:), wk(:) INTEGER, INTENT(OUT) :: ierr ! INTEGER :: nk_, ik REAL(DP) :: kpt_(2), wk_ ! ierr = 0 ! 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 .NE. 0 ) RETURN ! IF ( ionode ) THEN ! CALL iotk_scan_begin( iunpun, "K-POINTS_MESH" ) ! CALL iotk_scan_dat( iunpun, "NUMBER_OF_K-POINTS", nk_ ) ! IF ( nk_ .NE. nk ) ierr = 1 ! ENDIF CALL mp_bcast( ierr, ionode_id, intra_image_comm ) ! IF ( ierr .NE. 0 ) RETURN IF ( ionode ) THEN DO ik = 1, nk ! CALL iotk_scan_empty(iunpun, "K-POINT"//TRIM(iotk_index(ik)), attr) ! CALL iotk_scan_attr( attr, "XY", kpt_ ) IF ( sum(abs(kpt_(:) - klist(:,ik))) .GT. 3.d-10 ) THEN ierr = ik+1 EXIT ENDIF ! CALL iotk_scan_attr( attr, "WEIGHT", wk_ ) ! IF ( abs(wk_ - wk(ik)) .GT. 1.d-10 ) THEN ierr = nk+ik+1 EXIT ENDIF ! END DO ! CALL iotk_scan_end( iunpun, "K-POINTS_MESH" ) ! CALL iotk_close_read( iunpun ) ! ENDIF ! CALL mp_bcast( ierr, ionode_id, intra_image_comm ) ! END SUBROUTINE read_klist ! !------------------------------------------------------------------------ SUBROUTINE read_transmission( dirname, ik, ie, t, ierr ) !------------------------------------------------------------------------ ! CHARACTER(LEN=*), INTENT(IN) :: dirname INTEGER, INTENT(IN) :: ie, ik REAL(DP), INTENT(OUT) :: t INTEGER, INTENT(OUT) :: ierr ! CHARACTER(LEN=256) :: filename CHARACTER(LEN=6), EXTERNAL :: int_to_char ! ierr = 0 ! IF ( ionode ) THEN ! filename = TRIM( dirname ) // '/' // tk_file // '_k' // & TRIM(int_to_char(ik)) // '_e' // TRIM(int_to_char(ie)) CALL iotk_open_read( iunout, FILE = TRIM( filename ), & BINARY = .FALSE., IERR = ierr ) ENDIF ! CALL mp_bcast( ierr, ionode_id, intra_image_comm ) ! IF ( ierr .NE. 0 ) THEN ierr = 1 ! file not found RETURN ENDIF ! IF ( ionode ) THEN ! CALL iotk_scan_dat( iunout, "PARTIAL_TRANSMISSION", t, IERR = ierr ) ! CALL iotk_close_read( iunout ) ! ENDIF ! IF ( ierr .NE. 0 ) ierr = 2 ! file not readable? CALL mp_bcast( ierr, ionode_id, intra_image_comm ) ! END SUBROUTINE read_transmission ! ! ! END MODULE cond_restart PWCOND/src/init_cond.f900000644000077300007730000002206112341371504015416 0ustar giannozzgiannozz! ! Copyright (C) 2003 A. Smogunov ! This file is distributed under the terms of the ! 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_cond (nregion, flag) ! ! This subroutine computes and allocates the z mesh and ! the local potential for the left/right leads or for the ! scattering region ! ! input: ! nregion - number of regions to divide the unit cell ! flag - 'l'/'s'/'r'/'t' if the unit cell containes ! the left lead/scat. reg./right lead/all of them ! USE io_global, ONLY : stdout USE uspp_param, ONLY : upf, nbetam USE atom, ONLY: rgrid USE ions_base, ONLY : atm, nat, ityp, ntyp => nsp, tau USE cell_base, ONLY : at, bg, omega, alat USE ener, ONLY : ef USE wvfct, ONLY : ecutwfc USE fft_base, ONLY : dfftp, dffts USE noncollin_module, ONLY : noncolin, npol USE cond implicit none character(len=1) :: flag integer :: nregion, nrztot, iz, naux, k, mmax, & nt, ib, ir, nrz1, info, na real(DP), parameter :: epsbeta=1.d-4, eps=1.d-8 real(DP) :: zlen, dz1, dz2, bd1, bd2, bd3, bd4, bd5, & bmax real(DP), allocatable :: ztot(:), rsph(:,:), dwid(:), & nrzreg(:) complex(DP), allocatable :: vppottot(:,:,:,:) nrx = dffts%nr1 nry = dffts%nr2 nrztot = dffts%nr3 ! if(nrztot/2*2.eq.nrztot) nrztot = nrztot+1 zlen = at(3,3) dz1 = zlen/nrztot sarea = abs(at(1,1)*at(2,2)-at(2,1)*at(1,2))*alat**2 if (abs(ecut2d).le.eps) ecut2d = ecutwfc allocate ( ztot(nrztot+1) ) allocate ( rsph(nbetam, ntyp) ) allocate ( dwid(5) ) allocate ( nrzreg(4) ) bd1 = 0.d0 bd3 = zlen bd4 = zlen bd5 = zlen if(flag.eq.'l') then bd2 = bdl elseif(flag.eq.'s') then bd2 = bds elseif(flag.eq.'r') then bd2 = bdr elseif(flag.eq.'t') then bd2 = bdl if(nregion.gt.1) then bd3 = bds endif if(nregion.gt.2) then bd4 = bdr endif endif if(bd2.le.1.d-6) bd2 = zlen if(bd3.le.1.d-6) bd3 = zlen if(bd4.le.1.d-6) bd4 = zlen dwid(1) = bd1 dwid(2) = bd2 dwid(3) = bd3 dwid(4) = bd4 dwid(5) = bd5 nrz1 = 0 do iz = 2, 5 naux=(dwid(iz)+dz1*0.5d0)/dz1-nrz1 nrzreg(iz-1) = naux if (naux.gt.0) then dz2=(dwid(iz)-dwid(iz-1))/naux do k=1, naux ztot(nrz1+k)=dwid(iz-1)+(k-1)*dz2 enddo nrz1 = nrz1 + naux endif enddo if(nrz1.ne.nrztot) CALL errore ('in init_cond','wrong nrztot',info) ztot(nrztot+1) = zlen allocate (vppottot(nrztot, nrx*nry, npol, npol)) call poten(vppottot,nrztot,ztot) ! ! to determine radii of nonlocal spheres ! mmax = 0 do nt=1, ntyp do ib=1, upf(nt)%nbeta mmax = max(mmax, upf(nt)%lll(ib)) bmax=0.d0 do ir=2, rgrid(nt)%mesh bmax=max(bmax, upf(nT)%beta(ir,ib)/rgrid(nt)%r(ir)) enddo ir=rgrid(nt)%mesh do while (abs(upf(nt)%beta(ir,ib)/rgrid(nt)%r(ir)).le.epsbeta*bmax) ir=ir-1 enddo rsph(ib,nt)=rgrid(nt)%r(ir)/alat enddo enddo if (mmax.gt.3) call errore ('allocate','for l>3 -orbitals & & the method is not implemented',1) ! ! We set up the radii of US spheres to be the same (to avoid ! the problem with the spheres crossing or not the boundaries) ! do nt=1, ntyp if (upf(nt)%tvanp) then bmax=0.d0 do ib=1, upf(nt)%nbeta bmax=max(bmax, rsph(ib,nt)) enddo do ib=1, upf(nt)%nbeta rsph(ib,nt)=bmax enddo endif enddo ! ! Move all atoms into the unit cell ! do na=1, nat if(tau(3,na).gt.zlen) tau(3,na)=tau(3,na)-zlen if(tau(3,na).le.0) tau(3,na)=tau(3,na)+zlen enddo !---------------- ! Some output write(stdout,*) if(flag.eq.'l') then write(stdout,'(''===== INPUT FILE containing the left lead ====='')') elseif(flag.eq.'s') then write(stdout,'(''===== INPUT FILE containing the scat. region ====='')') elseif(flag.eq.'r') then write(stdout,'(''===== INPUT FILE containing the right lead ====='')') elseif(flag.eq.'t') then write(stdout,'(''===== INPUT FILE containing all the regions ====='')') endif write(stdout,'(/,5x,''GEOMETRY:'')') write (stdout, 100) alat, omega, sarea, zlen, nat, ntyp 100 format (/,5x, & & 'lattice parameter (alat) = ',f12.4,' a.u.',/,5x, & & 'the volume = ',f12.4,' (a.u.)^3',/,5x, & & 'the cross section = ',f12.4,' (a.u.)^2',/,5x, & & 'l of the unit cell = ',f12.4,' (alat)',/,5x, & & 'number of atoms/cell = ',i12,/,5x, & & 'number of atomic types = ',i12,/,5x) write(stdout,'(5x,"crystal axes: (cart. coord. in units of alat)",/,& & 3(15x,"a(",i1,") = (",3f8.4," ) ",/ ) )') & & ( na, (at(nt,na), nt=1,3), na=1,3) write(stdout,'(/,3x,"Cartesian axes")') write(stdout, '(/,5x,"site n. atom ", & & " positions (alat units)")') write(stdout, '(7x,i4,8x,a6," tau(",i3,")=(",3f8.4," )")') & & ( na,atm(ityp(na)),na, & & ( tau(nt,na),nt=1,3),na=1,nat ) write (stdout, 300) dffts%nr1, dffts%nr2, dffts%nr3, dffts%nr1x, dffts%nr2x, dffts%nr3x, & dfftp%nr1, dfftp%nr2, dfftp%nr3, dfftp%nr1x, dfftp%nr2x, dfftp%nr3x 300 format (/,5x, & & 'nr1s = ',i12,/,5x, & & 'nr2s = ',i12,/,5x, & & 'nr3s = ',i12,/,5x, & & 'nr1sx = ',i12,/,5x, & & 'nr2sx = ',i12,/,5x, & & 'nr3sx = ',i12,/,5x, & & 'nr1 = ',i12,/,5x, & & 'nr2 = ',i12,/,5x, & & 'nr3 = ',i12,/,5x, & & 'nr1x = ',i12,/,5x, & & 'nr2x = ',i12,/,5x, & & 'nr3x = ',i12,/,5x) write(stdout,*) '_______________________________' write(stdout,*) ' Radii of nonlocal spheres: ' write(stdout, '(/,5x,"type ibeta ang. mom.", & & " radius (alat units)")') write(stdout, '(7x,a6,3x,i3,7x,i3,14x,f12.4)') & & ( ( atm(nt), ib, upf(nt)%lll(ib), rsph(ib,nt), & & ib=1,upf(nt)%nbeta ), nt=1,ntyp) !----------------------------- if(flag.eq.'l') then nrzl = nrzreg(1) allocate( vppotl(nrzl, nrx * nry, npol, npol) ) allocate( zl(nrzl+1) ) call potz_split(vppottot,ztot,vppotl,zl,nrztot,nrzl,nrx*nry,npol,0) call init_orbitals(zlen,bd1,bd2,zl,nrzl,rsph,1) efl = ef elseif(flag.eq.'s') then nrzs = nrzreg(1) allocate( vppots(nrzs, nrx * nry, npol, npol) ) allocate( zs(nrzs+1) ) call potz_split(vppottot,ztot,vppots,zs,nrztot,nrzs,nrx*nry,npol,0) call init_orbitals(zlen,bd1,bd2,zs,nrzs,rsph,2) efs = ef elseif(flag.eq.'r') then nrzr = nrzreg(1) allocate( vppotr(nrzr, nrx * nry, npol, npol) ) allocate( zr(nrzr+1) ) call potz_split(vppottot,ztot,vppotr,zr,nrztot,nrzr,nrx*nry,npol,0) call init_orbitals(zlen,bd1,bd2,zr,nrzr,rsph,3) efr = ef elseif(flag.eq.'t') then nrzl = nrzreg(1) allocate( vppotl(nrzl, nrx * nry, npol, npol) ) allocate( zl(nrzl+1) ) call potz_split(vppottot,ztot,vppotl,zl,nrztot,nrzl,nrx*nry,npol,0) call init_orbitals(zlen,bd1,bd2,zl,nrzl,rsph,1) if(nregion.gt.1) then nrzs = nrzreg(2) allocate( vppots(nrzs, nrx * nry, npol, npol) ) allocate( zs(nrzs+1) ) call potz_split(vppottot,ztot,vppots,zs,nrztot,nrzs,nrx*nry, & npol,nrzl) call init_orbitals(zlen,bd2,bd3,zs,nrzs,rsph,2) endif if(nregion.gt.2) then nrzr = nrzreg(3) allocate( vppotr(nrzr, nrx * nry, npol, npol) ) allocate( zr(nrzr+1) ) call potz_split(vppottot,ztot,vppotr,zr,nrztot,nrzr,nrx*nry, & npol,nrzl+nrzs) call init_orbitals(zlen,bd3,bd4,zr,nrzr,rsph,3) endif efl = ef efs = ef efr = ef endif deallocate(dwid) deallocate (ztot) deallocate (rsph) deallocate (nrzreg) deallocate (vppottot) return end subroutine init_cond subroutine potz_split(vppottot,ztot,vppot,z,nrztot,nrz,nrxy,npol,iz0) ! ! vppottot and ztot --> vppot and z ! use kinds, only : DP implicit none integer :: nrztot, nrz, nrxy, npol, iz0, iz, ixy, ipol1, ipol2 real(DP) :: ztot(nrztot+1), z(nrz+1), zinit complex(DP) :: vppottot (nrztot, nrxy, npol, npol), & vppot (nrz, nrxy, npol, npol) do iz = 1, nrz do ixy = 1, nrxy do ipol1 = 1, npol do ipol2 = 1, npol vppot(iz,ixy,ipol1,ipol2) = vppottot(iz0+iz,ixy,ipol1,ipol2) enddo enddo enddo enddo zinit = ztot(iz0+1) do iz = 1, nrz+1 z(iz) = ztot(iz0+iz) - zinit enddo return end subroutine potz_split PWCOND/src/init_gper.f900000644000077300007730000000655312341371504015440 0ustar giannozzgiannozz! ! Copyright (C) 2003 A. Smogunov ! This file is distributed under the terms of the ! 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_gper(ik) ! ! - To compute the number of 2D G vectors with |G+k|^2 shell ! do i=1, nrx do j=1, nry nshell(i,j)=0 enddo enddo ngper=1 ngpsh=1 gnorm2(1)=( (xyk(1,ik)*bg(1,1)+xyk(2,ik)*bg(1,2))**2+ & (xyk(1,ik)*bg(2,1)+xyk(2,ik)*bg(2,2))**2 )*tpiba2 nshell(1,1)=1 do i=1, nrx il=i-1 if (il.gt.nrx/2) il=il-nrx do j=1, nry jl=j-1 if (jl.gt.nry/2) jl=jl-nry norm2=(((il+xyk(1,ik))*bg(1,1)+(jl+xyk(2,ik))*bg(1,2))**2+ & ((il+xyk(1,ik))*bg(2,1)+(jl+xyk(2,ik))*bg(2,2))**2)* & tpiba2 if (norm2.le.ecut2d.and.(i*j).ne.1) then ngper=ngper+1 icount=0 do iw=1, ngpsh if (abs(norm2-gnorm2(iw)).gt.eps) then icount=icount+1 else nshell(i,j)=iw endif enddo if (icount.eq.ngpsh) then ngpsh=ngpsh+1 gnorm2(ngpsh)=norm2 nshell(i,j)=ngpsh endif endif enddo enddo ! ! Global variables ! allocate( gper( 2, ngper ) ) if (lorb) allocate( nl_2ds( npol*ngper ) ) if (lorb) allocate( nl_2d( npol*ngper ) ) allocate( ninsh( ngpsh ) ) allocate( gnsh( ngpsh ) ) ! ! construct the g perpendicular vectors ! ! ninsh() is used as a pointer on the (first-1) element ! in each shell ! do i=1, ngpsh ninsh(i)=0 enddo do i=1, nrx do j=1, nry if (nshell(i,j).ne.0) then do k=nshell(i,j)+1, ngpsh ninsh(k)=ninsh(k)+1 enddo endif enddo enddo ! ! To form g ! do i=1, nrx il=i-1 if (il.gt.nrx/2) il=il-nrx do j=1, nry jl=j-1 if (jl.gt.nry/2) jl=jl-nry if (nshell(i,j).ne.0) then ninsh(nshell(i,j))=ninsh(nshell(i,j))+1 igper=ninsh(nshell(i,j)) do ipol=1,2 gper(ipol,igper)=(il+xyk(1,ik))*bg(ipol,1)+ & (jl+xyk(2,ik))*bg(ipol,2) enddo if (lorb) THEN nl_2ds(igper) = i+(j-1)*nrx ig = i iw = j if (il.lt.0) ig = il+1+dfftp%nr1 if (jl.lt.0) iw = jl+1+dfftp%nr2 nl_2d(igper) = ig+(iw-1)*dfftp%nr1 END IF endif enddo enddo ! ! To set up |g| and number of g in each shell ! do i=ngpsh, 2, -1 igper=ninsh(i) gnsh(i)=sqrt(gper(1,igper)**2+gper(2,igper)**2)*tpiba ninsh(i)=ninsh(i)-ninsh(i-1) enddo igper=ninsh(1) gnsh(1)=sqrt(gper(1,igper)**2+gper(2,igper)**2)*tpiba ninsh(1)=igper WRITE( stdout,*) 'ngper, shell number = ', ngper, ngpsh deallocate(gnorm2) deallocate(nshell) return end subroutine init_gper PWCOND/src/kbloch.f900000644000077300007730000000202112341371504014704 0ustar giannozzgiannozz! ! Copyright (C) 2003 A. Smogunov ! This file is distributed under the terms of the ! 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 kbloch(ntot, val) ! ! It obtaines complex k in 1st B.Z. for Bloch states from ! lambda=\exp{ikd}, d is the unit cell length. ! The result is in the units (2\pi/d) ! USE kinds, only : DP use constants, only : tpi implicit none integer :: & ntot, & ! number of Bloch states in real(DP) :: rho, g1, g2, k1, k2 complex(DP) :: & val(ntot) ! complex k values do in=1, ntot g1= DBLE(val(in)) g2=AIMAG(val(in)) rho=DSQRT(g1**2+g2**2) k1=DACOS(g1/rho) k2=-DLOG(rho) if (g2.le.0.d0) k1=tpi-k1 k1=k1/tpi k2=k2/tpi k1=k1-1.d0*INT(k1) if (k1.gt.0.5d0) k1=k1-1.d0 val(in)=CMPLX(k1,k2,kind=DP) ! WRITE( stdout,'(i5, 2f12.7)') in, DBLE(val(in)), AIMAG(val(in)) enddo return end subroutine kbloch PWCOND/src/local.f900000644000077300007730000002703612341371504014551 0ustar giannozzgiannozz! ! Copyright (C) 2003 A. Smogunov ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! Generalized to spinor wavefunctions and spin-orbit Oct. 2004 (ADC). ! ! SUBROUTINE local (ien) ! ! This subroutine computes 2D eigenfunctions and eigenvalues for ! the local potential in each slab and performs 2D reduction of ! the plane wave basis set (local_1). Using this reduced basis ! set it solves again 2D EV problem (local_2). ! USE constants, ONLY : rytoev USE io_global, ONLY : stdout USE noncollin_module, ONLY : npol USE io_files USE cond ! USE mp_pools, ONLY : intra_pool_comm ! IMPLICIT NONE INTEGER :: ien, ig, il, k, kin, kfin REAL(DP) :: edummy COMPLEX(DP), ALLOCATABLE :: psibase(:,:) LOGICAL :: exst ! ! To divide the slabs between CPU ! CALL start_clock('local') ! ! If all the information is already contained in the file it reads it. ! IF (lread_loc) THEN CALL seqopn(4,fil_loc,'unformatted',exst) IF(.NOT.exst) CALL errore ('local','fil_loc not found',1) READ(4) n2d READ(4) nrzpl, nrzps, nrzpr ! Allocate variables depending on n2d CALL allocate_cond READ(4) ((newbg(ig,il), ig=1, ngper*npol), il=1, n2d) READ(4) (((psiperl(ig,il,k),ig=1,n2d),il=1,n2d), & k=1,nrzpl) READ(4) ((zkrl(il,k),il=1,n2d),k=1,nrzpl) if(ikind.gt.0) then READ(4) (((psipers(ig,il,k),ig=1,n2d),il=1,n2d), & k=1,nrzps) READ(4) ((zkrs(il,k),il=1,n2d),k=1,nrzps) endif if(ikind.gt.1) then READ(4) (((psiperr(ig,il,k),ig=1,n2d),il=1,n2d), & k=1,nrzpr) READ(4) ((zkrr(il,k),il=1,n2d),k=1,nrzpr) endif CLOSE(unit=4) RETURN ENDIF allocate( psibase( ngper*npol, ngper*npol ) ) psibase = 0.d0 if(ewind.le.100.d0) then n2d = 0 edummy = earr(ien)/rytoev + efl call local_1(edummy,nrzl,vppotl,n2d,psibase) if(ikind.gt.0) then edummy = earr(ien)/rytoev + efs call local_1(edummy,nrzs,vppots,n2d,psibase) endif if(ikind.eq.2) then edummy = earr(ien)/rytoev + efr call local_1(edummy,nrzr,vppotr,n2d,psibase) endif else n2d = ngper*npol endif ! ! Allocate variables depending on n2d ! nrzps = 0 nrzpr = 0 call divide(intra_pool_comm, nrzl, kin, kfin) nrzpl = kfin - kin + 1 if(ikind.gt.0) then call divide(intra_pool_comm, nrzs, kin, kfin) nrzps = kfin - kin + 1 endif if(ikind.gt.1) then call divide(intra_pool_comm, nrzr, kin, kfin) nrzpr = kfin - kin + 1 endif CALL allocate_cond IF (npol.EQ.2) THEN WRITE( stdout,*) 'ngper, ngper*npol, n2d = ', ngper, ngper*npol, n2d ELSE WRITE( stdout,*) 'ngper, n2d = ', ngper, n2d ENDIF ! ! Construct components of basis vector set on G_per ! if(ewind.le.100.d0) then CALL dcopy(2*ngper*npol*n2d,psibase,1,newbg,1) else newbg = 0.d0 do ig=1, n2d newbg(ig,ig) = 1.d0 enddo endif deallocate( psibase ) call local_2(nrzl,nrzpl,vppotl,psiperl,zkrl) if(ikind.gt.0) call local_2(nrzs,nrzps,vppots,psipers,zkrs) if(ikind.gt.1) call local_2(nrzr,nrzpr,vppotr,psiperr,zkrr) ! ! saving the 2D data on the file if lwrite_loc=.t. ! IF (lwrite_loc) THEN IF(fil_loc.EQ.' ') CALL errore ('local','fil_loc no name',1) CALL seqopn(4,fil_loc,'unformatted',exst) WRITE(4) n2d WRITE(4) nrzpl, nrzps, nrzpr WRITE(4) ((newbg(ig,il), ig=1, ngper*npol), il=1, n2d) WRITE(4) (((psiperl(ig,il,k),ig=1,n2d),il=1,n2d), & k=1,nrzpl) WRITE(4) ((zkrl(il,k),il=1,n2d),k=1,nrzpl) if(ikind.gt.0) then WRITE(4) (((psipers(ig,il,k),ig=1,n2d),il=1,n2d), & k=1,nrzps) WRITE(4) ((zkrs(il,k),il=1,n2d),k=1,nrzps) endif if(ikind.gt.1) then WRITE(4) (((psiperr(ig,il,k),ig=1,n2d),il=1,n2d), & k=1,nrzpr) WRITE(4) ((zkrr(il,k),il=1,n2d),k=1,nrzpr) endif CLOSE(unit=4) ENDIF CALL stop_clock('local') RETURN END SUBROUTINE local !----------------------------------- subroutine local_1 (edummy, nrz, vppot, n2d, psibase) USE kinds, only : DP USE cell_base, ONLY : at, tpiba2 USE noncollin_module, ONLY : npol USE mp_world, ONLY : world_comm, nproc USE mp_pools, ONLY : me_pool, root_pool, intra_pool_comm USE mp, ONLY : mp_barrier, mp_bcast USE io_global, ONLY : ionode, ionode_id USE parallel_include use cond, only : nrx, nry, ngper, gper, ewind, epsproj ! ! IMPLICIT NONE INTEGER :: nrz, n2d INTEGER :: i, il, j, jl, ig, jg, ipol, & idx, number, nprob, nteam, nteamnow, & info, kin, kfin, is, js #ifdef __MPI INTEGER :: status(MPI_STATUS_SIZE) #endif INTEGER, ALLOCATABLE :: fftxy(:,:) REAL(DP) :: edummy REAL(DP), ALLOCATABLE :: el(:), gp(:) complex(DP) :: psibase(ngper*npol,ngper*npol), & vppot(nrz,nrx*nry,npol,npol) COMPLEX(DP), ALLOCATABLE :: amat(:,:), psiprob(:,:) COMPLEX(DP),PARAMETER :: one=(1.d0,0.d0), zero=(0.d0,0.d0) ALLOCATE( gp( 2 ) ) ALLOCATE( el( ngper * npol ) ) ALLOCATE( amat( ngper * npol, ngper * npol ) ) ALLOCATE( psiprob( ngper * npol, ngper * npol ) ) ALLOCATE( fftxy(-nrx:nrx,-nry:nry) ) ! ! To form fftxy correspondence ! fftxy = 0 DO i=1, nrx il=i-1 IF (il.GT.nrx/2) il=il-nrx DO j=1, nry jl=j-1 IF (jl.GT.nry/2) jl=jl-nry fftxy(il,jl)=i+(j-1)*nrx ENDDO ENDDO ! ! Starting k and number of CPU ! kin = 1 kfin = nrz kin = kin + me_pool nteam = nproc nprob=0 ! ! set and solve the eigenvalue equation for each slab ! DO WHILE(kin.LE.kfin) amat=(0.d0,0.d0) DO ig=1, ngper DO jg=ig, ngper DO ipol=1, 2 gp(ipol)=gper(ipol,ig)-gper(ipol,jg) ENDDO idx=number(gp, at, fftxy, nrx, nry) IF (idx.GT.0) THEN DO is=1,npol DO js=1,npol amat(ig+(is-1)*ngper,jg+(js-1)*ngper)=vppot(kin,idx,is,js) amat(jg+(js-1)*ngper,ig+(is-1)*ngper)= & CONJG(amat(ig+(is-1)*ngper,jg+(js-1)*ngper)) ENDDO ENDDO ENDIF ENDDO DO is=1,npol amat(ig+(is-1)*ngper,ig+(is-1)*ngper)= & amat(ig+(is-1)*ngper,ig+(is-1)*ngper)+ & (gper(1,ig)**2 + gper(2,ig)**2)*tpiba2 ENDDO ENDDO CALL hev_ab(ngper*npol, amat, ngper*npol, el, psiprob, & -1.d1, edummy+ewind, nprob) #ifdef __MPI IF ( me_pool.ne.root_pool ) THEN CALL mpi_send(nprob,1,MPI_INTEGER,0,17, & MPI_COMM_WORLD,info ) CALL errore ('n2d reduction','info<>0 in send',info) CALL mpi_send(psiprob,2*ngper*npol*ngper*npol,MPI_DOUBLE_PRECISION,0,18,& MPI_COMM_WORLD,info ) CALL errore ('n2d reduction','info<>0 in send',info) ELSE CALL gramsh(ngper*npol,nprob,1,nprob, & psibase,psiprob,n2d,epsproj) nteamnow=kfin-kin+1 IF(nteamnow.GT.nteam) nteamnow=nteam DO ig=1, nteamnow-1 CALL mpi_recv(nprob,1,MPI_INTEGER, & ig,17,MPI_COMM_WORLD,status,info ) CALL errore ('n2d reduction','info<>0 in recv',info) CALL mpi_recv(psiprob,2*ngper*npol*ngper*npol,MPI_DOUBLE_PRECISION, & ig,18,MPI_COMM_WORLD,status,info ) CALL errore ('n2d reduction','info<>0 in recv',info) CALL gramsh(ngper*npol,nprob,1,nprob, & psibase,psiprob,n2d,epsproj) ENDDO ENDIF #else CALL gramsh(ngper*npol,nprob,1,nprob,psibase,psiprob,n2d,epsproj) #endif kin=kin+nteam ENDDO #ifdef __MPI CALL mp_barrier(world_comm) CALL mp_bcast(n2d,ionode_id, world_comm) CALL mp_bcast(psibase,ionode_id, world_comm) #endif deallocate( gp ) deallocate( el ) deallocate( amat ) deallocate( psiprob ) deallocate( fftxy ) return end subroutine local_1 subroutine local_2(nrz, nrzp, vppot, psiper, zkr) USE kinds, only : DP USE cell_base, ONLY : at, tpiba2 USE mp, ONLY : mp_barrier USE noncollin_module, ONLY : npol use cond, only : nrx, nry, ngper, n2d, gper, newbg ! USE mp_pools, ONLY : intra_pool_comm USE mp_world, ONLY : world_comm ! IMPLICIT NONE INTEGER :: nrz, nrzp INTEGER :: i, il, j, jl, ig, jg, ipol, k, kp, & info, idx, number, kin, kfin, is, js INTEGER, ALLOCATABLE :: fftxy(:,:) REAL(DP) :: zkr(n2d,nrzp) REAL(DP), ALLOCATABLE :: gp(:) complex(DP) :: psiper(n2d,n2d,nrzp), & vppot(nrz,nrx*nry,npol,npol), aij, zdotc COMPLEX(DP), ALLOCATABLE :: amat(:,:), amat1(:,:), ymat(:,:) COMPLEX(DP),PARAMETER :: one=(1.d0,0.d0), zero=(0.d0,0.d0) allocate( gp( 2 ) ) allocate( fftxy(-nrx:nrx, -nry:nry) ) ALLOCATE( amat( ngper * npol, ngper * npol ) ) ALLOCATE( amat1( n2d, n2d ) ) ALLOCATE( ymat( ngper*npol, n2d ) ) ! ! To form fftxy correspondence ! fftxy(:,:) = 0 do i = 1, nrx il = i-1 if (il.gt.nrx/2) il=il-nrx do j = 1, nry jl = j-1 if (jl.gt.nry/2) jl = jl-nry fftxy(il,jl) = i+(j-1)*nrx enddo enddo call divide(intra_pool_comm, nrz, kin, kfin) ! for reduced basis set H'_{ab}=e*^i_aH_{ij}e^j_b do k = kin, kfin kp = k - kin + 1 ymat=(0.d0,0.d0) ! ! First compute y_{ib}=H_{ij}e_{jb} ! DO ig=1, ngper DO jg=1, ngper DO ipol=1, 2 gp(ipol) = gper(ipol,ig) - gper(ipol,jg) ENDDO idx=number(gp, at, fftxy, nrx, nry) DO is=1,npol DO js=1,npol IF (idx.GT.0) THEN aij=vppot(k,idx,is,js) ELSE aij=(0.d0,0.d0) ENDIF IF ((ig.EQ.jg).AND.(is.EQ.js)) & aij=aij+(gper(1,ig)**2+ & gper(2,ig)**2)*tpiba2 amat(ig+(is-1)*ngper,jg+(js-1)*ngper)= aij ENDDO ENDDO ENDDO ENDDO CALL zgemm('n','n',ngper*npol,n2d,ngper*npol,one,amat,ngper*npol, & newbg,ngper*npol,zero,ymat,ngper*npol) ! ! and construct H'_{ab}= ! DO il=1, n2d DO jl=il, n2d amat1(il,jl)=zdotc(ngper*npol,newbg(1,il),1,ymat(1,jl),1) amat1(jl,il)=CONJG(amat1(il,jl)) ENDDO ENDDO ! ! Solving the eigenvalue problem and construction zk ! info=-1 CALL hev_ab(n2d, amat1, n2d, zkr(1,kp), & psiper(1,1,kp), 0.d0, 0.d0, info) ENDDO #ifdef __MPI CALL mp_barrier(world_comm) #endif deallocate(amat) deallocate(amat1) deallocate(ymat) deallocate(gp) deallocate(fftxy) return end subroutine local_2 FUNCTION number(gp, at, fftxy, nrx, nry) ! ! This function receives as input the coordinates of 2D g vector ! and write on output its fft position. ! USE kinds, ONLY: DP IMPLICIT NONE INTEGER :: nrx, nry, fftxy(-nrx:nrx, -nry:nry), & number, n1, n2 REAL(DP) :: gp(2), at(3,3), x1, x2 x1=gp(1)*at(1,1)+gp(2)*at(2,1) x2=gp(1)*at(1,2)+gp(2)*at(2,2) n1=NINT(x1) n2=NINT(x2) IF (n1.LE.nrx/2.AND.n1.GE.-(nrx-1)/2.AND. & n2.LE.nry/2.AND.n2.GE.-(nry-1)/2) THEN number=fftxy(n1,n2) ELSE ! ! The g vector is not inside the 2D mesh ! number=-1 ENDIF RETURN END FUNCTION number PWCOND/src/openfil_cond.f900000644000077300007730000000343312341371504016111 0ustar giannozzgiannozz! ! 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 openfil_cond() !---------------------------------------------------------------------------- ! ! ... This routine opens some files needed by pwcond, ! USE kinds, ONLY : DP USE io_global, ONLY : stdout USE wvfct, ONLY : nbnd, npwx USE io_files, ONLY : prefix, iunpun, iunsat, iunwfc, iunigk, & nwordwfc, nwordatwfc, iunefield, & iunefieldm, iunefieldp USE noncollin_module, ONLY : npol USE mp_global, ONLY : kunit USE buffers, ONLY : open_buffer USE control_flags, ONLY : io_level ! IMPLICIT NONE ! LOGICAL :: exst ! ! ... nwordwfc is the record length (IN COMPLEX WORDS) ! ... for the direct-access file containing wavefunctions ! ... io_level > 0 : open a file; io_level <= 0 : open a buffer ! nwordwfc = nbnd*npwx*npol CALL open_buffer( iunwfc, 'wfc', nwordwfc, io_level, exst ) ! RETURN ! END SUBROUTINE openfil_cond !---------------------------------------------------------------------------- SUBROUTINE closefil_cond() !---------------------------------------------------------------------------- ! ! ... This routine close the files opened by pwcond ! USE kinds, ONLY : DP USE io_files, ONLY : iunwfc USE buffers, ONLY : close_buffer ! IMPLICIT NONE ! CALL close_buffer( iunwfc, 'keep' ) ! RETURN ! END SUBROUTINE closefil_cond PWCOND/src/do_cond.f900000644000077300007730000004330612341371504015062 0ustar giannozzgiannozz! ! Copyright (C) 2003-2009 A. Smogunov ! This file is distributed under the terms of the ! 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 do_cond(done) ! ! This is the main driver of the pwcond.x program. ! It calculates the complex band structure, solves the ! scattering problem and calculates the transmission coefficient. ! USE constants, ONLY : rytoev USE ions_base, ONLY : nat, ityp, ntyp => nsp, tau, atm USE cell_base, ONLY : at, bg, tpiba USE klist, ONLY : npk, xk, two_fermi_energies USE ldaU, ONLY : lda_plus_U, lda_plus_u_kind, U_projection, & Hubbard_lmax, Hubbard_l, Hubbard_U, Hubbard_alpha, & Hubbard_J0, Hubbard_beta USE spin_orb, ONLY : lspinorb, domag USE uspp, ONLY : okvan USE gvect, ONLY : ecutrho USE wvfct, ONLY : ecutwfc USE symm_base, ONLY: nsym, s, t_rev, time_reversal USE cond USE io_files, ONLY: outdir, tmp_dir, prefix !!! RECOVER USE cond_restart USE input_parameters, ONLY: max_seconds USE check_stop, ONLY: check_stop_init, check_stop_now !!! USE noncollin_module, ONLY : noncolin, i_cons USE io_global, ONLY : stdout, ionode, ionode_id USE mp_global, ONLY : mp_startup, npool USE mp_world, ONLY : world_comm, nproc USE paw_onecenter, ONLY : PAW_potential USE paw_variables, ONLY : okpaw, ddd_PAW USE mp USE environment, ONLY : environment_start IMPLICIT NONE ! CHARACTER(LEN=256), EXTERNAL :: trimcheck ! LOGICAL, INTENT(OUT) :: done ! REAL(DP) :: wtot, tk INTEGER :: ik, ien, ipol, ios, nt INTEGER :: loop1, loop2, loop1_in, loop1_fin, loop2_in, loop2_fin LOGICAL :: lso_l, lso_s, lso_r, skip_equivalence = .FALSE. REAL(DP) :: ecutwfc_l, ecutwfc_s, ecutwfc_r REAL(DP) :: ecutrho_l, ecutrho_s, ecutrho_r !!! RECOVER LOGICAL :: tran_save !!! NAMELIST /inputcond/ outdir, prefixt, prefixl, prefixs, prefixr, & band_file, tran_file, save_file, fil_loc, & lwrite_loc, lread_loc, lwrite_cond, lread_cond, & tran_prefix, recover, max_seconds, loop_ek, & orbj_in,orbj_fin,ikind,iofspin,llocal, & bdl, bds, bdr, nz1, energy0, denergy, ecut2d, & start_e, last_e, start_k, last_k, & ewind, epsproj, delgep, cutplot, & tk_plot, lorb, lorb3d, lcharge ! ! initialise environment ! #ifdef __MPI CALL mp_startup ( ) #endif CALL environment_start ( 'PWCOND' ) CALL start_clock('init') ! ! set default values for variables in namelist ! CALL get_env( 'ESPRESSO_TMPDIR', outdir ) IF ( TRIM( outdir ) == ' ' ) outdir = './' prefixt = ' ' prefixl = ' ' prefixs = ' ' prefixr = ' ' band_file = ' ' tran_file = ' ' save_file = ' ' fil_loc = ' ' loop_ek = .FALSE. lwrite_loc = .FALSE. lread_loc = .FALSE. lwrite_cond = .FALSE. lread_cond = .FALSE. !!! RECOVER tran_prefix = ' ' recover = .FALSE. !!! orbj_in = 0 orbj_fin = 0 iofspin = 1 ikind = 0 bdl = 0.d0 bds = 0.d0 bdr = 0.d0 nz1 = 11 energy0 = 0.d0 denergy = 0.d0 ecut2d = 0.d0 start_e = 0 last_e = 0 start_k = 0 last_k = 0 ewind = 1.d0 llocal = .FALSE. epsproj = 1.d-3 delgep = 5.d-10 cutplot = 2.d0 tk_plot = 0 lorb=.FALSE. lorb3d=.FALSE. lcharge=.FALSE. IF ( ionode ) THEN ! CALL input_from_file ( ) ! ! reading the namelist inputcond ! READ (5, inputcond, err=200, iostat=ios ) 200 CALL errore ('do_cond','reading inputcond namelist',ABS(ios)) tmp_dir=trimcheck (outdir) ! ! Reading 2D k-point READ(5, *, err=250, iostat=ios ) nkpts 250 CALL errore ('do_cond','reading number of kpoints',ABS(ios)) IF (nkpts>0) THEN ALLOCATE( xyk(2,nkpts) ) ALLOCATE( wkpt(nkpts) ) wtot = 0.d0 DO ik = 1, nkpts READ(5, *, err=300, iostat=ios) xyk(1,ik), xyk(2,ik), wkpt(ik) wtot = wtot + wkpt(ik) ENDDO DO ik = 1, nkpts wkpt(ik) = wkpt(ik)/wtot ENDDO 300 CALL errore ('do_cond','2D k-point',ABS(ios)) ELSE ALLOCATE( xyk(2,npk) ) ALLOCATE( wkpt(npk) ) READ(5, *, err=350, iostat=ios) nk1ts, nk2ts, k1ts, k2ts 350 CALL errore ('do_cond','2D k-point size or shift',ABS(ios)) ENDIF ! ! To form the array of energies for calculation ! READ(5, *, err=400, iostat=ios ) nenergy ALLOCATE( earr(nenergy) ) ALLOCATE( tran_tot(nenergy) ) IF(ABS(denergy).LE.1.d-8) THEN ! the list of energies is read DO ien = 1, nenergy READ(5, *, err=400, iostat=ios) earr(ien) tran_tot(ien) = 0.d0 ENDDO ELSE ! the array of energies is automatically formed DO ien = 1, nenergy earr(ien) = energy0 + (ien-1)*denergy tran_tot(ien) = 0.d0 ENDDO ENDIF IF (start_e .GT. 0) THEN IF (start_e .GT. last_e .OR. start_e .GT. nenergy) & CALL errore('do_cond','wrong value of start_e',1) IF (last_e .GT. nenergy) last_e = nenergy ELSE start_e = 1 last_e = nenergy ENDIF 400 CALL errore ('do_cond','reading energy list',ABS(ios)) ! END IF #ifdef __MPI IF (npool > 1) CALL errore('pwcond','pools not implemented',npool) ik = IAND ( nproc, nproc-1 ) IF ( nproc /= 1 .AND. ik /= 0 ) & CALL errore('pwcond','you should use 2^N number of CPUs',1) #endif !-- Some check and initialization for plotting the scattering states IF ( lorb .AND. ikind == 2 ) & CALL errore('do_cond','lorb not working with ikind = 2',1) IF (lorb3d) lorb = .TRUE. IF (lcharge) lorb = .TRUE. !-- ! ! ... Broadcast variables ! CALL mp_bcast( tmp_dir, ionode_id, world_comm ) CALL mp_bcast( prefixt, ionode_id, world_comm ) CALL mp_bcast( prefixl, ionode_id, world_comm ) CALL mp_bcast( prefixs, ionode_id, world_comm ) CALL mp_bcast( prefixr, ionode_id, world_comm ) CALL mp_bcast( band_file, ionode_id, world_comm ) CALL mp_bcast( tran_file, ionode_id, world_comm ) CALL mp_bcast( fil_loc, ionode_id, world_comm ) CALL mp_bcast( save_file, ionode_id, world_comm ) CALL mp_bcast( loop_ek, ionode_id, world_comm ) CALL mp_bcast( lwrite_loc, ionode_id, world_comm ) CALL mp_bcast( lread_loc, ionode_id, world_comm ) CALL mp_bcast( lwrite_cond, ionode_id, world_comm ) CALL mp_bcast( lread_cond, ionode_id, world_comm ) !!! RECOVER CALL mp_bcast( tran_prefix, ionode_id, world_comm ) CALL mp_bcast( max_seconds, ionode_id, world_comm ) CALL mp_bcast( recover, ionode_id, world_comm ) !!! CALL mp_bcast( ikind, ionode_id, world_comm ) CALL mp_bcast( iofspin, ionode_id, world_comm ) CALL mp_bcast( orbj_in, ionode_id, world_comm ) CALL mp_bcast( orbj_fin, ionode_id, world_comm ) CALL mp_bcast( llocal, ionode_id, world_comm ) CALL mp_bcast( tk_plot, ionode_id, world_comm ) CALL mp_bcast( lorb, ionode_id, world_comm ) CALL mp_bcast( lorb3d, ionode_id, world_comm ) CALL mp_bcast( lcharge, ionode_id, world_comm ) CALL mp_bcast( bdl, ionode_id, world_comm ) CALL mp_bcast( bds, ionode_id, world_comm ) CALL mp_bcast( bdr, ionode_id, world_comm ) CALL mp_bcast( nz1, ionode_id, world_comm ) CALL mp_bcast( energy0, ionode_id, world_comm ) CALL mp_bcast( denergy, ionode_id, world_comm ) CALL mp_bcast( ecut2d, ionode_id, world_comm ) CALL mp_bcast( start_e, ionode_id, world_comm ) CALL mp_bcast( last_e, ionode_id, world_comm ) CALL mp_bcast( ewind, ionode_id, world_comm ) CALL mp_bcast( epsproj, ionode_id, world_comm ) CALL mp_bcast( delgep, ionode_id, world_comm ) CALL mp_bcast( cutplot, ionode_id, world_comm ) CALL mp_bcast( nkpts, ionode_id, world_comm ) CALL mp_bcast( nenergy, ionode_id, world_comm ) CALL mp_bcast( nk1ts, ionode_id, world_comm ) CALL mp_bcast( nk2ts, ionode_id, world_comm ) CALL mp_bcast( k1ts, ionode_id, world_comm ) CALL mp_bcast( k2ts, ionode_id, world_comm ) IF ( .NOT. ionode ) THEN IF (nkpts>0) THEN ALLOCATE( xyk(2,nkpts) ) ALLOCATE( wkpt(nkpts) ) ELSE ALLOCATE( xyk(2,npk) ) ALLOCATE( wkpt(npk) ) ENDIF ALLOCATE( earr(nenergy) ) ALLOCATE( tran_tot(nenergy) ) ENDIF IF (nkpts>0) THEN CALL mp_bcast( xyk, ionode_id, world_comm ) CALL mp_bcast( wkpt, ionode_id, world_comm ) ENDIF CALL mp_bcast( earr, ionode_id, world_comm ) CALL mp_bcast( tran_tot, ionode_id, world_comm ) ! ! Now allocate space for pwscf variables, read and check them. ! IF (lread_cond) THEN call save_cond (.false.,1,efl,nrzl,nocrosl,noinsl, & norbl,rl,rabl,betarl) if(ikind.eq.1) then call save_cond (.false.,2,efs,nrzs,ik, & noinss,norbs,rs,rabs,betars) norbr = norbl nocrosr = nocrosl noinsr = noinsl endif if(ikind.eq.2) then call save_cond (.false.,2,efs,nrzs,ik, & noinss,norbs,rs,rabs,betars) call save_cond (.false.,3,efr,nrzr,nocrosr,& noinsr,norbr,rr,rabr,betarr) endif ELSE lso_l=.false. lso_s=.false. lso_r=.false. ecutwfc_l=0.0_DP ecutwfc_s=0.0_DP ecutwfc_r=0.0_DP ecutrho_l=0.0_DP ecutrho_s=0.0_DP ecutrho_r=0.0_DP IF (prefixt.ne.' ') then prefix = prefixt call read_file IF (ikind.eq.0) then CALL init_cond(1,'t') ELSEIF (ikind.eq.1) then CALL init_cond(2,'t') ELSEIF (ikind.eq.2) then CALL init_cond(3,'t') ENDIF CALL clean_pw(.true.) ENDIF IF (prefixl.ne.' ') then prefix = prefixl call read_file lso_l=lspinorb ecutwfc_l=ecutwfc ecutrho_l=ecutrho CALL init_cond(1,'l') ENDIF IF (prefixr.ne.' ') then CALL clean_pw(.true.) prefix = prefixr call read_file lso_r=lspinorb ecutwfc_r=ecutwfc ecutrho_r=ecutrho CALL init_cond(1,'r') ENDIF IF (prefixs.ne.' ') then call clean_pw(.true.) prefix = prefixs call read_file lso_s=lspinorb ecutwfc_s=ecutwfc ecutrho_s=ecutrho CALL init_cond(1,'s') ENDIF IF (two_fermi_energies.or.i_cons /= 0) & CALL errore('pwcond',& 'The pwcond code with constrained magnetization is not yet available',1) IF (ikind==1.and.(lso_l.neqv.lso_s)) & CALL errore('pwcond',& 'Spin-orbit flag in left lead and scattering region do not match',1) IF (ikind==2.and.((lso_l.neqv.lso_s).or.(lso_r.neqv.lso_s))) & CALL errore('pwcond',& 'Spin-orbit flag in left, right lead and scattering region do not match',1) IF (ikind>0.and.((ecutwfc_l.ne.ecutwfc_s).or.(ecutrho_l.ne.ecutrho_s))) & CALL errore('do_cond',& 'different cut-offs on left lead and scattering region',1) IF ((ecutwfc_r>0.0_DP)) THEN IF ((ecutwfc_r.ne.ecutwfc_s).or.(ecutrho_r.ne.ecutrho_s)) & CALL errore('do_cond',& 'different cut-offs on right lead and scattering region',1) ENDIF ENDIF IF (lwrite_cond) then call save_cond (.true.,1,efl,nrzl,nocrosl,noinsl, & norbl,rl,rabl,betarl) if(ikind.gt.0) call save_cond (.true.,2,efs,nrzs,-1, & noinss,norbs,rs,rabs,betars) if(ikind.gt.1) call save_cond (.true.,3,efr,nrzr,nocrosr,& noinsr,norbr,rr,rabr,betarr) write(stdout,*) 'information needed for PWCOND has been written in file' CALL stop_clock('init') CALL stop_clock('PWCOND') CALL print_clock_pwcond() return endif IF (nkpts==0) THEN time_reversal = .NOT. (noncolin .AND. domag) IF (ionode) THEN CALL kpoint_grid( nsym, time_reversal, skip_equivalence, s, t_rev, bg, & npk, k1ts, k2ts, 0, nk1ts, nk2ts, 1, nkpts, xk, wkpt ) call cryst_to_cart(nkpts,xk,at,-1) DO ik=1,nkpts xyk(1,ik)=xk(1,ik) xyk(2,ik)=xk(2,ik) ENDDO ENDIF CALL mp_bcast( nkpts, ionode_id, world_comm ) CALL mp_bcast( xyk, ionode_id, world_comm ) CALL mp_bcast( wkpt, ionode_id, world_comm ) ELSE tk_plot = 0 ENDIF if (tk_plot.lt.0) CALL errore('do_cond','tk_plot should be > 0',1) If (tk_plot.gt.0) loop_ek = .TRUE. IF (ikind.ne.0.and.tk_plot.gt.0) ALLOCATE( tran_k(npk) ) IF (start_k .GT. 0) THEN IF (start_k .GT. last_k .OR. start_k .GT. nkpts) & CALL errore('do_cond','wrong value of start_k',1) IF (last_k .GT. nkpts) last_k = nkpts ELSE start_k = 1 last_k = nkpts ENDIF CALL mp_bcast( start_k, ionode_id, world_comm ) CALL mp_bcast( last_k, ionode_id, world_comm ) !!! RECOVER ! Simple restart mechanism for transmission calculations ! (tran_prefix must be specified on input in order to enable restart) !!! ! Initialization of recover: IF (ikind.NE.0 .AND. tran_prefix.NE.' ') THEN ! tran_save = .TRUE. CALL check_stop_init () ! if recover flag is set to true, then check info file IF ( recover ) THEN ! read and check info file ! (lists of energies and k-points read from info file ! must coindice with those built from input parameters) CALL cond_readfile( 'init', ios ) ELSE ! create restart directory and write info file CALL cond_writefile( 'init' ) ENDIF ELSE ! tran_save = .FALSE. IF (recover) call errore('do_cond',& 'you must specify tran_prefix in order to restart',1) ENDIF !!! CALL cond_out CALL stop_clock('init') IF (llocal) & CALL local_set(nocrosl,noinsl,norbl,noinss,norbs,nocrosr,noinsr,norbr) !-- ! Set up 2 loops over energies and over k-points if (loop_ek) then loop1_in = start_e loop1_fin = last_e loop2_in = start_k loop2_fin = last_k else loop1_in = start_k loop1_fin = last_k loop2_in = start_e loop2_fin = last_e endif !-- DO loop1 = loop1_in, loop1_fin if (.not.loop_ek) then CALL init_gper(loop1) CALL local(1) endif DO loop2 = loop2_in, loop2_fin if (loop_ek) then ien = loop1 ik = loop2 else ik = loop1 ien = loop2 endif ! write(6,*) loop1_in, loop1_fin, loop2_in, loop2_fin, loop1, loop2 WRITE(stdout,'("--- E-Ef = ",f12.7, " k = ",2f12.7)') & earr(ien), (xyk (ipol, ik) , ipol = 1, 2) WRITE(stdout,'("--- ie = ",i10, " ik = ",i10)') & ien, ik !!! RECOVER ! if recover mechanism is enabled IF (recover .AND. ikind.NE.0) THEN ! WRITE(stdout,'(A)') 'Reading transmission from restart file:' ! check if the transmission has already been calculated for ! this specific k-point and energy value CALL cond_readfile( 'tran', ios, ik, ien, tk ) ! if so, add it to the total transmission with the correct weight ! and skip to the next energy in the list IF ( ios .EQ. 0 ) THEN WRITE(stdout,'(a24, 2f12.7,/)') 'E-Ef(ev), T = ',earr(ien),tk tran_tot(ien) = tran_tot(ien) + wkpt(ik)*tk !CALL mp_bcast( tran_tot(ien), ionode_id, world_comm ) CYCLE ! if not, do the actual calculation ELSE IF ( ios .EQ. 1 ) THEN write(stdout,'(" File not found...")') ELSE write(stdout,'(" FAILED: could not read from file...")') ENDIF write(stdout,'(" ... computing transmission",/)') ENDIF ENDIF !!! if (loop_ek) then CALL init_gper(ik) CALL local(ien) endif eryd = earr(ien)/rytoev + efl CALL form_zk(n2d, nrzpl, zkrl, zkl, eryd, tpiba) CALL scatter_forw(nrzl, nrzpl, zl, psiperl, zkl, norbl, & tblml, crosl, taunewl, rl, rabl, betarl) CALL compbs(1, nocrosl, norbl, nchanl, kvall, kfunl, kfundl, & kintl, kcoefl, ik, ien) IF (ikind.EQ.2) THEN eryd = earr(ien)/rytoev + efr CALL form_zk(n2d, nrzpr, zkrr, zkr, eryd, tpiba) CALL scatter_forw(nrzr, nrzpr, zr, psiperr, zkr, norbr, & tblmr, crosr, taunewr, rr, rabr, betarr) CALL compbs(0, nocrosr, norbr, nchanr, kvalr, kfunr, kfundr,& kintr, kcoefr, ik, ien) ENDIF CALL summary_band(ik,ien) IF (ikind.NE.0) THEN eryd = earr(ien)/rytoev + efs CALL form_zk(n2d, nrzps, zkrs, zks, eryd, tpiba) CALL scatter_forw(nrzs, nrzps, zs, psipers, zks, norbs, & tblms, cross, taunews, rs, rabs, betars) WRITE(stdout,*) 'to transmit' CALL transmit(ik, ien, tk, .true.) ! ! To add T(k) to the total T ! tran_tot(ien) = tran_tot(ien) + wkpt(ik)*tk if (tk_plot.gt.0) tran_k(ik) = tk if (lorb) CALL transmit(ik, ien, tk, .false.) ! !!! RECOVER ! if recover is enabled, save the partial transmission on file, ! and then check for stopping condition IF ( tran_save ) THEN CALL cond_writefile( 'tran', ik, ien, tk ) IF ( check_stop_now() ) THEN CALL free_mem CALL stop_clock('PWCOND') CALL print_clock_pwcond() done = .FALSE. RETURN ENDIF ENDIF !!! ENDIF if (loop_ek) CALL free_mem ENDDO if (ikind.ne.0.and.tk_plot.gt.0.and.ionode) & CALL summary_tran_k(ien,nk1ts,nk2ts,k1ts,k2ts) if (.not.loop_ek) CALL free_mem ENDDO IF(ikind.ne.0.and.ionode) CALL summary_tran_tot() CALL stop_clock('PWCOND') CALL print_clock_pwcond() done = .TRUE. DEALLOCATE( xyk ) DEALLOCATE( wkpt ) DEALLOCATE( earr ) DEALLOCATE( tran_tot ) IF (ikind.ne.0.and.tk_plot.gt.0) DEALLOCATE( tran_k ) RETURN END SUBROUTINE do_cond PWCOND/src/free_mem.f900000644000077300007730000000254612341371504015235 0ustar giannozzgiannozz! ! Copyright (C) 2003 A. Smogunov ! This file is distributed under the terms of the ! 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 free_mem ! ! Deallocates memory ! use cond implicit none ! ! From allocate_cond ! deallocate(psiperl) deallocate(zkl) deallocate(zkrl) deallocate(psipers) deallocate(zks) deallocate(zkrs) deallocate(psiperr) deallocate(zkr) deallocate(zkrr) deallocate(newbg) deallocate(fun0) deallocate(fun1) deallocate(fund0) deallocate(fund1) IF (lorb) THEN deallocate( funz0 ) deallocate( korbl ) deallocate( korbr ) ENDIF IF (norbf>0) THEN deallocate(funl0) deallocate(funl1) deallocate(fundl0) deallocate(fundl1) deallocate(intw1) deallocate(intw2) END IF deallocate(kvall) deallocate(kfunl) deallocate(kfundl) IF (nocrosl>0) THEN deallocate(kintl) deallocate(kcoefl) END IF if (ikind.ne.0) then deallocate(kvalr) deallocate(kfunr) deallocate(kfundr) IF (nocrosr>0) THEN deallocate(kintr) deallocate(kcoefr) END IF endif ! ! From init_gper ! if (lorb) deallocate( nl_2ds ) if (lorb) deallocate( nl_2d ) deallocate(gper) deallocate(ninsh) deallocate(gnsh) return end subroutine free_mem PWCOND/src/form_zk.f900000644000077300007730000000125712341371504015123 0ustar giannozzgiannozz! ! Copyright (C) 2003 A. Smogunov ! This file is distributed under the terms of the ! 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 form_zk(n2d, nrzp, zkr, zk, e, tpiba) ! ! To construct complex wavevectors zk=sqrt(e-E_n) ! for an energy e from eigenvalues E_n of 2d problem ! USE kinds, only : DP implicit none integer :: nrzp, n2d, n, k real(DP) :: zkr(n2d,nrzp), e, ed, tpiba complex(DP) :: zk(n2d,nrzp) do k=1, nrzp do n=1, n2d ed = e-zkr(n,k) zk(n,k)=SQRT(CMPLX(ed,0.d0,kind=DP))/tpiba enddo enddo return end subroutine form_zk PWCOND/src/four.f900000644000077300007730000001530112341371504014422 0ustar giannozzgiannozz! ! Copyright (C) 2003 A. Smogunov ! This file is distributed under the terms of the ! 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 four(w0, z0, dz, tblm, taunew, r, rab, betar) ! ! This routine computes the bidimensional fourier transform of the ! beta function. It has been implemented for s, p, d-orbitals. ! ! w0(z,g,m)=1/S * \int w(r) \exp{-ig r_\perp} dr_\perp ! where w(r) - beta function of the alpha's orbital. ! ! (see Gradshtein "Tables of integrals") ! For a fixed l it computes w0 for all m. ! ! The order of spherical harmonics used: ! s ; ! p_z, p_{-x}, p_{-y} ; ! d_{z^2-1}, d_{-xz}, d_{-yz}, d_{x^2-y^2}, d_{xy} ! ! input: tblm - array characterizing the orbital. ! taunew - coordinates and radius of the orbital. ! z0 - the initial z ! dz - the slab width ! ! output: w0(z, g, m), where ! z0< z all eigenvalues are computed integer, allocatable :: iwork(:), ifail(:) real(DP) :: & eigen(n), & ! eigenvalues el, eh, & ! interval for eigenvalue searching abstol ! accuracy for eigenvalues real(DP), allocatable :: rwork(:) complex(DP), allocatable :: work(:) complex(DP) :: & amt(lda, n), & ! A veigen(lda, n) ! X lwork = 16*n allocate( work( lwork ) ) allocate( rwork( 7*n ) ) allocate( iwork( 5*n ) ) allocate( ifail( n ) ) abstol=0.d0 ! ! If m=-1 find all the solutions, otherwise only el0) then allocate( auxa( nocros ) ) allocate( auxb( nocros ) ) endif if (noins>0) then allocate( auxc( noins ) ) allocate( hmat( noins, noins ) ) allocate( hmt( noins, noins ) ) allocate( ipiv( noins ) ) endif ! ! To interchange inside and right crossing orbitals in a and b ! ! rows do j=1, 2*n2d+norb do i=1, nocros auxa(i)=amat(2*n2d+nocros+noins+i,j) auxb(i)=bmat(2*n2d+nocros+noins+i,j) enddo do i=noins,1,-1 ishift=i+nocros amat(2*n2d+nocros+ishift,j)=amat(2*n2d+nocros+i,j) bmat(2*n2d+nocros+ishift,j)=bmat(2*n2d+nocros+i,j) enddo do i=1,nocros amat(2*n2d+nocros+i,j)=auxa(i) bmat(2*n2d+nocros+i,j)=auxb(i) enddo enddo ! columns do j=1, 2*n2d+norb do i=1, nocros auxa(i)=amat(j,2*n2d+nocros+noins+i) auxb(i)=bmat(j,2*n2d+nocros+noins+i) enddo do i=noins,1,-1 ishift=i+nocros amat(j,2*n2d+nocros+ishift)=amat(j,2*n2d+nocros+i) bmat(j,2*n2d+nocros+ishift)=bmat(j,2*n2d+nocros+i) enddo do i=1,nocros amat(j,2*n2d+nocros+i)=auxa(i) bmat(j,2*n2d+nocros+i)=auxb(i) enddo enddo ! ! Set up hmat and unit matrix hmt ! if (noins>0) hmt=(0.d0,0.d0) do i=1, noins do j=1, noins hmat(i,j)=amat(ntot+i,ntot+j) enddo enddo do i=1, noins hmt(i,i)=(1.d0,0.d0) enddo ! ! To invert hmt=hmat^{-1} ! info=0 if (noins>0) & call ZGESV(noins,noins,hmat,noins,ipiv,hmt,noins,info) if (info.ne.0) call errore('compbs_2','problems with the linear system', & abs(info)) ! ! Set up new matrices amt, bmt ! vecaux=(0.d0,0.d0) do i=1, noins do j=1, ntot do l=1, noins vecaux(i,j)=vecaux(i,j)+hmt(i,l)*amat(ntot+l,j) enddo enddo enddo do i=1, ntot do j=1, ntot amt(i,j)=amat(i,j) bmt(i,j)=bmat(i,j) do l=1, noins amt(i,j)=amt(i,j)-amat(i,ntot+l)*vecaux(l,j) bmt(i,j)=bmt(i,j)-bmat(i,ntot+l)*vecaux(l,j) enddo enddo enddo ! ! To solve GEP with matrices amt, bmt ! ! LAPACK expert driver ! call gep_x(ntot,amt,bmt,kval,vecaux) ! ! Forming (2*n2d+norb, ntot) matrix of eigenvectors ! coeficients, storing them in vec ! vec=(0.d0,0.d0) do j=1, ntot do i=1, ntot vec(i,j)=vecaux(i,j) enddo enddo do j=1, ntot if (noins>0) auxc=(0.d0,0.d0) do i=1, noins do k=1, ntot auxc(i)=auxc(i)+amat(ntot+i,k)*vecaux(k,j) enddo enddo do i=1, noins do k=1, noins vec(ntot+i,j)=vec(ntot+i,j)-hmt(i,k)*auxc(k) enddo enddo enddo ! ! To interchange back inside and right crossing orbitals in a, b ! (to have a right order of orbitals again) ! rows do j=1, 2*n2d+norb do i=1, nocros auxa(i)=amat(2*n2d+nocros+i,j) auxb(i)=bmat(2*n2d+nocros+i,j) enddo do i=1,noins ishift=i+nocros amat(2*n2d+nocros+i,j)=amat(2*n2d+nocros+ishift,j) bmat(2*n2d+nocros+i,j)=bmat(2*n2d+nocros+ishift,j) enddo do i=1,nocros amat(2*n2d+nocros+noins+i,j)=auxa(i) bmat(2*n2d+nocros+noins+i,j)=auxb(i) enddo enddo ! columns do j=1, 2*n2d+norb do i=1, nocros auxa(i)=amat(j,2*n2d+nocros+i) auxb(i)=bmat(j,2*n2d+nocros+i) enddo do i=1,noins ishift=i+nocros amat(j,2*n2d+nocros+i)=amat(j,2*n2d+nocros+ishift) bmat(j,2*n2d+nocros+i)=bmat(j,2*n2d+nocros+ishift) enddo do i=1,nocros amat(j,2*n2d+nocros+noins+i)=auxa(i) bmat(j,2*n2d+nocros+noins+i)=auxb(i) enddo enddo !ccccccc ! ! To interchange back inside and right crossing orbitals ! in eigenvector components ! do j=1, ntot do i=1, nocros auxa(i)=vec(2*n2d+nocros+i,j) auxb(i)=vec(2*n2d+nocros+i,j) enddo do i=1,noins ishift=i+nocros vec(2*n2d+nocros+i,j)=vec(2*n2d+nocros+ishift,j) vec(2*n2d+nocros+i,j)=vec(2*n2d+nocros+ishift,j) enddo do i=1,nocros vec(2*n2d+nocros+noins+i,j)=auxa(i) vec(2*n2d+nocros+noins+i,j)=auxb(i) enddo enddo IF (nocros>0) THEN deallocate(auxa) deallocate(auxb) END IF IF (noins>0) THEN deallocate(hmat) deallocate(hmt) deallocate(auxc) deallocate(ipiv) END IF deallocate(vecaux) deallocate(amt) deallocate(bmt) call stop_clock('compbs_2') return end subroutine compbs_2 PWCOND/src/jbloch.f900000644000077300007730000001403612341371504014714 0ustar giannozzgiannozz! ! Copyright (C) 2003 A. Smogunov ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! Generalized to spinor wavefunctions and spin-orbit Oct. 2004 (ADC). ! ! subroutine jbloch (nst, n2d, norbf, norb, nocros, kfun, kfund, & vec, kval, c1, c2, nchan, npol) ! ! This routine computes the current I carrying by the Bloch state ! so that = \delta_{kk'} I_k and does some ! rearrangements. ! USE kinds, only : DP USE noncollin_module, only : noncolin USE cond, only : sarea implicit none real(DP), parameter :: eps=1.d-4 complex(DP), parameter :: cim=(0.d0, 1.d0) integer :: & n2d, & ! 2D-dimension noins, & ! number of interior orbitals nocros, & ! number of the orbitals crossing the boundary norb, & ! total number of orbitals =noins+2*nocros norbf, & ! max number of orbitals npol, & ! number of wave-functions components nst, & ! number of Bloch states =2*(n2d+nocros) nchan, & ! number of propagating channels info, j, k, n, iorb, il, ir, in real(DP) :: & k1 complex(DP) :: & kfun(n2d, nst), & ! phi_k(d) kfund(n2d, nst), & ! phi'_k(d) vec(2*n2d+npol*norb, nst), & ! exp. coeff. for phi_k kval(nst), & ! k of phi_k c1(norbf*npol,2*n2d), c2(norbf*npol,norbf*npol), & ! nonlocal integrals z, zdotc integer, allocatable :: & ncond(:) ! channel --> Bloch state correspondence real(DP), allocatable :: ej(:), kcur(:) complex(DP), allocatable :: kval1(:), vec1(:,:), kcoef(:,:), & kcuroff(:,:), valj(:,:) noins = norb-2*nocros ! ! To compute the number of channels and ncond(+-,>,<) --> (...) ! allocate( ncond( nst ) ) nchan=0 do k=1, nst if (abs(AIMAG(kval(k))).le.eps) then nchan=nchan+1 ncond(nchan)=k endif enddo nchan=nchan/2 allocate( kcoef( npol*nocros, 2*nchan ) ) allocate( kcuroff( 2*nchan, 2*nchan ) ) allocate( ej( 2*nchan ) ) allocate( valj( 2*nchan, 2*nchan ) ) allocate( kval1( nst ) ) allocate( kcur( nst ) ) allocate( vec1( (2*n2d+npol*norb), nst ) ) kcur=0.d0 kcoef=(0.d0,0.d0) do k=1, 2*nchan ir=ncond(k) do iorb=1, nocros*npol do j=1, 2*n2d kcoef(iorb,k)=kcoef(iorb,k)+ & vec(j,ir)*c1(npol*(nocros+noins)+iorb,j) enddo do j=1, norb*npol kcoef(iorb,k)=kcoef(iorb,k)+ & vec(2*n2d+j,ir)*c2(npol*(nocros+noins)+iorb,j) enddo enddo enddo ! ! Calculation of the current matrix ! do k=1, 2*nchan do n=1, 2*nchan ir=ncond(k) il=ncond(n) z=zdotc(n2d,kfun(1,ir),1,kfund(1,il),1) kcuroff(k,n)=-cim* & (z-zdotc(n2d,kfund(1,ir),1,kfun(1,il),1))*sarea ! --------------------------------------------- do iorb=1, nocros*npol kcuroff(k,n)=kcuroff(k,n)-cim*( & CONJG(vec(2*n2d+npol*(nocros+noins)+iorb,ir))*kcoef(iorb,n)- & vec(2*n2d+npol*(nocros+noins)+iorb,il)*CONJG(kcoef(iorb,k))) enddo ! WRITE( 6,'(2i5, 2f12.6)') k,n, DBLE(kcuroff(k,n)),AIMAG(kcuroff(k,n)) enddo enddo ! ! Diagonalizing of the current matrix ! if(nchan.gt.0) then info=-1 call hev_ab(2*nchan, kcuroff, 2*nchan, ej, valj, 0.d0, 0.d0, info) endif ! ! Right ordering (+, >, -, <) ! !-- propagating modes ir=0 il=nst/2 do in=1, 2*nchan if (ej(in).gt.0.d0) then ir=ir+1 do n=1, 2*n2d+norb*npol vec1(n,ir)=0.d0 do j=1, 2*nchan vec1(n,ir)=vec1(n,ir)+vec(n,ncond(j))*valj(j,in) enddo enddo kcur(ir)=ej(in) do n=1, 2*nchan k1= DBLE(valj(n,in))**2+AIMAG(valj(n,in))**2 if(abs(k1).gt.eps) kval1(ir)=kval(ncond(n)) enddo else il=il+1 do n=1, 2*n2d+npol*norb vec1(n,il)=0.d0 do j=1, 2*nchan vec1(n,il)=vec1(n,il)+vec(n,ncond(j))*valj(j,in) enddo enddo kcur(il)=ej(in) do n=1, 2*nchan k1= DBLE(valj(n,in))**2+AIMAG(valj(n,in))**2 if(abs(k1).gt.eps) kval1(il)=kval(ncond(n)) enddo endif enddo !-- decaying states do in=1, nst if (AIMAG(kval(in)).gt.eps) then ir=ir+1 kval1(ir)=kval(in) call dcopy(2*(2*n2d+npol*norb),vec(1,in),1,vec1(1,ir),1) endif if (-AIMAG(kval(in)).gt.eps) then il=il+1 kval1(il)=kval(in) call dcopy(2*(2*n2d+npol*norb),vec(1,in),1,vec1(1,il),1) endif enddo ! ! Normalization to the unit current ! do k=1, nchan k1=1.d0/abs(kcur(k)) call dscal(2*(2*n2d+npol*norb),sqrt(k1),vec1(1,k),1) enddo do k=nst/2+1, nst/2+nchan k1=1.d0/abs(kcur(k)) call dscal(2*(2*n2d+npol*norb),sqrt(k1),vec1(1,k),1) enddo ! ! Final rearrangement to ascending |Re(k)| ! do k=1, nst ncond(k)=k enddo do k=1, nchan kval(k)=1.d2 do n=1, nchan if(abs( DBLE(kval1(n))).le.abs( DBLE(kval(k)))) then kval(k)=kval1(n) ncond(k)=n endif enddo kval1(ncond(k))=1.d3 enddo do k=nchan+1, nst/2 kval(k)=kval1(k) enddo do k=nst/2+1, nst/2+nchan kval(k)=1.d2 do n=nst/2+1, nst/2+nchan if(abs( DBLE(kval1(n))).le.abs( DBLE(kval(k)))) then kval(k)=kval1(n) ncond(k)=n endif enddo kval1(ncond(k))=1.d3 enddo do k=nst/2+nchan+1, nst kval(k)=kval1(k) enddo do k=1, nst call dcopy(2*(2*n2d+npol*norb),vec1(1,ncond(k)),1,vec(1,k),1) enddo deallocate(kcoef) deallocate(kval1) deallocate(kcur) deallocate(vec1) deallocate(ncond) deallocate(kcuroff) deallocate(ej) deallocate(valj) return end subroutine jbloch PWCOND/src/print_clock_pwcond.f900000644000077300007730000000300112341371504017322 0ustar giannozzgiannozz! ! 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 print_clock_pwcond() !--------------------------------------------------------------------------- ! ! ... this routine prints out the clocks at the end of the pwcond run ! ... it tries to construct the calling tree of the program. ! USE io_global, ONLY : stdout USE mp_world, ONLY : mpime, root USE cond, ONLY : ikind ! IMPLICIT NONE ! ! IF ( mpime /= root ) & OPEN( UNIT = stdout, FILE = '/dev/null', STATUS = 'UNKNOWN' ) ! WRITE( stdout, * ) ! CALL print_clock( 'PWCOND' ) CALL print_clock( 'init' ) CALL print_clock( 'poten' ) CALL print_clock( 'local' ) ! ! WRITE( stdout, * ) ! CALL print_clock( 'scatter_forw' ) CALL print_clock( 'integrals' ) CALL print_clock( 'scatter' ) CALL print_clock( 'rotatef' ) CALL print_clock( 'rotateb' ) CALL print_clock( 'scatter_back' ) ! WRITE( stdout, * ) CALL print_clock( 'compbs' ) CALL print_clock( 'compbs_2' ) ! WRITE( stdout, * ) if (ikind.gt.0) then CALL print_clock( 'transmit' ) CALL print_clock( 'set_ls' ) CALL print_clock( 'solve_ls' ) endif ! RETURN ! END SUBROUTINE print_clock_pwcond PWCOND/src/summary_band.f900000644000077300007730000001035312341371504016132 0ustar giannozzgiannozz! ! Copyright (C) 2003 A. Smogunov ! This file is distributed under the terms of the ! 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 summary_band(ik,ien) ! ! It gives a PWCOND summary on complex band structures of leads. ! USE io_global, ONLY : stdout USE noncollin_module, ONLY : npol use cond implicit none character(len=14) :: extension integer :: i, k, irun, ik, ien, nstl, nstr real(DP) :: dim, dre, eev eev = earr(ien) nstl = n2d+npol*nocrosl nstr = n2d+npol*nocrosr ! ! Output of complex bands in a separate file ! if(band_file.ne.' '.and.ikind.eq.0) then if(ik*ien.eq.1) then extension = '.re' open (3,file=trim(band_file)//extension,form='formatted', & status='unknown') extension = '.im' open (4,file=trim(band_file)//extension,form='formatted', & status='unknown') extension = '.co_re' open (11,file=trim(band_file)//extension,form='formatted', & status='unknown') extension = '.co_im' open (12,file=trim(band_file)//extension,form='formatted', & status='unknown') extension = '.3d' open (13,file=trim(band_file)//extension,form='formatted', & status='unknown') write(3,'("# Re(k), E-Ef")') write(4,'("# Im(k), E-Ef")') write(11,'("# Re(k), E-Ef")') write(12,'("# Im(k), E-Ef")') write(13,'("# Re(k), Im(k), E-Ef")') endif if(ien.eq.1) then write(3,'("# k-point", i5)') ik write(4,'("# k-point", i5)') ik write(11,'("# k-point", i5)') ik write(12,'("# k-point", i5)') ik write(13,'("# k-point", i5)') ik endif !--- ! Propagating states do i = 1, nchanl write(3,'(2f10.4)') DBLE(kvall(i)), eev write(13,'(3f10.4)') DBLE(kvall(i)), AIMAG(kvall(i)), eev k = nstl + i write(3,'(2f10.4)') DBLE(kvall(k)), eev write(13,'(3f10.4)') DBLE(kvall(k)), AIMAG(kvall(k)), eev enddo !--- !--- ! Evanescent states do k = nchanl+1, nstl do irun = 0, 1 i = k + irun*nstl dre = DBLE(kvall(i)) dim = abs(AIMAG(kvall(i))) if(dim.le.cutplot) then if(abs(dre).le.1.d-3) then write(4,'(2f10.4)') -dim, eev elseif(abs(dre-0.5d0).le.1.d-3.or.abs(dre+0.5d0).le.1.d-3) then write(4,'(2f10.4)') 0.5d0+dim, eev else write(11,'(2f10.4)') dre, eev write(12,'(2f10.4)') -0.5d0-dim, eev endif write(13,'(3f10.4)') DBLE(kvall(i)), AIMAG(kvall(i)), eev endif enddo enddo !--- if(ik*ien.eq.nkpts*nenergy) then close(unit=3) close(unit=4) close(unit=11) close(unit=12) endif endif ! ! Output of complex k onto common file ! WRITE( stdout,*) 'Nchannels of the left tip = ', nchanl WRITE( stdout,*) 'Right moving states:' WRITE( stdout,'(2x, a10, 2x, a10, 2x, a10)') 'k1(2pi/a)', & 'k2(2pi/a)', 'E-Ef (eV)' do i = 1, nchanl WRITE( stdout,'(3f12.7)') DBLE(kvall(i)), AIMAG(kvall(i)), eev enddo WRITE( stdout,*) 'Left moving states:' WRITE( stdout,'(2x, a10, 2x, a10, 2x, a10)') 'k1(2pi/a)', & 'k2(2pi/a)', 'E-Ef (eV)' do i = nstl+1, nstl+nchanl WRITE( stdout,'(3f12.7)') DBLE(kvall(i)), AIMAG(kvall(i)), eev enddo WRITE(stdout,*) if(ikind.eq.2) then WRITE( stdout,*) 'Nchannels of the right tip = ', nchanr WRITE( stdout,*) 'Right moving states:' WRITE( stdout,'(2x, a10, 2x, a10, 2x, a10)') 'k1(2pi/a)', & 'k2(2pi/a)', 'E-Ef (eV)' do i = 1, nchanr WRITE( stdout,'(3f12.7)') DBLE(kvalr(i)), AIMAG(kvalr(i)), eev enddo WRITE( stdout,*) 'Left moving states:' WRITE( stdout,'(2x, a10, 2x, a10, 2x, a10)') 'k1(2pi/a)', & 'k2(2pi/a)', 'E-Ef (eV)' do i = nstr+1, nstr+nchanr WRITE( stdout,'(3f12.7)') DBLE(kvalr(i)), AIMAG(kvalr(i)), eev enddo WRITE(stdout,*) endif return end subroutine summary_band PWCOND/src/realus_scatt.f900000644000077300007730000001045412341371504016144 0ustar giannozzgiannozz! ! Copyright (C) 2009 A. Smogunov ! This file is distributed under the terms of the ! 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 realus_scatt ! ! Some extra subroutines to the module realus ! needed for the scattering problem ! INTEGER, ALLOCATABLE :: orig_or_copy(:,:) CONTAINS SUBROUTINE realus_scatt_0() ! ! Calculates orig_or_copy array ! USE constants, ONLY : pi USE ions_base, ONLY : nat, tau, ityp USE cell_base, ONLY : at, bg USE realus USE uspp, ONLY : okvan USE uspp_param, ONLY : upf USE mp_global, ONLY : me_pool USE fft_base, ONLY : dfftp IMPLICIT NONE INTEGER :: ia, ir, mbia, roughestimate, idx0, idx, i, j, k, i_lr, ipol REAL(DP) :: mbr, mbx, mby, mbz, dmbx, dmby, dmbz, distsq REAL(DP) :: inv_nr1, inv_nr2, inv_nr3, boxradsq_ia, posi(3) IF ( .NOT. okvan ) RETURN CALL qpointlist(dfftp, tabp) !-- Finds roughestimate mbr = MAXVAL( boxrad(:) ) mbx = mbr*SQRT( bg(1,1)**2 + bg(1,2)**2 + bg(1,3)**2 ) mby = mbr*SQRT( bg(2,1)**2 + bg(2,2)**2 + bg(2,3)**2 ) mbz = mbr*SQRT( bg(3,1)**2 + bg(3,2)**2 + bg(3,3)**2 ) dmbx = 2*ANINT( mbx*dfftp%nr1x ) + 2 dmby = 2*ANINT( mby*dfftp%nr2x ) + 2 dmbz = 2*ANINT( mbz*dfftp%nr3x ) + 2 roughestimate = ANINT( DBLE( dmbx*dmby*dmbz ) * pi / 6.D0 ) !-- IF (ALLOCATED(orig_or_copy)) DEALLOCATE( orig_or_copy ) ALLOCATE( orig_or_copy( roughestimate, nat ) ) #if defined (__MPI) idx0 = dfftp%nr1x*dfftp%nr2x * dfftp%ipp(me_pool+1) #else idx0 = 0 #endif inv_nr1 = 1.D0 / DBLE( dfftp%nr1 ) inv_nr2 = 1.D0 / DBLE( dfftp%nr2 ) inv_nr3 = 1.D0 / DBLE( dfftp%nr3 ) DO ia = 1, nat IF ( .NOT. upf(ityp(ia))%tvanp ) CYCLE mbia = 0 boxradsq_ia = boxrad(ityp(ia))**2 DO ir = 1, dfftp%nr1x*dfftp%nr2x * dfftp%npl idx = idx0 + ir - 1 k = idx / (dfftp%nr1x*dfftp%nr2x) idx = idx - (dfftp%nr1x*dfftp%nr2x)*k j = idx / dfftp%nr1x idx = idx - dfftp%nr1x*j i = idx DO ipol = 1, 3 posi(ipol) = DBLE( i )*inv_nr1*at(ipol,1) + & DBLE( j )*inv_nr2*at(ipol,2) + & DBLE( k )*inv_nr3*at(ipol,3) END DO posi(:) = posi(:) - tau(:,ia) CALL cryst_to_cart( 1, posi, bg, -1 ) IF ( abs(ANINT(posi(3))).gt.1.d-6 ) THEN i_lr = 0 ELSE i_lr = 1 END IF posi(:) = posi(:) - ANINT( posi(:) ) CALL cryst_to_cart( 1, posi, at, 1 ) distsq = posi(1)**2 + posi(2)**2 + posi(3)**2 IF ( distsq < boxradsq_ia ) THEN mbia = mbia + 1 orig_or_copy(mbia,ia) = i_lr END IF END DO END DO RETURN END SUBROUTINE realus_scatt_0 SUBROUTINE realus_scatt_1(becsum_orig) ! ! Augments the charge and spin densities. ! USE ions_base, ONLY : nat, ityp USE lsda_mod, ONLY : nspin USE scf, ONLY : rho USE realus USE uspp, ONLY : okvan, becsum, ijtoh USE uspp_param, ONLY : upf, nhm, nh USE noncollin_module, ONLY : noncolin USE spin_orb, ONLY : domag IMPLICIT NONE INTEGER :: ia, nt, ir, irb, ih, jh, ijh, is, nspin0, mbia, nhnt, iqs REAL(DP) :: becsum_orig(nhm*(nhm+1)/2,nat,nspin) IF (.NOT.okvan) RETURN nspin0 = nspin IF (noncolin.AND..NOT.domag) nspin0 = 1 DO is = 1, nspin0 iqs = 0 DO ia = 1, nat mbia = tabp(ia)%maxbox IF ( mbia == 0 ) CYCLE nt = ityp(ia) IF ( .NOT. upf(nt)%tvanp ) CYCLE nhnt = nh(nt) ijh = 0 DO ih = 1, nhnt DO jh = ih, nhnt ijh = ijh + 1 DO ir = 1, mbia irb = tabp(ia)%box(ir) iqs = iqs + 1 if(orig_or_copy(ir,ia).eq.1) then rho%of_r(irb,is) = rho%of_r(irb,is) + tabp(ia)%qr(ir,ijtoh(ih,jh,nt))*becsum_orig(ijh,ia,is) else rho%of_r(irb,is) = rho%of_r(irb,is) + tabp(ia)%qr(ir,ijtoh(ih,jh,nt))*becsum(ijh,ia,is) endif ENDDO ENDDO ENDDO ENDDO ENDDO RETURN END SUBROUTINE realus_scatt_1 END MODULE realus_scatt PWCOND/src/summary_tran.f900000644000077300007730000001451712341371504016200 0ustar giannozzgiannozz! ! Copyright (C) 2003-2012 A. Smogunov ! This file is distributed under the terms of the ! 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 summary_tran_tot() ! ! It writes transmission coefficients onto the file tran_file ! USE kinds, only : DP USE cond, ONLY : nenergy, earr, start_e, last_e, tran_tot, tran_file implicit none integer :: i ! ! Output of T onto the file ! IF (tran_file.NE.' ') then open (4,file=trim(tran_file),form='formatted', status='unknown') write(4,'("# E-Ef, T")') do i = start_e, last_e write(4,'(F12.5,3X,E14.5)') earr(i), tran_tot(i) enddo close(unit=4) ENDIF do i = start_e, last_e write(6,'(a8,F12.5,3X,E14.5)') 'T_tot', earr(i), tran_tot(i) enddo return end subroutine summary_tran_tot subroutine summary_tran_k(ien, nk1, nk2, k1, k2) ! ! Writes the k-resolved transmission ! ! USE kinds, only : DP USE cell_base, ONLY : bg USE symm_base, ONLY: nsym, s, t_rev, time_reversal USE cond, ONLY : xyk, nkpts, tran_file, tran_k, tk_plot implicit none integer :: ien, nk1, nk2, k1, k2, c_tab, nk_full, i, j, l, k integer :: isym, ik integer, allocatable :: fbz_ibz(:) logical :: f real(DP) :: ktmp(2), xmin, xmax, ymin, ymax, segno real(DP), parameter :: eps = 1.0e-5 real(DP), allocatable :: xyk_full(:,:), xyk_full_cart(:,:) CHARACTER(LEN=50) :: filename IF(tran_file.eq.' ') return !-- ! Output of T(k) into a file for the IBZ ! c_tab = LEN("ibz_cryst_"//trim(tran_file)) + 1 filename = "ibz_cryst_"//trim(tran_file) WRITE (filename(c_tab:c_tab+1),'(a2)') '_e' c_tab = c_tab + 2 IF (ien>99) THEN write(filename( c_tab : c_tab+2 ),'(i3)') ien ELSEIF (ien>9) THEN write(filename( c_tab : c_tab+1 ),'(i2)') ien ELSE write(filename( c_tab : c_tab ),'(i1)') ien ENDIF open (4,file=filename,form='formatted', status='replace') write(4,*) "# T(k) in IBZ, [k in cryst. coor.]" write(4,*) "# kx ", " ky ", " T" ! write(4,*) nkpts do i=1, nkpts write(4,'(3E16.5)') xyk(:,i), tran_k(i) end do close(4) !-- !-- ! Expand in the full BZ nk_full = nk1*nk2 ALLOCATE( xyk_full(2,nk_full) ) ALLOCATE( xyk_full_cart(2,nk_full) ) ALLOCATE( fbz_ibz(nk_full) ) xyk_full(:,:) = 0.d0 xyk_full_cart(:,:) = 0.d0 fbz_ibz(:) = 0 ! generate k-points in the full BZ, FBZ DO i = 1, nk1 DO j = 1, nk2 k = (i-1)*nk2 + j xyk_full(1,k) = dble(i-1)/nk1 + dble(k1)/2/nk1 xyk_full(2,k) = dble(j-1)/nk2 + dble(k2)/2/nk2 xyk_full(:,k) = xyk_full(:,k) - nint( xyk_full(:,k) ) ENDDO ENDDO ! for each k in FBZ find equivalent k-point in IBZ do i=1, nk_full ! run over ik in IBZ and over symmetries, isym ik = 1 isym = 1 do while (fbz_ibz(i).eq.0) if(ik.gt.nkpts) call errore('summary_tran_k','k in IBZ not found',1) ! shift by a small 1.d-8 to get -0.5 from both +-0.5 if (t_rev(isym)==1) then segno = -1.d0 else segno = 1.d0 endif ktmp(1) = segno*dot_product(s(1,1:2,isym),xyk(:,ik)) + 1.d-8 ktmp(2) = segno*dot_product(s(2,1:2,isym),xyk(:,ik)) + 1.d-8 ktmp(:) = ktmp(:) - nint( ktmp(:) ) - 1.d-8 ! Check if rotated k-point matches to the point in the FBZ f = (abs(ktmp(1)-xyk_full(1,i))99) THEN write(filename( c_tab : c_tab+2 ),'(i3)') ien ELSEIF (ien>9) THEN write(filename( c_tab : c_tab+1 ),'(i2)') ien ELSE write(filename( c_tab : c_tab ),'(i1)') ien ENDIF open (4,file=filename,form='formatted', status='replace') write(4,*) "# T(k) in full BZ, [k in cryst. coor.]" write(4,*) "# kx ", " ky ", " T" ! write(4,*) nk_full do i=1, nk_full write(4,'(3E16.5)') xyk_full(:,i), tran_k( fbz_ibz(i) ) end do close(4) ! in cartesian coordinates (in 2pi/a_0) c_tab = LEN("bz_cart_"//trim(tran_file)) + 1 filename = "bz_cart_"//trim(tran_file) WRITE (filename(c_tab:c_tab+1),'(a2)') '_e' c_tab = c_tab + 2 IF (ien>99) THEN write(filename( c_tab : c_tab+2 ),'(i3)') ien ELSEIF (ien>9) THEN write(filename( c_tab : c_tab+1 ),'(i2)') ien ELSE write(filename( c_tab : c_tab ),'(i1)') ien ENDIF open (4,file=filename,form='formatted', status='replace') write(4,*) "# T(k) in full BZ, [k in cart. coor.]" write(4,*) "# kx(2pi/a_0)", " ky(2pi/a_0)", " T" ! write(4,*) nk_full !-- ! plot within (tk_plot x FBZ) for better visualization xmin = MINVAL( xyk_full_cart(1,1:nk_full) ) xmax = MAXVAL( xyk_full_cart(1,1:nk_full) ) - xmin ymin = MINVAL( xyk_full_cart(2,1:nk_full) ) ymax = MAXVAL( xyk_full_cart(2,1:nk_full) ) - ymin xmax = xmin + tk_plot*xmax ymax = ymin + tk_plot*ymax !-- k = 2*tk_plot do i=1, nk_full do j = -k, k do l = -k, k ktmp(:) = xyk_full_cart(:,i)+bg(1:2,1)*j+bg(1:2,2)*l f = ktmp(1).ge.xmin.and.ktmp(1).le.xmax.and. & ktmp(2).ge.ymin.and.ktmp(2).le.ymax if (f) write(4,'(3E16.5)') ktmp(1), ktmp(2), tran_k( fbz_ibz(i) ) enddo enddo end do close(4) !-- deallocate( xyk_full ) deallocate( xyk_full_cart ) deallocate( fbz_ibz ) return end subroutine summary_tran_k PWCOND/src/gep_x.f900000644000077300007730000000323112341371504014550 0ustar giannozzgiannozz! ! Copyright (C) 2003 A. Smogunov ! This file is distributed under the terms of the ! 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 gep_x(n, amt, bmt, eigen, veigen) ! ! It solves GEP: A X = lambda B X using LAPACK routines ! USE kinds, only : DP USE cond, only : delgep implicit none integer :: i, n, info, lwork complex(DP) :: trywork real(DP), allocatable :: rwork(:) complex(DP) :: & amt(n,n), & ! A bmt(n,n), & ! B eigen(n), & ! lambda veigen(n,n) ! X complex(DP), allocatable :: alpha(:), beta(:), work(:) allocate( alpha( n ) ) allocate( beta( n ) ) allocate( rwork( 8*n ) ) ! ! for some reason the lapack routine does not work if the diagonal elements ! of the matrices are exactly zero. We tested these routines on ! pc_ifc, ibmsp and origin. ! do i=1,n amt(i,i)=amt(i,i)+delgep bmt(i,i)=bmt(i,i)+delgep enddo call ZGGEV('N', 'V', n, amt, n, bmt, n, alpha, beta, veigen, n, veigen, & n, trywork, -1, rwork, info) lwork=abs(trywork) allocate( work( lwork ) ) call ZGGEV('N', 'V', n, amt, n, bmt, n, alpha, beta, veigen, n, veigen, & n, work, lwork, rwork, info) if(info.ne.0) call errore('gep_x','error on zggev',info) ! ! lambda = alpha / beta ! do i=1, n eigen(i)=alpha(i)/beta(i) ! write(6,'(i5, 2f40.20)') i, DBLE(eigen(i)), AIMAG(eigen(i)) enddo deallocate(work) deallocate(rwork) deallocate(beta) deallocate(alpha) return end subroutine gep_x PWCOND/src/gramsh.f900000644000077300007730000000462612341371504014740 0ustar giannozzgiannozz! ! Copyright (C) 2003 A. Smogunov ! This file is distributed under the terms of the ! 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 gramsh (n, nvec, nstart, nfinish, & psibase, psiprob, ndim, epsproj) ! ! This routine orthogonalizes a set of vectors with respect ! to the basis set and supplies the latter. It uses the ! Gram-Schmidt method. ! USE kinds, only : DP implicit none integer :: & n, & ! input: physical dimension nvec, & ! input: number of vectors nstart, & ! input: first vector to orthogonalize nfinish, & ! input: last vector to orthogonalize ndim, & ! inp/out: dimension of psibase old/new ivec, & ! counter on vectors ivecp ! counter on vectors real(DP) :: & epsproj, & ! accuracy norm, & ! the norm of a vector ddot ! to compute the dot product of two vectors real(DP), parameter :: eps=1.d-8 complex(DP) :: & psibase(n,n), & ! i/o:basis vector set psiprob(n,nvec), & ! i/o:vectors to be orthog. and added to psibas zdotc ! to compute scalar products complex(DP), allocatable :: & ps(:) ! the scalar products allocate( ps( n ) ) if (ndim.eq.n) return do ivec = nstart, nfinish if(ndim.lt.n) then ! ! To find orthogonal to psibase projection of psiprob ! do ivecp=1, ndim ps(ivecp)=zdotc(n,psibase(1,ivecp),1,psiprob(1,ivec),1) enddo do ivecp=1,ndim call zaxpy (n,-ps(ivecp),psibase(1,ivecp),1,psiprob(1,ivec),1) enddo ! and its norm norm=ddot(2*n,psiprob(1,ivec),1,psiprob(1,ivec),1) ! ! adding (or not) psiprob to psibase ! if (norm.le.-eps) then print*,'norma = ',norm,ivec call errore ('gramsh',' negative norm in S ',1) endif if (abs(norm).gt.epsproj) then ndim=ndim+1 if (ndim.eq.n) then psibase=(0.d0,0.d0) do ivecp=1, n psibase(ivecp,ivecp)=(1.d0,0.d0) enddo else norm = 1.d0/sqrt(norm) call dscal( 2*n,norm,psiprob(1,ivec),1 ) call dcopy(2*n,psiprob(1,ivec),1,psibase(1,ndim),1) endif endif endif enddo deallocate(ps) return end subroutine gramsh PWCOND/src/condcom.f900000644000077300007730000002512212341371504015073 0ustar giannozzgiannozz! ! Copyright (C) 2003 A. Smogunov ! This file is distributed under the terms of the ! 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 conductance calculation ! ! ! MODULE geomcell_cond USE kinds, only : DP ! SAVE ! INTEGER :: & nrx, & ! number of mesh points in the x direction nry, & ! -||- y direction nrzl, & ! number of slabsh in the z direction for the left lead nrzs, & ! -||- for the scatt. region nrzr, & ! -||- for the right lead nrzpl, & ! number of slabs per CPU for the left lead nrzps, & ! -||- for the scatt. region nrzpr, & ! -||- for the right lead ngper, & ! number of perpendicular G vectors ngpsh, & ! number of shells for G nkpts, & ! number of kpts in the perpendicular direction n2d, & ! dimension of reduced vector space in XY nz1 ! number of subslabs in the slab INTEGER :: & nk1ts, nk2ts, & ! k-point mesh dimensions k1ts, k2ts ! k-point mesh shift INTEGER, ALLOCATABLE :: & ninsh(:), & ! number of G in shell nl_2ds(:), & ! correspondence G list 2D smooth fft_mesh nl_2d(:) ! correspondence G list 2D fine fft_mesh REAL(DP) :: & bdl, & ! right boundary of the left lead bds, & ! -||- of the scatt. region bdr, & ! -||- of the right lead sarea ! the cross section REAL(DP), ALLOCATABLE :: & zl(:), & ! the division in the z direction of the left lead zs(:), & ! -||- of the scatt. reg. zr(:), & ! -||- of the right lead xyk(:,:), & ! coordinates of perpendicular k points wkpt(:), & ! the weight of k point gper(:,:),& ! coordinates of perpendicular G gnsh(:) ! the norm of the G shell END MODULE geomcell_cond ! ! MODULE orbcell_cond USE parameters, only : npsx use radial_grids, only: ndmx USE kinds, only : DP ! ! description of nonlocal orbitals SAVE ! INTEGER, PARAMETER :: nbrx = 14 ! INTEGER :: & norbl, & ! number of orbitals for the left lead norbs, & ! -||- for the scatt. region norbr, & ! -||- for the right lead nocrosl, & ! number of crossing orbitals for left lead nocrosr, & ! -||- for the right lead noinsl, & ! number of interior orbitals for the left lead noinss, & ! -||- for the scatt. region noinsr, & ! -||- for the right lead norbf ! max number of needed orbitals INTEGER, ALLOCATABLE :: & tblml(:,:), & ! the type/beta/l/m of each orbital for the left lead tblms(:,:), & ! -||- for the scatt. reg. tblmr(:,:), & ! -||- for the right lead crosl(:,:), & ! 1 if the orbital crosses the slab - for the left lead cross(:,:), & ! -||- for the scatt. reg. crosr(:,:) ! -||- for the right lead REAL(DP) :: & rl(ndmx,npsx), & ! radial mesh for the left lead rs(ndmx,npsx), & ! -||- for the scatt. reg. rr(ndmx,npsx), & ! -||- for the right lead rabl(ndmx,npsx), & ! log. mesh for the left lead rabs(ndmx,npsx), & ! -||- for the scatt. reg. rabr(ndmx,npsx), & ! -||- for the right lead betarl(ndmx,nbrx,npsx), & ! beta functions for the left lead betars(ndmx,nbrx,npsx), & ! -||- for the scatt. reg. betarr(ndmx,nbrx,npsx) ! -||- for the right lead REAL(DP), ALLOCATABLE :: & taunewl(:,:), & ! center of each orbital and its radius - left lead taunews(:,:), & ! -||- - scatt. reg. taunewr(:,:), & ! -||- - right lead zpseul(:,:,:), & ! coefficients of nonlocal pseudopotential - left lead zpseus(:,:,:), & ! -||- - scatt. reg. zpseur(:,:,:) ! -||- - right lead COMPLEX(DP), ALLOCATABLE :: & zpseul_nc(:,:,:,:), &! coefficients of nonlocal PP (nc case) - left lead zpseus_nc(:,:,:,:), &! -||- - scatt. reg. zpseur_nc(:,:,:,:) ! -||- - right lead END MODULE orbcell_cond ! ! MODULE eigen_cond USE kinds, only : DP ! ! Eigenvalue equation for local potential SAVE ! COMPLEX(DP), ALLOCATABLE :: & vppotl(:,:,:,:), & ! Fourier comp. of local potential in each slab - left lead vppots(:,:,:,:), & ! -||- - scatt. reg. vppotr(:,:,:,:), & ! -||- - right lead psiperl(:,:,:), & ! eigenvectors in each slab - left lead psipers(:,:,:), & ! -||- - scatt. reg. psiperr(:,:,:), & ! -||- - right lead zkl(:,:), & ! the k for each eigenvalue (computed through zkr) - left lead zks(:,:), & ! -||- - scatt. reg. zkr(:,:), & ! -||- - right lead newbg(:,:) ! reduced basis set --> exp(G) REAL(DP), ALLOCATABLE :: & zkrl(:,:), & ! 2d eigenvalues - left lead zkrs(:,:), & ! -||- - scatt. reg. zkrr(:,:) ! -||- - right lead END MODULE eigen_cond ! ! MODULE control_cond USE kinds, only : DP ! ! control of the run SAVE ! INTEGER :: & orbj_in, orbj_fin, & ikind, & ! the kind of calculation nenergy, & ! number of energies computed iofspin, & ! spin index for calculation tk_plot, & ! if <>0 plot T(kx,ky) at each energy in the region (tk_plot x BZ) start_e,last_e, &! first and last energy to be computed start_k,last_k ! first and last k-point to be computed REAL(DP) :: & efl, & ! the Ef of the left lead efs, & ! the Ef of the scatt. reg. efr, & ! the Ef of the right lead energy0, & ! initial energy eryd, & ! the current energy in Ry denergy, & ! delta of energy ecut2d, & ! 2D cutoff ewind, & ! the window above energy for 2D computation delgep, & ! infinitesimal for GEP epsproj, & ! accuracy of n2d reduction cutplot ! cutoff of Im(k) for CB plotting REAL(DP), ALLOCATABLE :: & earr(:), & ! energy array tran_tot(:), & ! transmission array tran_k(:), & ! k-resolved T(kx,ky) rho_scatt(:,:) ! charge and spin density LOGICAL :: & loop_ek, & ! if .t. the energy loop is outside the k-point loop lorb, & ! if .t. calculate the scattering (or Bloch) states lorb3d, & ! if .t. 3D output of scatt. states (in XCRYSDENS format) lcharge, & ! if .t. computes the total charge and spin density lwrite_loc, & ! if .t. save eigenproblem result on fil_loc lread_loc, & ! if .t. read eigenproblem result from fil_loc lwrite_cond, & ! if .t. save variables needed for pwcond lread_cond, & ! if .t. read variables needed for pwcond llocal, & ! if .t. the local implementation recover ! if .t. restarts from previous run END MODULE control_cond ! ! MODULE scattnl_cond USE kinds ! ! ... The variables computed by scatter_forw ! SAVE ! COMPLEX(DP), ALLOCATABLE :: & fun0(:,:), &! local fun. on left boundary fun1(:,:), &! -- right boundary fund0(:,:), &! local fun.' on left boundary fund1(:,:), &! -- right boundary funl0(:,:), &! nonloc. fun. on left boundary funl1(:,:), &! -- right boundary fundl0(:,:), &! nonlocal fun.' on left boundary fundl1(:,:), &! -- right boundary funz0(:,:,:), &! local+nonlocal fun. on all slabs korbl(:,:), &! integrals of Bloch states with boundary orbitals for LEFT korbr(:,:), &! and RIGHT leads intw1(:,:), &! integrals with beta-fun. of loc. fun. intw2(:,:) ! -- nonloc fun. ! END MODULE scattnl_cond ! ! MODULE cb_cond USE kinds ! ! ... Some variables of CBS for the leads needed for matching ! SAVE ! INTEGER :: & nchanl, &! number of prop. channels in the left lead nchanr ! -- || -- right lead COMPLEX(DP), ALLOCATABLE :: & kvall(:), &! k for the left lead kfunl(:,:), &! phi_k(z=d) for the left lead kfundl(:,:), &! phi_k'(z=d) for the left lead kintl(:,:), &! integral of phi_k with beta-fun. kcoefl(:,:), &! coeff. of phi_k over nonloc. fun. kvalr(:), &! k for the right lead kfunr(:,:), &! phi_k(z=0) for the right lead kfundr(:,:), &! phi_k'(z=0) for the right lead kintr(:,:), &! integral of phi_k with beta-fun. kcoefr(:,:) ! coeff. of phi_k over nonloc. fun. ! END MODULE cb_cond ! MODULE cond_files ! ! ... File names ! SAVE ! CHARACTER(LEN=256) :: band_file = ' ' CHARACTER(LEN=256) :: tran_file = ' ' ! CHARACTER(LEN=256) :: save_file = ' ' ! CHARACTER(LEN=256) :: prefixt = ' ' CHARACTER(LEN=256) :: prefixl = ' ' CHARACTER(LEN=256) :: prefixs = ' ' CHARACTER(LEN=256) :: prefixr = ' ' CHARACTER(LEN=256) :: tran_prefix = ' ' ! prefix for restart directory CHARACTER(LEN=12), PARAMETER :: tk_file = 'transmission' CHARACTER(LEN=256) :: fil_loc = ' ' ! file with 2D eigenvectors and eigenvalues ! END MODULE cond_files ! MODULE cond use geomcell_cond USE orbcell_cond USE eigen_cond USE control_cond USE scattnl_cond USE cb_cond USE cond_files END MODULE cond PWCOND/src/save_cond.f900000644000077300007730000002430712341371504015416 0ustar giannozzgiannozz! ! Copyright (C) 2003 A. Smogunov ! This file is distributed under the terms of the ! 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 save_cond (lwrite, lsr, ef, nrz, nocros, noins, & norb, r, rab, betar) ! ! This subroutine writes/reads variables needed for PWCOND ! so that the punch file from PW calculations is not needed. ! use kinds, only : DP USE parameters, only : npsx use radial_grids, only: ndmx USE cell_base, ONLY : alat, tpiba, tpiba2, at, bg use lsda_mod, only: nspin USE noncollin_module, ONLY : noncolin, npol use spin_orb, only : lspinorb use cond, only : sarea, nrx, nry, norbf, tblml, crosl, taunewl, & zpseul, zpseul_nc, zl, vppotl, tblms, cross, taunews, zpseus,& zpseus_nc, zs, vppots, tblmr, crosr, taunewr, zpseur, & zpseur_nc, zr, vppotr, iofspin, nbrx, save_file implicit none integer :: lsr, nrz, nocros, noins, norb, i, j, k, l, m logical :: lwrite REAL(DP) :: ef, r(ndmx,npsx), rab(ndmx,npsx), & betar(ndmx,nbrx,npsx) integer, ALLOCATABLE :: ind(:,:), tblm(:,:), cros(:,:) REAL(DP), ALLOCATABLE :: z(:), zpseu(:,:,:), re(:,:,:,:), & im(:,:,:,:), c(:), taunew(:,:) COMPLEX(DP), ALLOCATABLE :: vppot(:,:,:,:), zpseu_nc(:,:,:,:) character(len=2) :: ext call start_clock('save_cond') if(lsr.eq.1) then ext='.l' elseif(lsr.eq.2) then ext='.s' elseif(lsr.eq.3) then ext='.r' endif if (lwrite) then allocate( vppot(nrz, nrx * nry, npol, npol) ) allocate( z(nrz+1) ) allocate( taunew(4,norb) ) allocate( tblm(4,norb) ) allocate( cros(norb, nrz) ) if (noncolin) then allocate(zpseu_nc(2, norb, norb, nspin)) else allocate( zpseu(2, norb, norb) ) endif if(lsr.eq.1) then vppot = vppotl z = zl taunew = taunewl tblm = tblml cros = crosl if (noncolin) then zpseu_nc = zpseul_nc else zpseu = zpseul endif elseif(lsr.eq.2) then vppot = vppots z = zs taunew = taunews tblm = tblms cros = cross if (noncolin) then zpseu_nc = zpseus_nc else zpseu = zpseus endif elseif(lsr.eq.3) then vppot = vppotr z = zr taunew = taunewr tblm = tblmr cros = crosr if (noncolin) then zpseu_nc = zpseur_nc else zpseu = zpseur endif endif open (3,file=trim(save_file)//ext,form='formatted', & status='unknown') write(3,*) nspin, npol, noncolin, lspinorb if(nspin.eq.2) write(3,*) iofspin write(3,*) alat, tpiba, tpiba2 write(3,'(6f20.14)') ((at(i,j),i=1,3),j=1,3) write(3,'(6f20.14)') ((bg(i,j),i=1,3),j=1,3) write(3,*) sarea write(3,*) ef write(3,*) nrx, nry, nrz write(3,*) nocros, noins, norb, norbf write(3,'(40i3)') ((tblm(i,j),i=1,4),j=1,norb) write(3,'(120i1)') ((cros(j,i),i=1,nrz),j=1,norb) write(3,'(6f20.14)') ((taunew(i,j),i=1,4),j=1,norb) ! write zpseu if(noncolin) then write(3,'(6f20.14)') (((( DBLE(zpseu_nc(i,j,k,l)),i=1,2), & j=1,norb),k=1,norb),l=1,nspin) write(3,'(6f20.14)') ((((AIMAG(zpseu_nc(i,j,k,l)),i=1,2), & j=1,norb),k=1,norb),l=1,nspin) else allocate( ind(3,2*norb*norb) ) allocate( c(2*norb*norb) ) m=0 do i=1, 2 do j=1, norb do k=1, norb if(abs(zpseu(i,j,k)).gt.1.d-12) then m = m+1 ind(1,m) = i ind(2,m) = j ind(3,m) = k c(m) = zpseu(i,j,k) endif enddo enddo enddo write(3,*) m write(3,'(25i5)') ((ind(i,j),i=1,3),j=1,m) write(3,'(6f20.14)') (c(i),i=1,m) deallocate(ind) deallocate(c) endif write(3,'(6f20.14)') (z(i), i=1, nrz+1) write(3,'(6f20.14)') (((( DBLE(vppot(i,j,k,l)),i=1,nrz), & j=1,nrx*nry),k=1,npol),l=1,npol) write(3,'(6f20.14)') ((((AIMAG(vppot(i,j,k,l)),i=1,nrz), & j=1,nrx*nry),k=1,npol),l=1,npol) ! write r allocate( ind(2,npsx*ndmx) ) allocate( c(npsx*ndmx) ) m=0 do i=1, ndmx do j=1, npsx if(abs(r(i,j)).gt.1.d-12) then m = m+1 ind(1,m) = i ind(2,m) = j c(m) = r(i,j) endif enddo enddo write(3,*) m write(3,'(25i5)') ((ind(i,j),i=1,2),j=1,m) write(3,'(6f20.14)') (c(i),i=1,m) deallocate(ind) deallocate(c) ! write rab allocate( ind(2,npsx*ndmx) ) allocate( c(npsx*ndmx) ) m=0 do i=1, ndmx do j=1, npsx if(abs(rab(i,j)).gt.1.d-12) then m = m+1 ind(1,m) = i ind(2,m) = j c(m) = rab(i,j) endif enddo enddo write(3,*) m write(3,'(25i5)') ((ind(i,j),i=1,2),j=1,m) write(3,'(6f20.14)') (c(i),i=1,m) deallocate(ind) deallocate(c) ! write betar allocate( ind(3,npsx*nbrx*ndmx) ) allocate( c(npsx*nbrx*ndmx) ) m=0 do i=1, ndmx do j=1, nbrx do k=1, npsx if(abs(betar(i,j,k)).gt.1.d-12) then m = m+1 ind(1,m) = i ind(2,m) = j ind(3,m) = k c(m) = betar(i,j,k) endif enddo enddo enddo write(3,*) m write(3,'(25i5)') ((ind(i,j),i=1,3),j=1,m) write(3,'(6f20.14)') (c(i),i=1,m) deallocate(ind) deallocate(c) close(unit=3) else open (3,file=trim(save_file)//ext,form='formatted', & status='unknown') read(3,*) nspin, npol, noncolin, lspinorb if(nspin.eq.2) read(3,*) iofspin read(3,*) alat, tpiba, tpiba2 read(3,'(6f20.14)') ((at(i,j),i=1,3),j=1,3) read(3,'(6f20.14)') ((bg(i,j),i=1,3),j=1,3) read(3,*) sarea read(3,*) ef read(3,*) nrx, nry, nrz read(3,*) nocros, noins, norb, norbf allocate( vppot(nrz, nrx * nry, npol, npol) ) allocate( z(nrz+1) ) allocate( taunew(4,norb) ) allocate( tblm(4,norb) ) allocate( cros(norb, nrz) ) if (noncolin) then allocate(zpseu_nc(2, norb, norb, nspin)) else allocate( zpseu(2, norb, norb) ) endif read(3,'(40i3)') ((tblm(i,j),i=1,4),j=1,norb) read(3,'(120i1)') ((cros(j,i),i=1,nrz),j=1,norb) read(3,'(6f20.14)') ((taunew(i,j),i=1,4),j=1,norb) ! read zpseu if(noncolin) then allocate ( re(2,norb,norb,nspin) ) allocate ( im(2,norb,norb,nspin) ) read(3,'(6f20.14)') ((((re(i,j,k,l),i=1,2), & j=1,norb),k=1,norb),l=1,nspin) read(3,'(6f20.14)') ((((im(i,j,k,l),i=1,2), & j=1,norb),k=1,norb),l=1,nspin) zpseu_nc = CMPLX(re,im,kind=DP) deallocate(re) deallocate(im) else read(3,*) m allocate( ind(3,m) ) allocate( c(m) ) read(3,'(25i5)') ((ind(i,j),i=1,3),j=1,m) read(3,'(6f20.14)') (c(i),i=1,m) zpseu = 0.d0 do i=1, m zpseu(ind(1,i),ind(2,i),ind(3,i)) = c(i) enddo deallocate(ind) deallocate(c) endif !------------- read(3,'(6f20.14)') (z(i), i=1, nrz+1) allocate ( re(nrz,nrx*nry,npol,npol) ) allocate ( im(nrz,nrx*nry,npol,npol) ) read(3,'(6f20.14)') ((((re(i,j,k,l),i=1,nrz), & j=1,nrx*nry),k=1,npol),l=1,npol) read(3,'(6f20.14)') ((((im(i,j,k,l),i=1,nrz), & j=1,nrx*nry),k=1,npol),l=1,npol) vppot = CMPLX(re,im,kind=DP) deallocate(re) deallocate(im) ! read r read(3,*) m allocate( ind(2,m) ) allocate( c(m) ) read(3,'(25i5)') ((ind(i,j),i=1,2),j=1,m) read(3,'(6f20.14)') (c(i),i=1,m) r = 0.d0 do i=1,m r(ind(1,i),ind(2,i))=c(i) enddo deallocate(ind) deallocate(c) ! read rab read(3,*) m allocate( ind(2,m) ) allocate( c(m) ) read(3,'(25i5)') ((ind(i,j),i=1,2),j=1,m) read(3,'(6f20.14)') (c(i),i=1,m) rab = 0.d0 do i=1,m rab(ind(1,i),ind(2,i))=c(i) enddo deallocate(ind) deallocate(c) ! read betar read(3,*) m allocate( ind(3,m) ) allocate( c(m) ) read(3,'(25i5)') ((ind(i,j),i=1,3),j=1,m) read(3,'(6f20.14)') (c(i),i=1,m) betar = 0.d0 do i=1,m betar(ind(1,i),ind(2,i),ind(3,i))=c(i) enddo deallocate(ind) deallocate(c) close(unit=3) if(lsr.eq.1) then allocate( vppotl(nrz, nrx * nry, npol, npol) ) allocate( zl(nrz+1) ) allocate( taunewl(4,norb) ) allocate( tblml(4,norb) ) allocate( crosl(norb, nrz) ) if (noncolin) then allocate(zpseul_nc(2, norb, norb, nspin)) else allocate( zpseul(2, norb, norb) ) endif vppotl = vppot zl = z taunewl = taunew tblml = tblm crosl = cros if (noncolin) then zpseul_nc = zpseu_nc else zpseul = zpseu endif elseif(lsr.eq.2) then allocate( vppots(nrz, nrx * nry, npol, npol) ) allocate( zs(nrz+1) ) allocate( taunews(4,norb) ) allocate( tblms(4,norb) ) allocate( cross(norb, nrz) ) if (noncolin) then allocate(zpseus_nc(2, norb, norb, nspin)) else allocate( zpseus(2, norb, norb) ) endif vppots = vppot zs = z taunews = taunew tblms = tblm cross = cros if (noncolin) then zpseus_nc = zpseu_nc else zpseus = zpseu endif elseif(lsr.eq.3) then allocate( vppotr(nrz, nrx * nry, npol, npol) ) allocate( zr(nrz+1) ) allocate( taunewr(4,norb) ) allocate( tblmr(4,norb) ) allocate( crosr(norb, nrz) ) if (noncolin) then allocate(zpseur_nc(2, norb, norb, nspin)) else allocate( zpseur(2, norb, norb) ) endif vppotr = vppot zr = z taunewr = taunew tblmr = tblm crosr = cros if (noncolin) then zpseur_nc = zpseu_nc else zpseur = zpseu endif endif endif deallocate( vppot ) deallocate( z ) deallocate( taunew ) deallocate( tblm ) deallocate( cros ) if (noncolin) then deallocate(zpseu_nc) else deallocate( zpseu ) endif call stop_clock('save_cond') end subroutine save_cond PWCOND/src/rotproc.f900000644000077300007730000002455112341371504015146 0ustar giannozzgiannozz! ! Copyright (C) 2003 A. Smogunov ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! Generalized to spinor wavefunctions and spin-orbit Oct. 2004 (ADC). ! ! SUBROUTINE rotproc (fun0, fund0, fun1, fund1, funl0, fundl0, funl1, & fundl1, intw1, intw2, n2d, norbf, norb, nrzp) ! ! This subroutine implements a matching procedure to construct ! local and nonlocal functions on the whole region from those computed ! by different CPU. ! It works well with 1, 2, 4, 8, 16... CPU. ! The matching scheme with 8 CPU looks like: ! | 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | ! + + + + ! | | | | | ! + + ! | | | ! + ! | | ! ! So in this case there are 3 matching steps. ! USE kinds, ONLY : DP USE noncollin_module, ONLY : npol USE parallel_include USE mp_world, ONLY : nproc USE mp_pools, ONLY : me_pool, intra_pool_comm USE mp, ONLY : mp_sum use cond, ONLY : lorb, funz0 IMPLICIT NONE INTEGER :: ig, n, lam, lam1, iorb, iorb1, norbf, norb, n2d, & ibound, numb, ninsl, ib, icolor, ikey, new_comm, nrzp, info INTEGER, ALLOCATABLE :: ipiv(:) COMPLEX(DP), PARAMETER :: one=(1.d0, 0.d0), zero=(0.d0,0.d0) COMPLEX(DP) :: fun0(n2d, 2*n2d), & ! phi_n(0) fund0(n2d, 2*n2d), & ! phi'_n(0) fun1(n2d, 2*n2d), & ! phi_n(d) fund1(n2d, 2*n2d), & ! phi'_n(d) funl0(n2d, npol*norbf), & ! phi_alpha(0) fundl0(n2d, npol*norbf),& ! phi'_alpha(0) funl1(n2d, npol*norbf), & ! phi_alpha(d) fundl1(n2d, npol*norbf), & ! phi'_alpha(d) intw1(norbf*npol, 2*n2d), & ! integrals on phi_n intw2(norbf*npol, norbf*npol) ! integrals on phi_alpha COMPLEX(DP), ALLOCATABLE :: x(:), y(:), amat(:,:), vec(:,:), & amat_aux(:,:), vec_aux(:,:) #ifdef __MPI IF(nproc.EQ.1) RETURN ALLOCATE( x( n2d ) ) ALLOCATE( y( n2d ) ) ALLOCATE( amat( 2*n2d, 2*n2d ) ) ALLOCATE( amat_aux( 2*n2d, 2*n2d ) ) ALLOCATE( vec( 2*n2d, 2*n2d+npol*norb ) ) ALLOCATE( vec_aux( 2*n2d, 2*n2d+npol*norb ) ) ALLOCATE( ipiv( 2*n2d ) ) numb=0 ibound=nproc/2 ninsl=1 ib=2*(me_pool+1)-(me_pool+1)/2*2 DO WHILE(ibound.GT.0) ! ! To find the matching coefficients for a group of CPU ! icolor=(ib+ninsl-1)/(2*ninsl) ikey=((me_pool+1)+ninsl)-ib CALL mpi_barrier (MPI_COMM_WORLD, info) CALL mpi_comm_split(MPI_COMM_WORLD, icolor, ikey, new_comm, info) amat=(0.d0,0.d0) vec=(0.d0,0.d0) IF((me_pool+1).EQ.ib) THEN DO lam=1, n2d DO lam1=1, n2d amat(lam, n2d+lam1)=-fun0(lam,n2d+lam1) amat(n2d+lam, n2d+lam1)=-fund0(lam,n2d+lam1) vec(lam, lam1)=fun0(lam, lam1) vec(n2d+lam, lam1)=fund0(lam, lam1) ENDDO DO iorb=1, npol*norb vec(lam, 2*n2d+iorb)=funl0(lam, iorb) vec(n2d+lam, 2*n2d+iorb)=fundl0(lam, iorb) ENDDO ENDDO numb=numb+1 ENDIF IF((me_pool+1).EQ.ib-1) THEN DO lam=1, n2d DO lam1=1, n2d amat(lam, lam1)=fun1(lam,lam1) amat(n2d+lam, lam1)=fund1(lam,lam1) vec(lam, n2d+lam1)=-fun1(lam, n2d+lam1) vec(n2d+lam, n2d+lam1)=-fund1(lam, n2d+lam1) ENDDO DO iorb=1, npol*norb vec(lam, 2*n2d+iorb)=-funl1(lam, iorb) vec(n2d+lam, 2*n2d+iorb)=-fundl1(lam, iorb) ENDDO ENDDO numb=numb+1 ENDIF CALL mpi_allreduce(amat, amat_aux, 2*2*n2d*2*n2d, MPI_DOUBLE_PRECISION, & MPI_SUM, new_comm, info) CALL mpi_allreduce(vec, vec_aux, 2*2*n2d*(2*n2d+npol*norb), & MPI_DOUBLE_PRECISION, MPI_SUM, new_comm, info) CALL dcopy(2*2*n2d*2*n2d, amat_aux, 1, amat, 1) CALL dcopy(2*2*n2d*(2*n2d+npol*norb), vec_aux, 1, vec, 1) CALL ZGESV(2*n2d, 2*n2d+npol*norb, amat, 2*n2d, ipiv, & vec, 2*n2d, info) ! ! recalculate the functions for CPU which is left to matching ! boundary ! IF(numb.LE.1.AND.(me_pool+1)/2*2.EQ.(me_pool+1)) THEN DO ig=1, n2d DO n=1, n2d DO lam=1, n2d fun1(ig, n)=fun1(ig, n)+ & vec(n2d+lam, n)*fun1(ig, n2d+lam) fund1(ig, n)=fund1(ig, n)+ & vec(n2d+lam, n)*fund1(ig, n2d+lam) ENDDO ENDDO DO iorb=1, npol*norb DO lam=1, n2d funl1(ig, iorb)=funl1(ig, iorb)+ & vec(n2d+lam, 2*n2d+iorb)*fun1(ig, n2d+lam) fundl1(ig, iorb)=fundl1(ig, iorb)+ & vec(n2d+lam, 2*n2d+iorb)*fund1(ig, n2d+lam) ENDDO ENDDO ENDDO DO ig=1, n2d x=(0.d0,0.d0) y=(0.d0,0.d0) DO n=1, n2d DO lam=1, n2d x(n)=x(n)+vec(n2d+lam, n2d+n)*fun1(ig, n2d+lam) y(n)=y(n)+vec(n2d+lam, n2d+n)*fund1(ig, n2d+lam) ENDDO ENDDO DO n=1, n2d fun1(ig, n2d+n)=x(n) fund1(ig, n2d+n)=y(n) ENDDO ENDDO ENDIF ! ! recalculate the functions for CPU which is right to matching ! boundary ! IF(numb.LE.1.AND.(me_pool+1)/2*2.NE.(me_pool+1)) THEN DO ig=1, n2d DO n=1, n2d DO lam=1, n2d fun0(ig, n2d+n)=fun0(ig, n2d+n)+ & vec(lam, n2d+n)*fun0(ig, lam) fund0(ig, n2d+n)=fund0(ig, n2d+n)+ & vec(lam, n2d+n)*fund0(ig, lam) ENDDO ENDDO DO iorb=1, npol*norb DO lam=1, n2d funl0(ig, iorb)=funl0(ig, iorb)+ & vec(lam, 2*n2d+iorb)*fun0(ig, lam) fundl0(ig, iorb)=fundl0(ig, iorb)+ & vec(lam, 2*n2d+iorb)*fund0(ig, lam) ENDDO ENDDO ENDDO DO ig=1, n2d x=(0.d0,0.d0) y=(0.d0,0.d0) DO n=1, n2d DO lam=1, n2d x(n)=x(n)+vec(lam, n)*fun0(ig, lam) y(n)=y(n)+vec(lam, n)*fund0(ig, lam) ENDDO ENDDO DO n=1, n2d fun0(ig, n)=x(n) fund0(ig, n)=y(n) ENDDO ENDDO ENDIF ! ! to recalculate the integrals for a given group of CPU ! IF((me_pool+1).GE.ib) THEN DO iorb=1, npol*norb DO iorb1=1, npol*norb DO lam=1, n2d intw2(iorb,iorb1)=intw2(iorb,iorb1)+ & vec(n2d+lam, 2*n2d+iorb1)*intw1(iorb, n2d+lam) ENDDO ENDDO ENDDO DO iorb=1, npol*norb x=(0.d0,0.d0) DO n=1, n2d DO lam=1, n2d x(n)=x(n)+vec(n2d+lam, n2d+n)*intw1(iorb, n2d+lam) intw1(iorb, n)=intw1(iorb, n)+ & vec(n2d+lam, n)*intw1(iorb, n2d+lam) ENDDO ENDDO DO n=1, n2d intw1(iorb, n2d+n)=x(n) ENDDO ENDDO IF (lorb) THEN DO n = 1, nrzp CALL zgemm('n','n',n2d,n2d,n2d,one,funz0(1,n2d+1,n),n2d,& vec(n2d+1,1),2*n2d,one,funz0(1,1,n),n2d) CALL zgemm('n','n',n2d,npol*norb,n2d,one,funz0(1,n2d+1,n),n2d,& vec(n2d+1,2*n2d+1),2*n2d,one,funz0(1,2*n2d+1,n),n2d) CALL zgemm('n','n',n2d,n2d,n2d,one,funz0(1,n2d+1,n),n2d,& vec(n2d+1,n2d+1),2*n2d,zero,vec_aux(1,1),2*n2d) do ig = 1, n2d do lam = 1, n2d funz0(ig,n2d+lam,n) = vec_aux(ig,lam) enddo enddo END DO ENDIF ELSE DO iorb=1, npol*norb DO iorb1=1, npol*norb DO lam=1, n2d intw2(iorb, iorb1)=intw2(iorb, iorb1)+ & vec(lam, 2*n2d+iorb1)*intw1(iorb, lam) ENDDO ENDDO ENDDO DO iorb=1, npol*norb x=(0.d0,0.d0) DO n=1, n2d DO lam=1, n2d x(n)=x(n)+vec(lam, n)*intw1(iorb, lam) intw1(iorb, n2d+n)=intw1(iorb, n2d+n)+ & vec(lam, n2d+n)*intw1(iorb, lam) ENDDO ENDDO DO n=1, n2d intw1(iorb, n)=x(n) ENDDO ENDDO IF (lorb) THEN DO n = 1, nrzp CALL zgemm('n','n',n2d,n2d,n2d,one,funz0(1,1,n),n2d,& vec(1,n2d+1),2*n2d,one,funz0(1,n2d+1,n),n2d) CALL zgemm('n','n',n2d,npol*norb,n2d,one,funz0(1,1,n),n2d,& vec(1,2*n2d+1),2*n2d,one,funz0(1,2*n2d+1,n),n2d) CALL zgemm('n','n',n2d,n2d,n2d,one,funz0(1,1,n),n2d,& vec(1,1),2*n2d,zero,vec_aux(1,1),2*n2d) do ig = 1, n2d do lam = 1, n2d funz0(ig,lam,n) = vec_aux(ig,lam) enddo enddo END DO ENDIF ENDIF ! ! to next matching step ! n=(ib+ninsl-1)/(2*ninsl) IF(n/2*2.EQ.n) THEN ib=ib-ninsl ELSE ib=ib+ninsl ENDIF ninsl=ninsl*2 ibound=ibound/2 CALL mpi_comm_free(new_comm, info) ENDDO ! ! Broadcast of the functions and the integrals to all CPU ! CALL mpi_bcast(fun0, 2*n2d*2*n2d, MPI_DOUBLE_PRECISION, 0, & MPI_COMM_WORLD, info) CALL mpi_bcast(fund0, 2*n2d*2*n2d, MPI_DOUBLE_PRECISION, 0, & MPI_COMM_WORLD, info) CALL mpi_bcast(funl0, 2*n2d*npol*norbf, MPI_DOUBLE_PRECISION, 0, & MPI_COMM_WORLD, info) CALL mpi_bcast(fundl0, 2*n2d*npol*norbf, MPI_DOUBLE_PRECISION, 0, & MPI_COMM_WORLD, info) CALL mpi_bcast(fun1, 2*n2d*2*n2d, MPI_DOUBLE_PRECISION, nproc-1, & MPI_COMM_WORLD, info) CALL mpi_bcast(fund1, 2*n2d*2*n2d, MPI_DOUBLE_PRECISION, nproc-1, & MPI_COMM_WORLD, info) CALL mpi_bcast(funl1, 2*n2d*npol*norbf, MPI_DOUBLE_PRECISION, nproc-1, & MPI_COMM_WORLD, info) CALL mpi_bcast(fundl1, 2*n2d*npol*norbf, MPI_DOUBLE_PRECISION, nproc-1, & MPI_COMM_WORLD, info) ! ! Gathering of the integrals ! CALL mp_sum( intw1, intra_pool_comm ) CALL mp_sum( intw2, intra_pool_comm ) DEALLOCATE(x) DEALLOCATE(y) DEALLOCATE(amat) DEALLOCATE(amat_aux) DEALLOCATE(vec) DEALLOCATE(vec_aux) DEALLOCATE(ipiv) #endif RETURN END SUBROUTINE rotproc PWCOND/src/scat_states_plot.f900000644000077300007730000004342512341371504017032 0ustar giannozzgiannozz! ! Copyright (C) 2009 A. Smogunov ! This file is distributed under the terms of the ! 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 scat_states_plot(ik,ien,norb,nocros,nchan,vec,veceig,left_to_right) ! ! Writes the the XY integrated and the 3D charge and spin densities of ! right-moving scattering states (or Bloch states if ikind = 0). ! use kinds, ONLY : DP USE constants, ONLY : tpi, rytoev use io_global, ONLY : stdout, ionode USE ions_base, ONLY : ityp, tau, nat, atm use noncollin_module, ONLY : noncolin, npol USE spin_orb, ONLY : domag use lsda_mod, ONLY : nspin USE fft_base, ONLY : dfftp USE cell_base, ONLY : alat, at USE cond, ONLY : ikind, n2d, nrzpl, nrzps, taunewl, taunews, & lorb3d, funz0, lcharge, denergy, rho_scatt, & sarea, nenergy, nkpts, wkpt implicit none INTEGER :: ik, ien, nspin0, ichan, nchan, ipol, ix, iy, iz, ij, ounit, ios, norb, nocros, & c_tab real(DP) :: raux1, raux2 real(DP), allocatable :: spin_mag(:,:,:), zdata(:), mag(:), aux_plot(:) COMPLEX(DP), PARAMETER :: one=(1.d0,0.d0), zero=(0.d0,0.d0) COMPLEX(DP) :: vec(4*n2d+npol*(norb+2*nocros),nchan), veceig(nchan,nchan) CHARACTER(LEN=50) :: filename LOGICAL :: norm_flag, left_to_right ALLOCATE( spin_mag(nspin,nchan,dfftp%nr1*dfftp%nr2*dfftp%nr3) ) !--- ! Construct the states if (ikind.eq.0) then if (lcharge) then norm_flag = .FALSE. else norm_flag = .TRUE. endif CALL scat_states_comp(nchan, nrzpl, norb, nocros, & taunewl, vec, veceig, spin_mag, norm_flag, left_to_right) else CALL scat_states_comp(nchan, nrzps, norb, nocros, & taunews, vec, veceig, spin_mag, .FALSE., left_to_right) endif !--- allocate( zdata(dfftp%nr3) ) allocate( aux_plot(dfftp%nr1*dfftp%nr2*dfftp%nr3) ) !-- z-mezh (in \AA) raux1 = at(3,3)*alat*0.5291772108d0 / dfftp%nr3 zdata(1) = 0.d0 do iz = 2, dfftp%nr3 zdata(iz) = zdata(iz-1) + raux1 enddo !--- !-- the densities integrated in the XY plane write(stdout,*) if (ikind.eq.0) then if (left_to_right) then write(stdout,*) 'RIGHT MOVING Bloch states (integrated in XY) as a function of z:' else write(stdout,*) 'LEFT MOVING Bloch states (integrated in XY) as a function of z:' endif else if (left_to_right) then write(stdout,*) 'RIGHT MOVING scatt. states (integrated in XY) as a function of z:' else write(stdout,*) 'LEFT MOVING scatt. states (integrated in XY) as a function of z:' endif endif if (noncolin) then nspin0 = 4 write(stdout,'(2a11,a13,a12,a16)') '--- z, Ang','n(z)','m_x(z)','m_y(z)','m_z(z) ---' else nspin0 = 1 write(stdout,'(2a11,a13)') '--- z, Ang','n(z)' endif allocate( mag(nspin0) ) !-- Put correct multiplier in case of integrating over energies and k-points raux2 = wkpt(ik) if (nenergy.gt.1) raux2 = raux2 * ABS(denergy) / (tpi*rytoev) !-- do ichan = 1, nchan write(stdout,*) 'Channel ', ichan do iz = 1, dfftp%nr3 do ipol = 1, nspin0 mag(ipol) = 0.d0 do ix = 1, dfftp%nr1 do iy = 1, dfftp%nr2 ij = ix + (iy - 1) * dfftp%nr1 + (iz - 1) * dfftp%nr1 * dfftp%nr2 mag(ipol) = mag(ipol) + spin_mag(ipol,ichan,ij) enddo enddo mag(ipol) = mag(ipol) * sarea / (dfftp%nr1*dfftp%nr2) if (lcharge) rho_scatt(iz,ipol) = rho_scatt(iz,ipol) + mag(ipol)*raux2 enddo write(stdout,'(5f12.6)') zdata(iz), (mag(ipol), ipol = 1, nspin0) enddo enddo !-- !-- Total charge and magnetization densities if (lcharge) then write(stdout,*) mag(:) = 0.d0 if (noncolin) then write(stdout,*) '-- Total charge and magnetization --' write(stdout,'(2a11,a13,a12,a16)') '--- z, Ang','n(z)','m_x(z)','m_y(z)','m_z(z) ---' else write(stdout,*) '-- Total charge --' write(stdout,'(2a11,a13)') '--- z, Ang','n(z)' endif do iz = 1, dfftp%nr3 write(stdout,'(5f12.6)') zdata(iz), (rho_scatt(iz,ipol), ipol = 1, nspin0) do ipol = 1, nspin0 mag(ipol) = mag(ipol) + rho_scatt(iz,ipol) enddo enddo mag(:) = mag(:) / dfftp%nr3 * at(3,3) * alat if (noncolin) then write(stdout,'(''Nelec and Magn. Moment '',4f12.6)') (mag(ipol), ipol = 1, nspin0) else write(stdout,'(''Nelec '',f12.6)') (mag(ipol), ipol = 1, nspin0) endif endif !-- !--- 3D output for XCRYSDENS plot IF (lorb3d.and.ionode) THEN do ichan = 1, nchan ounit = 34 !-- Filename ! if (left_to_right) then filename='wfc_lr_k' else filename='wfc_rl_k' endif c_tab = 9 IF (ik>99) THEN write(filename( c_tab : c_tab+2 ),'(i3)') ik c_tab = c_tab + 3 ELSEIF (ik>9) THEN write(filename( c_tab : c_tab+1 ),'(i2)') ik c_tab = c_tab + 2 ELSE write(filename( c_tab : c_tab ),'(i1)') ik c_tab = c_tab + 1 ENDIF WRITE (filename(c_tab:c_tab),'(a1)') 'e' c_tab = c_tab + 1 IF (ien>99) THEN write(filename( c_tab : c_tab+2 ),'(i3)') ien c_tab = c_tab + 3 ELSEIF (ien>9) THEN write(filename( c_tab : c_tab+1 ),'(i2)') ien c_tab = c_tab + 2 ELSE write(filename( c_tab : c_tab ),'(i1)') ien c_tab = c_tab + 1 ENDIF WRITE (filename(c_tab:c_tab),'(a1)') 'n' c_tab = c_tab + 1 IF (ichan>99) THEN write(filename( c_tab : c_tab+2 ),'(i3)') ichan c_tab = c_tab + 3 ELSEIF (ichan>9) THEN write(filename( c_tab : c_tab+1 ),'(i2)') ichan c_tab = c_tab + 2 ELSE write(filename( c_tab : c_tab ),'(i1)') ichan c_tab = c_tab + 1 ENDIF !-- filename=TRIM(filename) OPEN (UNIT=ounit, FILE=filename, FORM='formatted', & STATUS='unknown', ERR=100, IOSTAT=ios) 100 CALL errore('write_states','opening file'//filename,ABS(ios)) call xsf_struct (alat, at, nat, tau, atm, ityp, ounit) ix = 1 IF (noncolin.AND.domag) ix = nspin do ipol = 1, ix do ij = 1, dfftp%nr1*dfftp%nr2*dfftp%nr3 aux_plot(ij) = spin_mag(ipol,ichan,ij) enddo call xsf_fast_datagrid_3d & (aux_plot, dfftp%nr1, dfftp%nr2, dfftp%nr3, dfftp%nr1, dfftp%nr2, dfftp%nr3, at, alat, ounit) enddo CLOSE(ounit) enddo ENDIF !--- DEALLOCATE( spin_mag ) DEALLOCATE( zdata ) DEALLOCATE( aux_plot ) return end subroutine scat_states_plot SUBROUTINE scat_states_comp(nchan, nrzp, norb, nocros, taunew, vec, & veceig, spin_mag_tot, norm_flag, left_to_right) ! ! Calculates the charge and spin densities of scattering states. ! USE kinds, ONLY : DP USE constants, ONLY : tpi USE noncollin_module, ONLY : noncolin, npol use lsda_mod, only : nspin USE mp_global, ONLY : nproc_pool, me_pool, intra_pool_comm USE mp, ONLY : mp_sum USE fft_base, ONLY : dffts, grid_gather, dfftp USE cond, ONLY : ngper, newbg, intw1, intw2, & nl_2ds, nl_2d, korbl, korbr, funz0, kfunl, xyk, ikind, & n2d, kvall USE realus_scatt USE cell_base, ONLY : omega USE scf, ONLY : rho USE uspp_param,ONLY : upf, nhm, nh USE uspp, ONLY : nkb, vkb, becsum USE ions_base, ONLY : ityp, zv, nat, ntyp => nsp, tau, atm USE fft_scalar,ONLY : cft_2xy USE splinelib, ONLY : spline, splint ! USE becmod, ONLY : bec_type, becp IMPLICIT NONE INTEGER :: nocros, nchan, nrzp, norb, irun, nrun COMPLEX(DP) :: x1, vec(4*n2d+npol*(norb+2*nocros),nchan), veceig(nchan,nchan) LOGICAL :: norm_flag, left_to_right INTEGER :: ik, ig, ir, mu, ig1, ichan, ichan1, ipol, iat, ih, jh, ijh, np INTEGER :: iorb, iorb1 REAL(DP) :: r_aux1, r_aux2, r_aux3, taunew(4,norb) COMPLEX(DP), PARAMETER :: one=(1.d0,0.d0), zero=(0.d0,0.d0) REAL(DP) :: spin_mag_tot(nspin,nchan,dfftp%nr1*dfftp%nr2*dfftp%nr3) INTEGER :: is, js, ix, jx COMPLEX(DP), ALLOCATABLE :: fung(:), amat(:,:), aux_proc(:,:), & becsum_nc(:,:,:,:), vec1(:), kfunz(:,:,:) COMPLEX(DP), ALLOCATABLE :: funr(:) REAL(DP), ALLOCATABLE :: spin_mag(:,:), becsum_orig(:,:,:) REAL(DP), ALLOCATABLE :: xdata(:), xdatax(:), ydata(:), ydatax(:), y2d(:) INTEGER, ALLOCATABLE :: ipiv(:), ind(:) ALLOCATE( ind(nat) ) ALLOCATE( fung(ngper) ) ALLOCATE( funr(dfftp%nr1*dfftp%nr2) ) ALLOCATE( aux_proc(dfftp%nr1*dfftp%nr2*nrzp,npol) ) ALLOCATE( amat(norb*npol,norb*npol) ) ALLOCATE( vec1(norb*npol) ) ALLOCATE( ipiv(norb*npol) ) ALLOCATE( spin_mag(dfftp%nr1x*dfftp%nr2x*dfftp%nr3x,nspin) ) ALLOCATE( xdata(dffts%nr3+1) ) ALLOCATE( ydata(dffts%nr3+1) ) ALLOCATE( xdatax(dfftp%nr3) ) ALLOCATE( ydatax(dfftp%nr3) ) ALLOCATE( y2d(dffts%nr3+1) ) IF (noncolin) ALLOCATE(becsum_nc(nhm*(nhm+1)/2,nat,npol,npol)) ALLOCATE( becsum_orig(nhm*(nhm+1)/2,nat,nspin) ) ALLOCATE( kfunz(n2d,nchan,nrzp) ) !--- PS functions for all channels kfunz(n2d, nchan, nrzp) do ik = 1, nrzp CALL zgemm('n', 'n', n2d, nchan, 2*n2d+npol*norb, one, funz0(1,1,ik), & n2d, vec, 4*n2d+npol*(norb+2*nocros), zero, kfunz(1,1,ik), n2d) enddo !--- !-- Relation between PW atom and PWCOND (first) orbital, iat --> ind(iat) ind = 0 do iat = 1, nat np = ityp(iat) if (upf(np)%tvanp) then r_aux1 = 1.d0 iorb = 0 do while (r_aux1.gt.1.d-6) iorb = iorb + 1 r_aux1 = (taunew(1,iorb)-tau(1,iat))**2+(taunew(2,iorb)-tau(2,iat))**2+& (taunew(3,iorb)-tau(3,iat))**2 enddo ind(iat) = iorb ! write(6,*) '...', iat, ind(iat) endif enddo !-- call realus_scatt_0() !-------- ! Constructs n(r) and m(r) for all propagating channels DO ichan = 1, nchan !--------- ! constructs nonlocal coefficients ! if(ikind.eq.0) then if (left_to_right) then ichan1 = ichan else ichan1 = n2d + npol*nocros + ichan endif endif vec1 = 0.d0 !--- inside orbitals do iorb = npol*nocros+1, npol*(norb-nocros) do ir=1, 2*n2d vec1(iorb)=vec1(iorb)+ & intw1(iorb,ir)*vec(ir,ichan) enddo do ir=1, norb*npol vec1(iorb)=vec1(iorb)+ & intw2(iorb,ir)*vec(2*n2d+ir,ichan) enddo enddo !--- right-crossing orbitals if(ikind.eq.0) then do iorb = 1, npol*nocros vec1(npol*(norb-nocros)+iorb) = korbr(iorb,ichan1) enddo else do iorb=1, npol*nocros iorb1 = npol*(norb-nocros)+iorb do ig=1, n2d+npol*nocros vec1(iorb1)=vec1(iorb1) + korbr(iorb,ig)*& vec(3*n2d+npol*(norb+nocros)+ig,ichan) enddo enddo endif !--- left-crossing orbitals if(ikind.eq.0) then do iorb=1, npol*nocros vec1(iorb) = korbl(iorb,ichan1) enddo else !-- reflected part do ig=1, n2d+npol*nocros do iorb=1, npol*nocros vec1(iorb)=vec1(iorb) + korbl(iorb,n2d+npol*nocros+ig)*& vec(2*n2d+npol*norb+ig,ichan) enddo enddo !-- incident part if(left_to_right) then do iorb=1, npol*nocros do ig=1, nchan vec1(iorb)=vec1(iorb) + korbl(iorb,ig)*& veceig(ig,ichan) enddo enddo else do iorb=1, npol*nocros iorb1 = npol*(norb-nocros)+iorb do ig=1, nchan vec1(iorb1)=vec1(iorb1) + korbr(iorb,n2d+npol*nocros+ig)*& veceig(ig,ichan) enddo enddo endif !--- endif !---------- !---------- ! Construct becsum_orig and becsum for original atom and for its copy ! in the z direction if the atom crosses the cell boundary becsum = 0.d0 becsum_orig = 0.d0 do iat = 1, nat np = ityp(iat) if (upf(np)%tvanp) then iorb = (ind(iat)-1)*npol + 1 nrun = 1 !-- crossing orbs need 2 runs (for the original and copy atomic positions) if (iorb.le.nocros*npol.or.iorb.gt.(norb-nocros)*npol) nrun = 2 !-- do irun = 1, nrun ijh = 1 do ih = 1, nh(np) if(noncolin) then DO is=1,npol DO js=1,npol becsum_nc(ijh,iat,is,js) = & CONJG(vec1(iorb-1+npol*(ih-1)+is)) * & vec1(iorb-1+npol*(ih-1)+js) END DO END DO else becsum(ijh,iat,1) = DBLE(CONJG(vec1(iorb-1+ih))*vec1(iorb-1+ih)) endif ijh = ijh + 1 do jh = ih+1, nh(np) if (noncolin) THEN DO is=1,npol DO js=1,npol becsum_nc(ijh,iat,is,js) = & CONJG(vec1(iorb-1+npol*(ih-1)+is)) * & vec1(iorb-1+npol*(jh-1)+js) END DO END DO else becsum(ijh,iat,1) = 2.d0*DBLE(CONJG(vec1(iorb-1+ih))*vec1(iorb-1+jh)) endif ijh = ijh + 1 enddo enddo IF (noncolin) THEN IF (upf(np)%has_so) THEN CALL transform_becsum_so(becsum_nc,becsum,iat) ELSE CALL transform_becsum_nc(becsum_nc,becsum,iat) ENDIF ENDIF !-- fill in the original atomic position (becsum_orig) if (irun.eq.1) then do is = 1, nhm*(nhm+1)/2 do js = 1, nspin becsum_orig(is,iat,js) = becsum(is,iat,js) becsum(is,iat,js) = 0.d0 enddo enddo endif !-- another run for the copy (becsum) if (nrun.eq.2.and.irun.eq.1) then IF (iorb.le.nocros*npol) THEN iorb = iorb + (norb-nocros)*npol ELSE iorb = iorb - (norb-nocros)*npol ENDIF endif enddo endif enddo !------------- !---------- ! compute and collect the densities from CPUs ! spin_mag = 0.d0 rho%of_r(:,:) = 0.d0 call realus_scatt_1(becsum_orig) do ipol = 1, nspin #ifdef __MPI CALL grid_gather (rho%of_r(:,ipol),spin_mag(:,ipol)) #else do ig = 1, dfftp%nnr spin_mag(ig,ipol) = rho%of_r(ig,ipol) enddo #endif enddo ! noaug ! spin_mag = 0.d0 !--- !-- Pseudo wave function in the real space DO ik=1,nrzp DO ipol=1,npol fung=(0.d0,0.d0) DO ig=1,ngper ig1=ig+(ipol-1)*ngper DO mu=1,n2d fung(ig)=fung(ig) + kfunz(mu,ichan,ik) * newbg(ig1,mu) END DO END DO funr=(0.d0,0.d0) DO ig=1,ngper funr(nl_2d(ig))=fung(ig) END DO call cft_2xy(funr, 1, dfftp%nr1, dfftp%nr2, dfftp%nr1, dfftp%nr2, 1) DO ix=1,dfftp%nr1 DO jx=1,dfftp%nr2 ir=ix + (jx - 1) * dfftp%nr1 + (ik - 1) * dfftp%nr1 * dfftp%nr2 ig=ix+(jx-1)*dfftp%nr1 aux_proc(ir,ipol) = funr(ig) END DO END DO END DO END DO !-- !---------- ! calculates PS density and spin magnetization rho%of_r(:,:) = 0.d0 do ik = 1, nrzp DO ix=1,dfftp%nr1 DO jx=1,dfftp%nr2 ig=ix + (jx - 1) * dfftp%nr1 + (ik - 1) * dfftp%nr1 * dfftp%nr2 ig1=ix + (jx - 1) * dfftp%nr1x + (ik - 1) * dfftp%nr1x * dfftp%nr2x rho%of_r(ig1,1) = DBLE(aux_proc(ig,1))**2+AIMAG(aux_proc(ig,1))**2 IF (noncolin) THEN rho%of_r(ig1,2) = 2.D0*(DBLE(aux_proc(ig,1))*DBLE(aux_proc(ig,2)) + & AIMAG(aux_proc(ig,1))*AIMAG(aux_proc(ig,2))) rho%of_r(ig1,3) = 2.D0*(DBLE(aux_proc(ig,1))*AIMAG(aux_proc(ig,2)) - & DBLE(aux_proc(ig,2))*AIMAG(aux_proc(ig,1))) rho%of_r(ig1,4) = DBLE(aux_proc(ig,1))**2+AIMAG(aux_proc(ig,1))**2 - & DBLE(aux_proc(ig,2))**2-AIMAG(aux_proc(ig,2))**2 ENDIF enddo enddo enddo !---------- !------- ! collecting the density and magnetizations on fine mesh r_aux1 = 1.d0/dffts%nr3 do ig = 1, dffts%nr3+1 xdata(ig) = r_aux1*(ig-1) enddo r_aux2 = 1.d0/dfftp%nr3 do ig = 1, dfftp%nr3 xdatax(ig) = r_aux2*(ig-1) enddo if(me_pool.eq.0) then ik = 0 else ik = SUM(dffts%npp(1:me_pool)) endif do ipol = 1, nspin DO ix = 1, dfftp%nr1 DO jx = 1, dfftp%nr2 ydata = 0.d0 do ig = 1, nrzp ig1=ix + (jx - 1) * dfftp%nr1x + (ig - 1) * dfftp%nr1x * dfftp%nr2x ydata(ik+ig) = rho%of_r(ig1,ipol) enddo CALL mp_sum(ydata, intra_pool_comm ) if(ikind.eq.0) then ydata(dffts%nr3+1) = ydata(1) else ydata(dffts%nr3+1) = 2.d0*ydata(dffts%nr3)-ydata(dffts%nr3-1) endif r_aux3 = 0.d0 CALL spline( xdata, ydata, 0.d0, r_aux3, y2d ) do ig = 1, dfftp%nr3 ydatax(ig) = splint( xdata, ydata, y2d, xdatax(ig) ) enddo do ig = 1, dfftp%nr3 ig1=ix + (jx - 1) * dfftp%nr1x + (ig - 1) * dfftp%nr1x * dfftp%nr2x spin_mag(ig1,ipol) = spin_mag(ig1,ipol) + ydatax(ig) enddo END DO END DO enddo !------- !------- ! Normalization IF (norm_flag) THEN r_aux1 = SUM(spin_mag(:,1)) r_aux1 = r_aux1*omega/(dfftp%nr1*dfftp%nr2*dfftp%nr3) r_aux1 = 1.d0/r_aux1 CALL dscal(dfftp%nr1x*dfftp%nr2x*dfftp%nr3x*nspin,r_aux1,spin_mag,1) END IF !------- !---- ! save in the spin_mag_tot array DO ix = 1, dfftp%nr1 DO jx = 1, dfftp%nr2 do ig = 1, dfftp%nr3 ir = ix + (jx - 1) * dfftp%nr1 + (ig - 1) * dfftp%nr1 * dfftp%nr2 ig1= ix + (jx - 1) * dfftp%nr1x + (ig - 1) * dfftp%nr1x * dfftp%nr2x do ipol = 1, nspin spin_mag_tot(ipol,ichan,ir) = spin_mag(ig1,ipol) enddo enddo ENDDO ENDDO !---- END DO !------------ ichan loop DEALLOCATE(ind) DEALLOCATE(funr) DEALLOCATE(fung) DEALLOCATE(kfunz) DEALLOCATE(amat) DEALLOCATE(vec1) DEALLOCATE(ipiv) DEALLOCATE(aux_proc) DEALLOCATE(spin_mag) IF (noncolin) DEALLOCATE(becsum_nc) DEALLOCATE( becsum_orig ) DEALLOCATE( xdata, ydata, y2d ) DEALLOCATE( xdatax, ydatax ) RETURN END SUBROUTINE scat_states_comp PWCOND/src/cond_out.f900000644000077300007730000001401712341371504015264 0ustar giannozzgiannozz! ! Copyright (C) 2003 A. Smogunov ! This file is distributed under the terms of the ! 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 cond_out () USE io_global, ONLY : stdout USE ions_base, ONLY: atm USE lsda_mod, ONLY: nspin USE noncollin_module, ONLY : noncolin, npol USE spin_orb, ONLY : lspinorb, domag USE cond !--------------------------- ! Some output !--------------------------- implicit none integer :: iorb, ipol, k write(stdout,'(''----- General information -----'')') write(stdout,*) if(ikind.eq.0) then write(stdout,'(''----- Complex band structure calculation -----'')') elseif(ikind.eq.1) then write(stdout,'(''--- T calc. with identical leads (ikind=1) --- '')') elseif(ikind.eq.2) then write(stdout,'(''--- T calc. with different leads (i2) --- '')') endif if(nspin.eq.2) then write(stdout,'(/,9x, ''LSDA calculations, spin index ='',i6)') iofspin endif if(nspin.eq.4) 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,'(/,9x, ''Noncollinear calculations'')') endif endif write (stdout, 300) nrx, nry, nz1 300 format (/,5x, & & 'nrx = ',i12,/,5x, & & 'nry = ',i12,/,5x, & & 'nz1 = ',i12,/,5x) write (stdout, 301) energy0, denergy, nenergy, ecut2d, ewind, epsproj 301 format (/,5x, & & 'energy0 = ',1pe15.1,/,5x, & & 'denergy = ',1pe15.1,/,5x, & & 'nenergy = ',i10,/,5x, & & 'ecut2d = ',1pe15.1,/,5x, & & 'ewind = ',1pe15.1,/,5x, & & 'epsproj = ',1pe15.1,/,5x) ! ! Information about the k points ! WRITE( stdout, '(/5x,"number of k_|| points=",i5)') nkpts WRITE( stdout, '(23x,"cryst. coord. ")') DO k = 1, nkpts WRITE( stdout, '(8x,"k(",i5,") = (",2f12.7,"), wk =",f12.7)') k, & (xyk (ipol, k) , ipol = 1, 2) , wkpt (k) ENDDO IF (start_k.GT.1 .OR. last_k.LT.nkpts) & WRITE(stdout,'(5x,"WARNING: computing from k(",i5,") to k(",i5,")"/)') & start_k, last_k if(ikind.eq.1) then write(stdout,'(''----- Information about left/right lead -----'')') else write(stdout,'(''----- Information about left lead ----- '')') endif write (stdout, 200) nocrosl, noinsl, norbl, norbf, nrzl 200 format (/,5x, & & 'nocros = ',i12,/,5x, & & 'noins = ',i12,/,5x, & & 'norb = ',i12,/,5x, & & 'norbf = ',i12,/,5x, & & 'nrz = ',i12,/,5x) write(stdout, '(6x,''iorb type ibeta ang. mom.'',3x, & & ''m position (alat)'')') write(stdout,'(5x,i4,4x,i5,5x,i3,6x,i3,6x,i3,'' taunew('', & & i4,'')=('',3f8.4,'')'')') & & ( iorb,tblml(1,iorb), tblml(2,iorb), tblml(3,iorb),& & tblml(4,iorb), iorb, & & (taunewl(ipol,iorb),ipol=1,3), iorb=1, norbl ) if(norbl.le.80) then write(stdout,'(4x,''k slab'',3x,'' z(k) z(k+1)'', & & 5x,''crossing(iorb=1,norb)'')') do k=1, nrzl write(stdout,'(2x,i3,2x,3f7.4,3x,80i1)') & k,zl(k),zl(k+1),zl(k+1)-zl(k),(crosl(iorb,k),iorb=1,norbl) enddo endif if(ikind.eq.2) then write(stdout,'(''----- Information about right lead -----'')') write (stdout, 200) nocrosr, noinsr, norbr, norbf, nrzr write(stdout, '(6x,''iorb type ibeta ang. mom.'',3x, & & ''m position (alat)'')') write(stdout,'(5x,i4,4x,i5,5x,i3,6x,i3,6x,i3,'' taunew('', & & i4,'')=('',3f8.4,'')'')') & & ( iorb,tblmr(1,iorb), tblmr(2,iorb), tblmr(3,iorb),& & tblmr(4,iorb), iorb, & & (taunewr(ipol,iorb),ipol=1,3), iorb=1, norbr ) if(norbr.le.80) then write(stdout,'(4x,''k slab'',3x,'' z(k) z(k+1)'', & & 5x,''crossing(iorb=1,norb)'')') do k=1, nrzr write(stdout,'(2x,i3,2x,3f7.4,3x,80i1)') & k,zr(k),zr(k+1),zr(k+1)-zr(k),(crosr(iorb,k),iorb=1,norbr) enddo endif endif if(ikind.gt.0) then write(stdout,'(''----- Information about scattering region -----'')') write (stdout, 201) noinss, norbs, norbf, nrzs 201 format (/,5x, & & 'noins = ',i12,/,5x, & & 'norb = ',i12,/,5x, & & 'norbf = ',i12,/,5x, & & 'nrz = ',i12,/,5x) write(stdout, '(6x,''iorb type ibeta ang. mom.'',3x, & & ''m position (alat)'')') write(stdout,'(5x,i4,4x,i5,5x,i3,6x,i3,6x,i3,'' taunew('', & & i4,'')=('',3f8.4,'')'')') & & ( iorb,tblms(1,iorb), tblms(2,iorb), tblms(3,iorb),& & tblms(4,iorb), iorb, & & (taunews(ipol,iorb),ipol=1,3), iorb=1, norbs ) if(norbs.le.80) then write(stdout,'(4x,''k slab'',3x,'' z(k) z(k+1)'', & & 5x,''crossing(iorb=1,norb)'')') do k=1, nrzs write(stdout,'(2x,i3,2x,3f7.4,3x,80i1)') & k,zs(k),zs(k+1),zs(k+1)-zs(k),(cross(iorb,k),iorb=1,norbs) enddo endif endif return end subroutine cond_out PWCOND/src/local_set.f900000644000077300007730000000104412341371504015413 0ustar giannozzgiannozz! ! Copyright (C) 2003 A. Smogunov ! This file is distributed under the terms of the ! 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 local_set(n1, n2, n3, n4, n5, n6, n7, n8) ! ! To set up the number of all the orbitals to be 0 for ! local potential calculations ! implicit none integer :: n1, n2, n3, n4, n5, n6, n7, n8 n1 = 0 n2 = 0 n3 = 0 n4 = 0 n5 = 0 n6 = 0 n7 = 0 n8 = 0 return end subroutine local_set PWCOND/src/integrals.f900000644000077300007730000000662312341371504015446 0ustar giannozzgiannozz! ! Copyright (C) 2003 A. Smogunov ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! Optimized Aug. 2004 (ADC) ! ! function int1d(fun, zk, dz, dz1, nz1, tpiba, sign) ! ! This function computes the integral of beta function with the ! exponential ! USE kinds, only : DP implicit none integer :: & ik, & ! counter on slab points nz1, & ! input: the number of integration points sign ! input: the sign of the exponential real(DP), parameter :: eps=1.d-8 real(DP) :: tpi, dz, dz1, tpiba complex(DP), parameter :: cim = (0.d0,1.d0) complex(DP) :: & zk, & ! the exponential k fun(nz1), & ! the beta function on the slab points fact,fact0, & ! auxiliary arg, & ! auxiliary int1d ! output: the value of the integral tpi = 8.d0*atan(1.d0) int1d = (0.d0,0.d0) arg = sign*tpi*cim*zk*dz1 fact0=exp(arg) fact=fact0 do ik=1, nz1 int1d = int1d+CONJG(fun(ik))*fact fact=fact*fact0 enddo if (abs(DBLE(zk))+abs(AIMAG(zk)).gt.eps) then int1d =-sign*cim*int1d*(1.d0-exp(-arg))/(zk*tpiba) if (sign.lt.0) int1d=int1d*exp(tpi*cim*zk*dz) else int1d = int1d*dz1/tpiba*tpi endif return end function int1d !----------------------------------- ! function int2d(fun1, fun2, int1, int2, fact1, fact2, zk, dz1, tpiba, nz1 ) ! ! This function computes the 2D integrals of beta functions with ! exponential ! USE kinds, only : DP USE constants, ONLY : tpi implicit none integer :: & nz1, & ! number of points for the slab integration ik ! counters on the slab points real(DP), parameter :: eps=1.d-8 real(DP) :: dz1, tpiba complex(DP), parameter :: cim=(0.d0,1.d0), one=(1.d0,0.d0) complex(DP) :: & fun1(nz1), fun2(nz1), & ! the two arrays to be integrated int1(nz1), int2(nz1), & ! auxiliary arrays for integration fact1(nz1), fact2(nz1),& s1, s2, s3, ff, & ! auxiliary for integration fact,fact0, & ! auxiliary f1, f2, zk, & ! the complex k of the exponent int2d ! output: the result of the integration s1=(0.d0,0.d0) s2=(0.d0,0.d0) s3=(0.d0,0.d0) ! ! integral for i > = j ! fact=fact1(1) fact0=fact2(1) do ik=1, nz1 ff=CONJG(fun1(ik)) s1=s1+int1(ik)*ff*fact1(ik) s2=s2+int2(ik)*ff*fact2(ik) s3=s3+fun2(ik)*ff enddo ! ! complete integral ! f1=cim*zk*dz1*tpi f2=one/(zk*tpiba)**2 if (abs(f1).gt.eps) then int2d=((1.d0-fact+f1)*s3*2.d0+(2.d0-fact-fact0)*(s1+s2))*f2 else int2d=(s1+s2+s3)*(dz1*tpi/tpiba)**2 endif return end function int2d subroutine setint(fun,int1,int2,fact1,fact2,nz1) USE kinds, only : DP implicit none integer :: & nz1, & ! number of points for the slab integration ik ! counters on the slab points complex(DP) :: & fun(nz1), & ! the arrays to be integrated int1(nz1), int2(nz1), & ! auxiliary arrays for integration fact1(nz1), fact2(nz1) ! ! int1(1)=(0.d0, 0.d0) int2(nz1)=(0.d0, 0.d0) do ik=2, nz1 int1(ik)=int1(ik-1)+fun(ik-1)*fact2(ik-1) enddo do ik=nz1-1,1,-1 int2(ik)=int2(ik+1)+fun(ik+1)*fact1(ik+1) enddo return end subroutine setint PWCOND/src/make.depend0000644000077300007730000001616512341371504015236 0ustar giannozzgiannozzallocate_cond.o : ../../Modules/fft_base.o allocate_cond.o : ../../Modules/noncol.o allocate_cond.o : ../../PW/src/pwcom.o allocate_cond.o : condcom.o bessj.o : ../../Modules/kind.o compbs.o : ../../Modules/cell_base.o compbs.o : ../../Modules/constants.o compbs.o : ../../Modules/ions_base.o compbs.o : ../../Modules/noncol.o compbs.o : ../../PW/src/pwcom.o compbs.o : condcom.o compbs_2.o : ../../Modules/kind.o cond_out.o : ../../Modules/io_global.o cond_out.o : ../../Modules/ions_base.o cond_out.o : ../../Modules/noncol.o cond_out.o : ../../PW/src/pwcom.o cond_out.o : condcom.o cond_restart.o : ../../Modules/io_files.o cond_restart.o : ../../Modules/io_global.o cond_restart.o : ../../Modules/kind.o cond_restart.o : ../../Modules/mp.o cond_restart.o : ../../Modules/mp_global.o cond_restart.o : ../../Modules/parser.o cond_restart.o : ../../Modules/version.o cond_restart.o : ../../Modules/xml_io_base.o cond_restart.o : ../../iotk/src/iotk_module.o cond_restart.o : condcom.o condcom.o : ../../Modules/kind.o condcom.o : ../../Modules/parameters.o condcom.o : ../../Modules/radial_grids.o condmain.o : ../../Modules/mp_global.o do_cond.o : ../../Modules/cell_base.o do_cond.o : ../../Modules/check_stop.o do_cond.o : ../../Modules/constants.o do_cond.o : ../../Modules/environment.o do_cond.o : ../../Modules/input_parameters.o do_cond.o : ../../Modules/io_files.o do_cond.o : ../../Modules/io_global.o do_cond.o : ../../Modules/ions_base.o do_cond.o : ../../Modules/mp.o do_cond.o : ../../Modules/mp_global.o do_cond.o : ../../Modules/mp_world.o do_cond.o : ../../Modules/noncol.o do_cond.o : ../../Modules/paw_variables.o do_cond.o : ../../Modules/recvec.o do_cond.o : ../../Modules/uspp.o do_cond.o : ../../PW/src/ldaU.o do_cond.o : ../../PW/src/paw_onecenter.o do_cond.o : ../../PW/src/pwcom.o do_cond.o : ../../PW/src/symm_base.o do_cond.o : cond_restart.o do_cond.o : condcom.o eigenchnl.o : ../../Modules/kind.o form_zk.o : ../../Modules/kind.o four.o : ../../Modules/cell_base.o four.o : ../../Modules/constants.o four.o : ../../Modules/kind.o four.o : ../../Modules/radial_grids.o four.o : condcom.o free_mem.o : condcom.o gep_x.o : ../../Modules/kind.o gep_x.o : condcom.o gramsh.o : ../../Modules/kind.o hev_ab.o : ../../Modules/kind.o init_cond.o : ../../Modules/atom.o init_cond.o : ../../Modules/cell_base.o init_cond.o : ../../Modules/fft_base.o init_cond.o : ../../Modules/io_global.o init_cond.o : ../../Modules/ions_base.o init_cond.o : ../../Modules/kind.o init_cond.o : ../../Modules/noncol.o init_cond.o : ../../Modules/uspp.o init_cond.o : ../../PW/src/pwcom.o init_cond.o : condcom.o init_gper.o : ../../Modules/cell_base.o init_gper.o : ../../Modules/fft_base.o init_gper.o : ../../Modules/io_global.o init_gper.o : ../../Modules/noncol.o init_gper.o : condcom.o init_orbitals.o : ../../Modules/atom.o init_orbitals.o : ../../Modules/ions_base.o init_orbitals.o : ../../Modules/kind.o init_orbitals.o : ../../Modules/noncol.o init_orbitals.o : ../../Modules/uspp.o init_orbitals.o : ../../PW/src/pwcom.o init_orbitals.o : condcom.o integrals.o : ../../Modules/constants.o integrals.o : ../../Modules/kind.o jbloch.o : ../../Modules/kind.o jbloch.o : ../../Modules/noncol.o jbloch.o : condcom.o kbloch.o : ../../Modules/constants.o kbloch.o : ../../Modules/kind.o local.o : ../../Modules/cell_base.o local.o : ../../Modules/constants.o local.o : ../../Modules/io_files.o local.o : ../../Modules/io_global.o local.o : ../../Modules/kind.o local.o : ../../Modules/mp.o local.o : ../../Modules/mp_pools.o local.o : ../../Modules/mp_world.o local.o : ../../Modules/noncol.o local.o : ../../Modules/parallel_include.o local.o : condcom.o openfil_cond.o : ../../Modules/control_flags.o openfil_cond.o : ../../Modules/io_files.o openfil_cond.o : ../../Modules/io_global.o openfil_cond.o : ../../Modules/kind.o openfil_cond.o : ../../Modules/mp_global.o openfil_cond.o : ../../Modules/noncol.o openfil_cond.o : ../../PW/src/buffers.o openfil_cond.o : ../../PW/src/pwcom.o plus_u_setup.o : ../../Modules/atom.o plus_u_setup.o : ../../Modules/cell_base.o plus_u_setup.o : ../../Modules/constants.o plus_u_setup.o : ../../Modules/io_global.o plus_u_setup.o : ../../Modules/ions_base.o plus_u_setup.o : ../../Modules/kind.o plus_u_setup.o : ../../Modules/noncol.o plus_u_setup.o : ../../Modules/radial_grids.o plus_u_setup.o : ../../Modules/uspp.o plus_u_setup.o : ../../PW/src/ldaU.o plus_u_setup.o : ../../PW/src/scf_mod.o plus_u_setup.o : condcom.o poten.o : ../../Modules/cell_base.o poten.o : ../../Modules/constants.o poten.o : ../../Modules/fft_base.o poten.o : ../../Modules/fft_scalar.o poten.o : ../../Modules/io_global.o poten.o : ../../Modules/mp.o poten.o : ../../Modules/mp_world.o poten.o : ../../Modules/noncol.o poten.o : ../../PW/src/scf_mod.o poten.o : condcom.o print_clock_pwcond.o : ../../Modules/io_global.o print_clock_pwcond.o : ../../Modules/mp_world.o print_clock_pwcond.o : condcom.o realus_scatt.o : ../../Modules/cell_base.o realus_scatt.o : ../../Modules/constants.o realus_scatt.o : ../../Modules/fft_base.o realus_scatt.o : ../../Modules/ions_base.o realus_scatt.o : ../../Modules/mp_global.o realus_scatt.o : ../../Modules/noncol.o realus_scatt.o : ../../Modules/uspp.o realus_scatt.o : ../../PW/src/pwcom.o realus_scatt.o : ../../PW/src/realus.o realus_scatt.o : ../../PW/src/scf_mod.o rotproc.o : ../../Modules/kind.o rotproc.o : ../../Modules/mp.o rotproc.o : ../../Modules/mp_pools.o rotproc.o : ../../Modules/mp_world.o rotproc.o : ../../Modules/noncol.o rotproc.o : ../../Modules/parallel_include.o rotproc.o : condcom.o save_cond.o : ../../Modules/cell_base.o save_cond.o : ../../Modules/kind.o save_cond.o : ../../Modules/noncol.o save_cond.o : ../../Modules/parameters.o save_cond.o : ../../Modules/radial_grids.o save_cond.o : ../../PW/src/pwcom.o save_cond.o : condcom.o scat_states_plot.o : ../../Modules/cell_base.o scat_states_plot.o : ../../Modules/constants.o scat_states_plot.o : ../../Modules/fft_base.o scat_states_plot.o : ../../Modules/fft_scalar.o scat_states_plot.o : ../../Modules/io_global.o scat_states_plot.o : ../../Modules/ions_base.o scat_states_plot.o : ../../Modules/kind.o scat_states_plot.o : ../../Modules/mp.o scat_states_plot.o : ../../Modules/mp_global.o scat_states_plot.o : ../../Modules/noncol.o scat_states_plot.o : ../../Modules/splinelib.o scat_states_plot.o : ../../Modules/uspp.o scat_states_plot.o : ../../PW/src/pwcom.o scat_states_plot.o : ../../PW/src/scf_mod.o scat_states_plot.o : condcom.o scat_states_plot.o : realus_scatt.o scatter_forw.o : ../../Modules/cell_base.o scatter_forw.o : ../../Modules/constants.o scatter_forw.o : ../../Modules/mp_global.o scatter_forw.o : ../../Modules/noncol.o scatter_forw.o : ../../Modules/parameters.o scatter_forw.o : ../../Modules/radial_grids.o scatter_forw.o : condcom.o summary_band.o : ../../Modules/io_global.o summary_band.o : ../../Modules/noncol.o summary_band.o : condcom.o summary_tran.o : ../../Modules/cell_base.o summary_tran.o : ../../Modules/kind.o summary_tran.o : ../../PW/src/symm_base.o summary_tran.o : condcom.o sunitary.o : ../../Modules/io_global.o sunitary.o : ../../Modules/kind.o transmit.o : ../../Modules/io_global.o transmit.o : ../../Modules/noncol.o transmit.o : ../../PW/src/pwcom.o transmit.o : condcom.o PWCOND/src/condmain.f900000644000077300007730000000131612341371504015240 0ustar giannozzgiannozz! ! Copyright (C) 2003-2009 A. Smogunov ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! Main program for conductance calculation. ! This program generalizes to US-PP the method of Choi and Ihm ! ( PRB 59, 2267 (1999) ). ! The ballistic conductance G is calculated via the ! Landauer formula ( G=e^2/h T ), where the total ! transmission T is obtained by solving the scattering ! problem. program pwcond USE mp_global, ONLY: mp_global_end logical :: alldone call do_cond (alldone) #ifdef __MPI CALL mp_global_end() #endif STOP end program pwcond PWCOND/src/allocate_cond.f900000644000077300007730000000453112341371504016241 0ustar giannozzgiannozz! ! Copyright (C) 2003 A. Smogunov ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! Generalized to spinor wavefunctions and spin-orbit Oct. 2004 (ADC). ! subroutine allocate_cond ! ! This subroutine allocates some needed variables ! USE fft_base, ONLY : dfftp use lsda_mod, ONLY : nspin USE noncollin_module, ONLY : npol use cond implicit none allocate( newbg(ngper*npol, n2d) ) allocate( psiperl( n2d, n2d, nrzpl ) ) allocate( zkl( n2d, nrzpl ) ) allocate( zkrl( n2d, nrzpl ) ) allocate( psipers( n2d, n2d, nrzps ) ) allocate( zks( n2d, nrzps ) ) allocate( zkrs( n2d, nrzps ) ) allocate( psiperr( n2d, n2d, nrzpr ) ) allocate( zkr( n2d, nrzpr ) ) allocate( zkrr( n2d, nrzpr ) ) allocate( fun0(n2d, 2*n2d) ) allocate( fun1(n2d, 2*n2d) ) allocate( fund0(n2d, 2*n2d) ) allocate( fund1(n2d, 2*n2d) ) IF (lorb) THEN allocate( funz0(n2d, 2*n2d+norbf*npol, MAX(nrzpl,nrzps)) ) allocate( korbl(npol*(nocrosl+noinsl), 2*(n2d+npol*nocrosl)) ) if (ikind.eq.0) then allocate( korbr(npol*nocrosl, 2*(n2d+npol*nocrosl)) ) else allocate( korbr(npol*nocrosr, 2*(n2d+npol*nocrosr)) ) endif ENDIF IF (lcharge.and..NOT.ALLOCATED(rho_scatt)) THEN allocate( rho_scatt(dfftp%nr3,nspin) ) rho_scatt(:,:) = 0.d0 ENDIF IF (norbf>0) THEN allocate( funl0(n2d, norbf*npol) ) allocate( funl1(n2d, norbf*npol) ) allocate( fundl0(n2d, norbf*npol) ) allocate( fundl1(n2d, norbf*npol) ) allocate( intw1(norbf*npol, 2*n2d) ) allocate( intw2(norbf*npol, norbf*npol) ) ENDIF allocate( kvall(2*(n2d+npol*nocrosl)) ) allocate( kfunl(n2d, 2*(n2d+npol*nocrosl)) ) allocate( kfundl(n2d, 2*(n2d+npol*nocrosl)) ) IF (nocrosl>0) THEN allocate( kintl(nocrosl*npol, 2*(n2d+npol*nocrosl)) ) allocate( kcoefl(nocrosl*npol, 2*(n2d+npol*nocrosl)) ) ENDIF if(ikind.ne.0) then allocate( kvalr(2*(n2d+npol*nocrosr)) ) allocate( kfunr(n2d, 2*(n2d+npol*nocrosr)) ) allocate( kfundr(n2d, 2*(n2d+npol*nocrosr)) ) IF (nocrosr>0) THEN allocate( kintr(nocrosr*npol, 2*(n2d+npol*nocrosr)) ) allocate( kcoefr(nocrosr*npol, 2*(n2d+npol*nocrosr)) ) ENDIF endif return end subroutine allocate_cond PWCOND/src/scatter_forw.f900000644000077300007730000003562112341371504016160 0ustar giannozzgiannozz ! ! Copyright (C) 2003 A. Smogunov ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! Optimized Aug. 2004 (ADC) ! Generalized to spinor wavefunctions and spin-orbit Oct. 2004 (ADC). ! Optimized Oct. 2006 (A. Smogunov) ! ! subroutine scatter_forw(nrz, nrzp, z, psiper, zk, norb, tblm, cros, & taunew, r, rab, betar) ! ! This subroutine computes local Phi_n and partial nonlocal Phi_alpha ! solutions of the Schrodinger equation in the region zin0) THEN ALLOCATE( w( nz1, n2d, norb*npol ) ) ALLOCATE( cix( nz1, n2d, norb*npol ) ) ALLOCATE( dix( nz1, n2d, norb*npol ) ) ALLOCATE( ci( norb*npol, n2d ) ) ALLOCATE( di( norb*npol, n2d ) ) ALLOCATE( inslab( norb ) ) ALLOCATE( f0(n2d,norb*npol) ) ALLOCATE( f1(n2d,norb*npol) ) ALLOCATE( f2(n2d,norb*npol) ) ALLOCATE( f_aux(norb*npol,n2d) ) intw1=(0.d0,0.d0) intw2=(0.d0,0.d0) END IF ! ! some orbitals relations ! do iorb=1, norb inslab(iorb) = 0 enddo do iorb = 1, norb if(inslab(iorb).eq.0.and.tblm(4,iorb).eq.1) then itt = tblm(1,iorb) nbb = tblm(2,iorb) do iorb1 = iorb, norb if(tblm(4,iorb1).eq.1.and.tblm(2,iorb1).eq.nbb) then tr = abs(taunew(3,iorb)-taunew(3,iorb1)) if(tblm(1,iorb1).eq.itt.and.tr.le.eps) then inslab(iorb1) = iorb endif endif enddo endif enddo !--- initial conditions for a_n coefficients xmat = 0.d0 do lam = n2d+1, 2*n2d xmat(lam,lam) = 1.d0 enddo !--- do k = kin, kfin kp = k-kin+1 !------ ! Start of 2D Fourier components calculations and depending ! variables ! do lam=1,n2d arg=cim*tpi*zk(lam, kp)*dz zkk(lam)=cim*zk(lam,kp)*tpiba ezk(lam)=exp(arg) emzk(lam)=exp(-arg) zk2(lam)=cim/(2.d0*zk(lam,kp)*tpiba) arg=cim*tpi*zk(lam,kp)*dz1 fact=exp(arg) factm=exp(-arg) ezk1(1,lam)=fact emzk1(1,lam)=factm do k1=2,nz1 ezk1(k1,lam)=ezk1(k1-1,lam)*fact emzk1(k1,lam)=emzk1(k1-1,lam)*factm enddo enddo if(ewind.le.100.d0) then CALL zgemm('n', 'n', ngper*npol, n2d, n2d, one, newbg, & ngper*npol, psiper(1,1,kp), n2d, zero, & psigper, ngper*npol) else psigper(:,:) = psiper(:,:,kp) endif IF (norb>0) THEN w = 0.d0 ci = 0.d0 di = 0.d0 ENDIF DO iorb=1, norb IF(cros(iorb,k).EQ.1.AND.inslab(iorb).EQ.iorb) THEN mdim = 2*tblm(3,iorb)+1 nt = tblm(1,iorb) nb = tblm(2,iorb) call four(w0, z(k), dz, tblm(1,iorb), taunew(1,iorb), & r(1,nt), rab(1,nt), betar(1,nb,nt)) DO iorb1=1, norb IF(inslab(iorb1).EQ.iorb) THEN DO ig=1, ngper tr=-tpi*ddot(2,gper(1,ig),1,taunew(1,iorb1),1) c=CMPLX(COS(tr),SIN(tr),kind=DP) DO lam=1, n2d DO is=1,npol d=CONJG(psigper(ngper*(is-1)+ig,lam))*c DO n=1, mdim DO kz=1, nz1 w(kz,lam,npol*(iorb1-2+n)+is)= & w(kz,lam,npol*(iorb1-2+n)+is)+d*w0(kz,ig,n) ENDDO ENDDO ENDDO ENDDO ENDDO ENDIF ENDDO ENDIF ENDDO DO iorb=1, norb*npol iorba=iorb IF (npol.EQ.2) iorba=(iorb+1)/2 IF (cros(iorba,k).EQ.1) THEN DO lam=1, n2d CALL setint(w(1,lam,iorb),cix(1,lam,iorb),dix(1,lam,iorb), & ezk1(1,lam), emzk1(1,lam), nz1) ENDDO ENDIF ENDDO DO iorb=1, norb*npol iorba=iorb IF (npol.EQ.2) iorba=(iorb+1)/2 IF (cros(iorba,k).EQ.1) THEN DO lam=1, n2d ci(iorb,lam)=int1d(w(1,lam,iorb), & zk(lam,kp),dz,dz1,nz1,tpiba,1) di(iorb,lam)=int1d(w(1,lam,iorb), & zk(lam,kp),dz,dz1,nz1,tpiba,-1) ENDDO DO iorb1=1, norb*npol iorb1a=iorb1 IF (npol.EQ.2) iorb1a=(iorb1+1)/2 IF (cros(iorb1a,k).EQ.1) THEN DO lam=1, n2d intw2(iorb,iorb1)=intw2(iorb,iorb1)- & int2d(w(1,lam,iorb),w(1,lam,iorb1),cix(1,lam,iorb1), & dix(1,lam,iorb1),ezk1(1,lam),emzk1(1,lam), & zk(lam,kp),dz1,tpiba,nz1)*zk2(lam) ENDDO ENDIF ENDDO ENDIF ENDDO !---- !----------- ! computes f1 and f2 ! IF (norb>0) THEN f1 = 0.d0 f2 = 0.d0 ENDIF DO iorb=1, norb*npol iorba=iorb IF (npol.EQ.2) iorba=(iorb+1)/2 IF (cros(iorba,k).EQ.1) THEN DO lam=1, n2d IF (ABS(AIMAG(zk(lam, kp))).LT.eps) THEN f1(lam,iorb)=-ezk(lam)*CONJG(di(iorb,lam))*zk2(lam) f2(lam,iorb)=-ezk(lam)*CONJG(ci(iorb,lam))*zk2(lam) ELSE f1(lam,iorb)=-CONJG(ci(iorb,lam))*zk2(lam) f2(lam,iorb)=-CONJG(di(iorb,lam))*zk2(lam) ENDIF ENDDO ENDIF ENDDO !------------ if(kp.eq.1) then !------- ! b coeff. and fp on the left boundary fun0 = 0.d0 funl0 = 0.d0 IF (norb>0) f0 = f1 do n = 1, n2d fun0(n,n) = 1.d0 enddo !----------- goto 11 endif !------- ! adding nonlocal part IF (norb>0) THEN CALL zgemm('n','n',n2d,norb*npol,n2d,-one,psiper(1,1,kp), & n2d,f1,n2d,one,funl1,n2d) do i = 1, norb*npol do lam = 1, n2d f1(lam,i) = -zkk(lam)*f1(lam,i) enddo enddo CALL zgemm('n','n',n2d,norb*npol,n2d,-one,psiper(1,1,kp), & n2d,f1,n2d,one,fundl1,n2d) END IF !------- !------ ! constructs matrices do i = 1, n2d do j = 1, n2d amat(i,j) = fun1(i,j) amat(n2d+i,j) = fund1(i,j) amat(i,n2d+j) = -psiper(i,j,kp) amat(n2d+i,n2d+j) = amat(i,n2d+j)*zkk(j) xmat(i,j) = psiper(i,j,kp)*ezk(j) xmat(n2d+i,j) = amat(n2d+i,n2d+j)*ezk(j) enddo do j = n2d+1, 2*n2d xmat(i,j) = -fun1(i,j) xmat(n2d+i,j) = -fund1(i,j) enddo do j = 1, norb*npol xmat(i,2*n2d+j) = -funl1(i,j) xmat(n2d+i,2*n2d+j) = -fundl1(i,j) enddo enddo !------ ! Solve the system of linear equations call ZGESV(2*n2d,2*n2d+norb*npol,amat,2*n2d,ipiv,xmat,2*n2d,info) !------- ! rotates integrals ! IF (norb>0) THEN do i = 1, norb*npol do j = 1, n2d f_aux(i,j) = intw1(i,j) enddo enddo call zgemm('n','n',norb*npol,n2d,n2d,one,f_aux,norb*npol, & xmat(1,n2d+1),2*n2d,one,intw1(1,n2d+1),norbf*npol) call zgemm('n','n',norb*npol,norb*npol,n2d,one,f_aux,norb*npol,& xmat(1,2*n2d+1),2*n2d,one,intw2,norbf*npol) call zgemm('n','n',norb*npol,n2d,n2d,one,f_aux,norb*npol,xmat, & 2*n2d,zero,intw1,norbf*npol) ENDIF !-------- !------- ! rotates b coeff. on the left boundary ! do i = 1, n2d do j = 1, n2d amat(i,j) = fun0(i,j) enddo enddo call zgemm('n','n',n2d,n2d,n2d,one,amat,2*n2d,xmat, & 2*n2d,zero,fun0,n2d) call zgemm('n','n',n2d,n2d,n2d,one,amat,2*n2d,xmat(1,n2d+1), & 2*n2d,one,fun0(1,n2d+1),n2d) IF (norb>0) & call zgemm('n','n',n2d,norb*npol,n2d,one,amat,2*n2d, & xmat(1,2*n2d+1),2*n2d,one,funl0,n2d) !--------------- !------- ! rotates all previous functions if lorb is .true. ! IF (lorb) THEN DO kp1=kp,2,-1 DO i = 1, n2d DO j = 1, n2d amat(i,j) = funz0(i,j,kp1) END DO END DO CALL zgemm('n','n',n2d,n2d,n2d,one,amat,2*n2d,xmat, & 2*n2d,zero,funz0(1,1,kp1),n2d) CALL zgemm('n','n',n2d,n2d+norb*npol,n2d,one,amat,2*n2d, & xmat(1,n2d+1), 2*n2d,one,funz0(1,n2d+1,kp1),n2d) END DO END IF 11 continue !------ ! Add to the integrals DO iorb=1, norb*npol iorba=iorb IF (npol.EQ.2) iorba=(iorb+1)/2 IF(cros(iorba,k).EQ.1) THEN DO n=1, n2d DO lam=1, n2d intw1(iorb,n) = intw1(iorb,n) + xmat(n2d+lam,n)*ci(iorb,lam) intw1(iorb,n2d+n) = intw1(iorb,n2d+n) + & xmat(n2d+lam,n2d+n)*ci(iorb,lam) ENDDO intw1(iorb,n)=intw1(iorb,n)+di(iorb,n) ENDDO DO iorb1=1, norb*npol iorb1a=iorb1 IF (npol.EQ.2) iorb1a=(iorb1+1)/2 tr=taunew(3,iorb1a)-taunew(4,iorb1a) IF (z(k)+dz.GT.tr) THEN c=(0.d0, 0.d0) DO lam=1, n2d c=c+xmat(n2d+lam,2*n2d+iorb1)*ci(iorb,lam) ENDDO intw2(iorb,iorb1)=intw2(iorb,iorb1)+c ENDIF ENDDO ENDIF ENDDO !--------------- !------- ! wave functions on the right boundary do i = 1, n2d do j = 1, 2*n2d amat(i,j) = xmat(n2d+i,j)*ezk(i) amat(n2d+i,j) = amat(i,j)*zkk(i) enddo amat(i,i) = amat(i,i) + 1.d0 amat(n2d+i,i) = amat(n2d+i,i) - zkk(i) do j = 1, norb*npol f1(i,j)=xmat(n2d+i,2*n2d+j)*ezk(i)+f2(i,j) f2(i,j)=f1(i,j)*zkk(i) enddo enddo CALL zgemm('n','n',n2d,2*n2d,n2d,one,psiper(1,1,kp), & n2d,amat,2*n2d,zero,fun1,n2d) CALL zgemm('n','n',n2d,2*n2d,n2d,one,psiper(1,1,kp), & n2d,amat(n2d+1,1),2*n2d,zero,fund1,n2d) IF (norb>0) THEN CALL zgemm('n','n',n2d,norb*npol,n2d,one,psiper(1,1,kp), & n2d,f1,n2d,zero,funl1,n2d) CALL zgemm('n','n',n2d,norb*npol,n2d,one,psiper(1,1,kp), & n2d,f2,n2d,zero,fundl1,n2d) END IF IF (lorb.and.kp 0) THEN CALL zgemm('n','n',n2d,norb*npol,n2d,one,psiper(1,1,1), & n2d,f1,n2d,zero,funl0,n2d) CALL zgemm('n','n',n2d,norb*npol,n2d,one,psiper(1,1,1), & n2d,f2,n2d,zero,fundl0,n2d) ENDIF !--------- IF (lorb) THEN DO i=1,n2d DO j=1,2*n2d funz0(i,j,1)=fun0(i,j) END DO DO j=1,norb*npol funz0(i,2*n2d+j,1)=funl0(i,j) END DO END DO END IF !--------- ! scaling the integrals IF (norbf > 0) THEN CALL dscal(2*norbf*npol*2*n2d, sarea, intw1, 1) CALL dscal(2*norbf*npol*norbf*npol, sarea, intw2, 1) ENDIF ! ! To construct the functions in the whole rigion zin0) THEN deallocate( w ) deallocate( cix ) deallocate( dix ) deallocate( ci ) deallocate( di ) deallocate( inslab ) deallocate( f0 ) deallocate( f1 ) deallocate( f2 ) deallocate( f_aux ) END IF CALL stop_clock('scatter_forw') return END SUBROUTINE scatter_forw PWCOND/src/sunitary.f900000644000077300007730000000237612341371504015335 0ustar giannozzgiannozz! ! Copyright (C) 2003 A. Smogunov ! This file is distributed under the terms of the ! 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 sunitary(nchanl, nchanr, smat, info) ! ! It performs a check of unitarity of the scattering matrix ! S = {R_ij, T_ij} ! \sum R_ki^* R_kj + \sum T_ki^* R_kj = \delta_ij ! USE kinds, ONLY : DP USE io_global, ONLY : stdout implicit none integer :: info, i, j, k integer :: nchanl, & ! number of channels in the left tip nchanr ! ------------ right tip real(DP), parameter :: eps=1.d-4 real(DP) :: raux, raux1 complex(DP) :: & s, smat(nchanl+nchanr, nchanl) ! S matrix info = 0 do i = 1, nchanl do j = 1, nchanl s = 0.d0 do k = 1, nchanl s = s + CONJG(smat(k,i))*smat(k,j) enddo do k = 1, nchanr s = s + CONJG(smat(nchanl+k,i))*smat(nchanl+k,j) enddo raux = sqrt(DBLE(s)**2 + AIMAG(s)**2) raux1 = raux if(i.eq.j) raux1 = abs(raux1-1.d0) if(raux1.gt.eps) then write(stdout, '(2i5,f12.7)') i, j, raux info = 1 endif enddo enddo return end subroutine sunitary PWCOND/Makefile0000644000077300007730000000055012341371504014000 0ustar giannozzgiannozz# Makefile for PWCOND # Adapted from TDDFPT main Makefile default: all all: ( cd src ; $(MAKE) all || exit 1 ) doc: ( cd Doc ; $(MAKE) all || exit 1 ) doc_clean: ( cd Doc ; $(MAKE) clean ) clean : examples_clean ( cd src ; $(MAKE) clean ) examples_clean: if test -d examples ; then \ ( cd examples ; ./clean_all ) ; fi distclean: clean doc_clean PWCOND/Doc/0000755000077300007730000000000012341371641013047 5ustar giannozzgiannozzPWCOND/Doc/INPUT_PWCOND.html0000644000077300007730000010731112341371641015711 0ustar giannozzgiannozz

Input File Description

Program: pwcond.x / PWscf / Quantum Espresso

TABLE OF CONTENTS

INTRODUCTION

&INPUTCOND

outdir | prefixt | prefixl | prefixs | prefixr | tran_prefix | max_seconds | recover | band_file | tran_file | save_file | fil_loc | lwrite_cond | loop_ek | lread_cond | lwrite_loc | lread_loc | ikind | iofspin | tk_plot | llocal | bdl | bds | bdr | nz1 | energy0 | denergy | nenergy | start_e | last_e | start_k | last_k | ecut2d | ewind | epsproj | orbj_in | orbj_fin

K_and_Energy_Points

nkpts | kx | ky | weight | nenergy

INTRODUCTION

This program computes the transmittance of a system and/or its
complex band structure.
It is controlled through the following variables
in the namelist inputcond.

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

   &INPUTCOND
     ...
   /
   

Namelist: INPUTCOND

outdir CHARACTER
temporary directory (as in PWscf)
         
prefixt CHARACTER
prefix for the file (as in PWscf) containing all the
regions (left lead + scatt. reg. + right lead)
         
prefixl CHARACTER
prefix for the file containing only the        left lead
         
prefixs CHARACTER
prefix for the file containing the scattering region
         
prefixr CHARACTER
prefix for the file containing only the right lead
         
tran_prefix CHARACTER
Default: none
See: recover
if tran_prefix is specified the program will save partial results
of a transmission calculation (ikind .GE. 1) in a specific
directory (outdir/tran_prefix.cond_save)
         
max_seconds REAL
Default: 1.D+7, or 150 days, i.e. no time limit
See: tran_prefix
jobs stops after max_seconds elapsed time (wallclock time).
It can be enabled only if tran_prefix is specified.
         
recover LOGICAL
Default: .FALSE.
See: tran_prefix
restarts a previously interrupted transmission calculation (only if
tran_prefix was specified). It can also be used to gather partial
results from a calculation that was split by using start_e,last_e
and/or start_k,last_k (see corresponding keywords).
         
band_file CHARACTER
file on which the complex bands are saved
         
tran_file CHARACTER
file where the transmission is written
         
save_file CHARACTER
file where the data necessary for PWCOND are written
so that no prefix files of PW are longer needed
         
fil_loc CHARACTER
file on/from which the 2D eigenvalue problem data are
saved/read
         
lwrite_cond LOGICAL
if .t. save the data necessary for PWCOND in save_file
         
loop_ek LOGICAL
if .t. the energy loop is outside the k-point loop
         
lread_cond LOGICAL
if .t. read the data necessary for PWCOND from save_file
         
lwrite_loc LOGICAL
if .t. save 2D eigenvalue problem result in fil_loc
         
lread_loc LOGICAL
if .t. read 2D eigenvalue problem result from fil_loc
         
ikind INTEGER
The kind of conductance calculation:

ikind=0  - just complex band structure (CBS) calculation

ikind=1  - conductance calculation with identical
           left and right leads

ikind=2  - conductance calculation with different
           left and right leads
         
iofspin INTEGER
spin index for which the calculations are performed
         
tk_plot INTEGER
if > 0, plot T(kx,ky) at each energy in the region [tk_plot x full BZ]
         
llocal LOGICAL
if .t. calculations are done with only local part of PP
         
bdl REAL
right boundary of the left lead (left one is supposed to be at 0)
         
bds REAL
right boundary of the scatt. reg. (left one is at 0 if prefixs
is used and = bdl if prefixt is used)
         
bdr REAL
right boundary of the right lead (left one is at 0 if prefixr
is used and = bds if prefixt is used)
         
nz1 INTEGER
the number of subslabs in the slab (to calculate integrals)
         
energy0 REAL
initial energy
         
denergy REAL
energy step (if denergy=0.0 the energy is read from the list)
         
nenergy INTEGER
number of energies

WARNING: the energy in input file is given in eV taken from Ef,
         and denergy should be negative
         
start_e INTEGER
Default: 1
See: last_e
if start_e > 1, the scattering problem is solved only for those
energies with index between start_e and last_e in the energy list.

NOTE: start_e <= last_e and start_e <= nenergy must be satisfied
         
last_e INTEGER
Default: nenergy
See: start_e
index of the last energy to be computed. If last_e > nenergy,
then last_e will be automatically set to nenergy.
         
start_k INTEGER
Default: 1
See: last_k
if start_k > 1, the scattering problem is solved only for those
k-points with index between start_k and last_k in the k-point list.
In order to recover the full transmission (i.e. integrated over the
full Brillouin Zone) at the end, perform the partial runs specifying
a value for tran_prefix (the restart directory), then put all the
partial transmission files 'transmission_k#_e#' inside a unique
restart directory and run pwcond.x with recover=.TRUE. (without
specifying any value for start_k and last_k).

NOTE: start_k <= last_k must be satisfied and start_k must also
   not be greater than the actual number of k-point in the list
   (if you compute the grid automatically by specifying the grid
   size and shifts, you can use kpoints.x to check that number).
         
last_k INTEGER
Default: nenergy
See: start_k
index of the last k-point to be computed. If last_k is bigger than the
actual number of points in the list, then it will be set to that number.
         
ecut2d REAL
2-D cutoff
         
ewind REAL
the energy window for reduction of 2D plane wave basis set (in XY)
         
epsproj REAL
accuracy of 2D basis set reduction
         
orbj_in REAL
the initial orbital for projecting the transmission
         
orbj_fin REAL
the final orbital for projecting the transmission
         

Card: K_and_Energy_Points

Syntax:

nkpts  
 kx(1)   ky(1)   weight(1) 
 kx(2)   ky(2)   weight(2) 
 . . .
 kx(nkpts)   ky(nkpts)   weight(nkpts) 
nenergy  

Description of items:


nkpts INTEGER
Number of k_\perp points
               
kx, ky, weight REAL
k-point coordinates and weights
                  
nenergy INTEGER
number of energy points
               
This file has been created by helpdoc utility.
PWCOND/Doc/INPUT_PWCOND.txt0000644000077300007730000003602412341371641015566 0ustar giannozzgiannozz*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST *** ------------------------------------------------------------------------ INPUT FILE DESCRIPTION Program: pwcond.x / PWscf / Quantum Espresso ------------------------------------------------------------------------ This program computes the transmittance of a system and/or its complex band structure. It is controlled through the following variables in the namelist inputcond. Structure of the input data: ============================ &INPUTCOND ... / ======================================================================== NAMELIST: &INPUTCOND +-------------------------------------------------------------------- Variable: outdir Type: CHARACTER Description: temporary directory (as in PWscf) +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: prefixt Type: CHARACTER Description: prefix for the file (as in PWscf) containing all the regions (left lead + scatt. reg. + right lead) +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: prefixl Type: CHARACTER Description: prefix for the file containing only the left lead +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: prefixs Type: CHARACTER Description: prefix for the file containing the scattering region +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: prefixr Type: CHARACTER Description: prefix for the file containing only the right lead +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: tran_prefix Type: CHARACTER Default: none See: recover Description: if tran_prefix is specified the program will save partial results of a transmission calculation (ikind .GE. 1) in a specific directory (outdir/tran_prefix.cond_save) +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: max_seconds Type: REAL Default: 1.D+7, or 150 days, i.e. no time limit See: tran_prefix Description: jobs stops after max_seconds elapsed time (wallclock time). It can be enabled only if tran_prefix is specified. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: recover Type: LOGICAL Default: .FALSE. See: tran_prefix Description: restarts a previously interrupted transmission calculation (only if tran_prefix was specified). It can also be used to gather partial results from a calculation that was split by using start_e,last_e and/or start_k,last_k (see corresponding keywords). +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: band_file Type: CHARACTER Description: file on which the complex bands are saved +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: tran_file Type: CHARACTER Description: file where the transmission is written +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: save_file Type: CHARACTER Description: file where the data necessary for PWCOND are written so that no prefix files of PW are longer needed +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: fil_loc Type: CHARACTER Description: file on/from which the 2D eigenvalue problem data are saved/read +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: lwrite_cond Type: LOGICAL Description: if .t. save the data necessary for PWCOND in save_file +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: loop_ek Type: LOGICAL Description: if .t. the energy loop is outside the k-point loop +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: lread_cond Type: LOGICAL Description: if .t. read the data necessary for PWCOND from save_file +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: lwrite_loc Type: LOGICAL Description: if .t. save 2D eigenvalue problem result in fil_loc +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: lread_loc Type: LOGICAL Description: if .t. read 2D eigenvalue problem result from fil_loc +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: ikind Type: INTEGER Description: The kind of conductance calculation: ikind=0 - just complex band structure (CBS) calculation ikind=1 - conductance calculation with identical left and right leads ikind=2 - conductance calculation with different left and right leads +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: iofspin Type: INTEGER Description: spin index for which the calculations are performed +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: tk_plot Type: INTEGER Description: if > 0, plot T(kx,ky) at each energy in the region [tk_plot x full BZ] +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: llocal Type: LOGICAL Description: if .t. calculations are done with only local part of PP +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: bdl Type: REAL Description: right boundary of the left lead (left one is supposed to be at 0) +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: bds Type: REAL Description: right boundary of the scatt. reg. (left one is at 0 if prefixs is used and = bdl if prefixt is used) +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: bdr Type: REAL Description: right boundary of the right lead (left one is at 0 if prefixr is used and = bds if prefixt is used) +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: nz1 Type: INTEGER Description: the number of subslabs in the slab (to calculate integrals) +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: energy0 Type: REAL Description: initial energy +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: denergy Type: REAL Description: energy step (if denergy=0.0 the energy is read from the list) +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: nenergy Type: INTEGER Description: number of energies WARNING: the energy in input file is given in eV taken from Ef, and denergy should be negative +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: start_e Type: INTEGER Default: 1 See: last_e Description: if start_e > 1, the scattering problem is solved only for those energies with index between start_e and last_e in the energy list. NOTE: start_e <= last_e and start_e <= nenergy must be satisfied +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: last_e Type: INTEGER Default: nenergy See: start_e Description: index of the last energy to be computed. If last_e > nenergy, then last_e will be automatically set to nenergy. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: start_k Type: INTEGER Default: 1 See: last_k Description: if start_k > 1, the scattering problem is solved only for those k-points with index between start_k and last_k in the k-point list. In order to recover the full transmission (i.e. integrated over the full Brillouin Zone) at the end, perform the partial runs specifying a value for tran_prefix (the restart directory), then put all the partial transmission files 'transmission_k#_e#' inside a unique restart directory and run pwcond.x with recover=.TRUE. (without specifying any value for start_k and last_k). NOTE: start_k <= last_k must be satisfied and start_k must also not be greater than the actual number of k-point in the list (if you compute the grid automatically by specifying the grid size and shifts, you can use kpoints.x to check that number). +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: last_k Type: INTEGER Default: nenergy See: start_k Description: index of the last k-point to be computed. If last_k is bigger than the actual number of points in the list, then it will be set to that number. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: ecut2d Type: REAL Description: 2-D cutoff +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: ewind Type: REAL Description: the energy window for reduction of 2D plane wave basis set (in XY) +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: epsproj Type: REAL Description: accuracy of 2D basis set reduction +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: orbj_in Type: REAL Description: the initial orbital for projecting the transmission +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: orbj_fin Type: REAL Description: the final orbital for projecting the transmission +-------------------------------------------------------------------- ===END OF NAMELIST====================================================== ======================================================================== CARD: ///////////////////////////////////////// // Syntax: // ///////////////////////////////////////// nkpts kx(1) ky(1) weight(1) kx(2) ky(2) weight(2) . . . kx(nkpts) ky(nkpts) weight(nkpts) nenergy ///////////////////////////////////////// DESCRIPTION OF ITEMS: +-------------------------------------------------------------------- Variable: nkpts Type: INTEGER Description: Number of k_\perp points +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variables: kx, ky, weight Type: REAL Description: k-point coordinates and weights +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: nenergy Type: INTEGER Description: number of energy points +-------------------------------------------------------------------- ===END OF CARD========================================================== PWCOND/Doc/Makefile0000644000077300007730000000141412341371504014505 0ustar giannozzgiannozzHELPDOC=../../dev-tools/helpdoc doc: all all: defs clean: - rm -f INPUT_*.html INPUT_*.txt INPUT_*.xml - rm -rf input_xx.xsl - rm -rf ../../Doc/INPUT_PWCOND.* defs: link_input_xx INPUT_PWCOND.html INPUT_PWCOND.txt link_on_main_doc link_input_xx: @(if test ! -f input_xx.xsl; then \ (if test -f ../../dev-tools/input_xx.xsl; then \ (ln -sf ../../dev-tools/input_xx.xsl input_xx.xsl) ; \ else \ echo ; \ echo " Sorry, can not find input_xx.xsl html style file !!!" ; \ echo ; \ fi) ; fi) INPUT_PWCOND.html: %.html: %.def input_xx.xsl $(HELPDOC) $< INPUT_PWCOND.txt: %.txt: %.def $(HELPDOC) $< link_on_main_doc: -@( cd ../../Doc ; ln -fs ../PWCOND/Doc/INPUT_PWCOND.html . ; \ ln -fs ../PWCOND/Doc/INPUT_PWCOND.xml . ; \ ln -fs ../PWCOND/Doc/INPUT_PWCOND.txt .) PWCOND/Doc/INPUT_PWCOND.def0000644000077300007730000001634512341371504015507 0ustar giannozzgiannozzinput_description -distribution {Quantum Espresso} -package PWscf -program pwcond.x { toc {} intro { This program computes the transmittance of a system and/or its complex band structure. It is controlled through the following variables in the namelist inputcond. Structure of the input data: ============================ &INPUTCOND ... / } namelist INPUTCOND { var outdir -type CHARACTER { info { temporary directory (as in PWscf) } } var prefixt -type CHARACTER { info { prefix for the file (as in PWscf) containing all the regions (left lead + scatt. reg. + right lead) } } var prefixl -type CHARACTER { info { prefix for the file containing only the left lead } } var prefixs -type CHARACTER { info { prefix for the file containing the scattering region } } var prefixr -type CHARACTER { info { prefix for the file containing only the right lead } } var tran_prefix -type CHARACTER { default { none } see { recover } info { if tran_prefix is specified the program will save partial results of a transmission calculation (ikind .GE. 1) in a specific directory (outdir/tran_prefix.cond_save) } } var max_seconds -type REAL { default { 1.D+7, or 150 days, i.e. no time limit } see { tran_prefix } info { jobs stops after max_seconds elapsed time (wallclock time). It can be enabled only if tran_prefix is specified. } } var recover -type LOGICAL { default { .FALSE. } see { tran_prefix } info { restarts a previously interrupted transmission calculation (only if tran_prefix was specified). It can also be used to gather partial results from a calculation that was split by using start_e,last_e and/or start_k,last_k (see corresponding keywords). } } var band_file -type CHARACTER { info { file on which the complex bands are saved } } var tran_file -type CHARACTER { info { file where the transmission is written } } var save_file -type CHARACTER { info { file where the data necessary for PWCOND are written so that no prefix files of PW are longer needed } } var fil_loc -type CHARACTER { info { file on/from which the 2D eigenvalue problem data are saved/read } } var lwrite_cond -type LOGICAL { info { if .t. save the data necessary for PWCOND in save_file } } var loop_ek -type LOGICAL { info { if .t. the energy loop is outside the k-point loop } } var lread_cond -type LOGICAL { info { if .t. read the data necessary for PWCOND from save_file } } var lwrite_loc -type LOGICAL { info { if .t. save 2D eigenvalue problem result in fil_loc } } var lread_loc -type LOGICAL { info { if .t. read 2D eigenvalue problem result from fil_loc } } var ikind -type INTEGER { info { The kind of conductance calculation: ikind=0 - just complex band structure (CBS) calculation ikind=1 - conductance calculation with identical left and right leads ikind=2 - conductance calculation with different left and right leads } } var iofspin -type INTEGER { info { spin index for which the calculations are performed } } var tk_plot -type INTEGER { info { if > 0, plot T(kx,ky) at each energy in the region [tk_plot x full BZ] } } var llocal -type LOGICAL { info { if .t. calculations are done with only local part of PP } } var bdl -type REAL { info { right boundary of the left lead (left one is supposed to be at 0) } } var bds -type REAL { info { right boundary of the scatt. reg. (left one is at 0 if prefixs is used and = bdl if prefixt is used) } } var bdr -type REAL { info { right boundary of the right lead (left one is at 0 if prefixr is used and = bds if prefixt is used) } } var nz1 -type INTEGER { info { the number of subslabs in the slab (to calculate integrals) } } var energy0 -type REAL { info { initial energy } } var denergy -type REAL { info { energy step (if denergy=0.0 the energy is read from the list) } } var nenergy -type INTEGER { info { number of energies WARNING: the energy in input file is given in eV taken from Ef, and denergy should be negative } } var start_e -type INTEGER { default { 1 } see { last_e } info { if start_e > 1, the scattering problem is solved only for those energies with index between start_e and last_e in the energy list. NOTE: start_e <= last_e and start_e <= nenergy must be satisfied } } var last_e -type INTEGER { default { nenergy } see { start_e } info { index of the last energy to be computed. If last_e > nenergy, then last_e will be automatically set to nenergy. } } var start_k -type INTEGER { default { 1 } see { last_k } info { if start_k > 1, the scattering problem is solved only for those k-points with index between start_k and last_k in the k-point list. In order to recover the full transmission (i.e. integrated over the full Brillouin Zone) at the end, perform the partial runs specifying a value for tran_prefix (the restart directory), then put all the partial transmission files 'transmission_k#_e#' inside a unique restart directory and run pwcond.x with recover=.TRUE. (without specifying any value for start_k and last_k). NOTE: start_k <= last_k must be satisfied and start_k must also not be greater than the actual number of k-point in the list (if you compute the grid automatically by specifying the grid size and shifts, you can use kpoints.x to check that number). } } var last_k -type INTEGER { default { nenergy } see { start_k } info { index of the last k-point to be computed. If last_k is bigger than the actual number of points in the list, then it will be set to that number. } } var ecut2d -type REAL { info { 2-D cutoff } } var ewind -type REAL { info { the energy window for reduction of 2D plane wave basis set (in XY) } } var epsproj -type REAL { info { accuracy of 2D basis set reduction } } var orbj_in -type REAL { info { the initial orbital for projecting the transmission } } var orbj_fin -type REAL { info { the final orbital for projecting the transmission } } } card K_and_Energy_Points -nameless 1 { syntax { line { var nkpts -type INTEGER { info { Number of k_\perp points } } } table k_points { rows -start 1 -end nkpts { colgroup -type REAL { col kx col ky col weight info { k-point coordinates and weights } } } } line { var nenergy -type INTEGER { info { number of energy points } } } } } } PWCOND/Doc/INPUT_PWCOND.xml0000644000077300007730000002174512341371641015553 0ustar giannozzgiannozz This program computes the transmittance of a system and/or its complex band structure. It is controlled through the following variables in the namelist inputcond. Structure of the input data: ============================ &INPUTCOND ... / temporary directory (as in PWscf) prefix for the file (as in PWscf) containing all the regions (left lead + scatt. reg. + right lead) prefix for the file containing only the left lead prefix for the file containing the scattering region prefix for the file containing only the right lead none recover if tran_prefix is specified the program will save partial results of a transmission calculation (ikind .GE. 1) in a specific directory (outdir/tran_prefix.cond_save) 1.D+7, or 150 days, i.e. no time limit tran_prefix jobs stops after max_seconds elapsed time (wallclock time). It can be enabled only if tran_prefix is specified. .FALSE. tran_prefix restarts a previously interrupted transmission calculation (only if tran_prefix was specified). It can also be used to gather partial results from a calculation that was split by using start_e,last_e and/or start_k,last_k (see corresponding keywords). file on which the complex bands are saved file where the transmission is written file where the data necessary for PWCOND are written so that no prefix files of PW are longer needed file on/from which the 2D eigenvalue problem data are saved/read if .t. save the data necessary for PWCOND in save_file if .t. the energy loop is outside the k-point loop if .t. read the data necessary for PWCOND from save_file if .t. save 2D eigenvalue problem result in fil_loc if .t. read 2D eigenvalue problem result from fil_loc The kind of conductance calculation: ikind=0 - just complex band structure (CBS) calculation ikind=1 - conductance calculation with identical left and right leads ikind=2 - conductance calculation with different left and right leads spin index for which the calculations are performed if > 0, plot T(kx,ky) at each energy in the region [tk_plot x full BZ] if .t. calculations are done with only local part of PP right boundary of the left lead (left one is supposed to be at 0) right boundary of the scatt. reg. (left one is at 0 if prefixs is used and = bdl if prefixt is used) right boundary of the right lead (left one is at 0 if prefixr is used and = bds if prefixt is used) the number of subslabs in the slab (to calculate integrals) initial energy energy step (if denergy=0.0 the energy is read from the list) number of energies WARNING: the energy in input file is given in eV taken from Ef, and denergy should be negative 1 last_e if start_e > 1, the scattering problem is solved only for those energies with index between start_e and last_e in the energy list. NOTE: start_e <= last_e and start_e <= nenergy must be satisfied nenergy start_e index of the last energy to be computed. If last_e > nenergy, then last_e will be automatically set to nenergy. 1 last_k if start_k > 1, the scattering problem is solved only for those k-points with index between start_k and last_k in the k-point list. In order to recover the full transmission (i.e. integrated over the full Brillouin Zone) at the end, perform the partial runs specifying a value for tran_prefix (the restart directory), then put all the partial transmission files 'transmission_k#_e#' inside a unique restart directory and run pwcond.x with recover=.TRUE. (without specifying any value for start_k and last_k). NOTE: start_k <= last_k must be satisfied and start_k must also not be greater than the actual number of k-point in the list (if you compute the grid automatically by specifying the grid size and shifts, you can use kpoints.x to check that number). nenergy start_k index of the last k-point to be computed. If last_k is bigger than the actual number of points in the list, then it will be set to that number. 2-D cutoff the energy window for reduction of 2D plane wave basis set (in XY) accuracy of 2D basis set reduction the initial orbital for projecting the transmission the final orbital for projecting the transmission Number of k_\perp points k-point coordinates and weights
number of energy points
PWCOND/Doc/input_xx.xsl0000777000077300007730000000000012341371641022422 2../../dev-tools/input_xx.xslustar giannozzgiannozzPWCOND/examples/0000755000077300007730000000000012341371517014162 5ustar giannozzgiannozzPWCOND/examples/run_all_examples0000755000077300007730000000047112341371504017440 0ustar giannozzgiannozz#!/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* ; do if test -f $dir/run_example then sh $dir/run_example fi done echo echo "run_all_examples: done" PWCOND/examples/example02/0000755000077300007730000000000012341371517015757 5ustar giannozzgiannozzPWCOND/examples/example02/run_xml_example0000755000077300007730000001746612341371504021116 0ustar giannozzgiannozz#!/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 to calculate the total energy" $ECHO "of fcc-Pt with a fully relativistic " $ECHO "pseudo-potential including spin-orbit coupling." $ECHO "pwcond.x is used to calculate the complex bands" $ECHO "including spin-orbit coupling." # set the needed environment variables . ../../../environment_variables # required executables and pseudopotentials BIN_LIST="pw.x pwcond.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 $PARA_POSTFIX" PWCOND_COMMAND="$PARA_PREFIX $BIN_DIR/pwcond.x $PARA_POSTFIX" $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO " running pwcond.x as: $PWCOND_COMMAND" $ECHO # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/* $ECHO " done" # a self-consistent calculation of Pt in a tetragonal cell cat > pt.tet.xml << EOF 0.0 1.4142 0.0 0.0 0.0 0.0 Pt.rel-pz-n-rrkjus.UPF 0.0 0.0 0.0 0.0 0.5 0.5 0.7071 from_scratch $PSEUDO_DIR/ $TMP_DIR/ true 30.0 250.0 0.7 1.0e-8 smearing methfessel-paxton 0.02 true true 4 4 3 1 1 1 EOF $ECHO " running the scf calculation for Pt with tetragonal cell...\c" $PW_COMMAND < pt.tet.xml > pt.tet.out check_failure $? $ECHO " done" # Calculation of the complex bands of Pt cat > pt.cond.in << EOF &inputcond outdir='$TMP_DIR/' prefixl='ptt' band_file = 'bands.pt' ikind=0 energy0=0.0d0 denergy=-0.2d0 ewind=4.d0 epsproj=1.d-7 / 1 0.0 0.0 1.0 1 EOF $ECHO " running the calculation of the complex bands of Pt...\c" $PWCOND_COMMAND < pt.cond.in > pt.cond.out check_failure $? $ECHO " done" cat > pt4.xml << EOF 0.0 2.8284 0.0 0.0 0.0 0.0 Pt.rel-pz-n-rrkjus.UPF 0.0 0.0 0.0 0.5 0.5 0.7071 0.0 0.0 1.4142 0.5 0.5 2.1213 from_scratch $PSEUDO_DIR/ $TMP_DIR/ 25.0 150.0 0.7 1.0e-8 smearing methfessel-paxton 0.02 true true 2 2 1 1 1 1 EOF $ECHO " running the self-consistent calculation of fcc-Pt with 4 atoms...\c" $PW_COMMAND < pt4.xml > pt4.out check_failure $? $ECHO " done" # Calculation of the transmission of Pt cat > pt.cond_t.in << EOF &inputcond outdir='$TMP_DIR/' prefixt='pt4' bdl=1.4142, ikind=1 energy0=0.0d0 denergy=-0.2d0 ewind=4.d0 epsproj=1.d-7 / 1 0.0 0.0 1.0 1 EOF $ECHO " running the calculation of the transmission of fcc Pt...\c" $PWCOND_COMMAND < pt.cond_t.in > pt.cond_t.out check_failure $? $ECHO " done" $ECHO $ECHO "$EXAMPLE_DIR: done" PWCOND/examples/example02/README0000644000077300007730000000262012341371504016633 0ustar giannozzgiannozzThis 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 pwcond.x for the calculation of the complex bands and of the transmission of a system with spin-orbit. 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). 7) make a self-consistent calculation for Pt in a tetragonal cell (input=pt.tet.in, output=pt.tet.out). 8) make a calculation with pwcond.x for the complex bands at the Fermi level (input=pt.cond.in, output=pt.cond.out). 9) make a self-consistent calculation for Pt in a tetragonal cell with 4 atoms (input=pt4.in, output=pt4.out). 10) make a calculation of transmission with pwcond.x, with the cell calculated at point 9 (input=pt.cond_t.in, output=pt.cond_t.out). PWCOND/examples/example02/reference/0000755000077300007730000000000012341371517017715 5ustar giannozzgiannozzPWCOND/examples/example02/reference/pt.cond_t.out0000644000077300007730000006411112341371504022335 0ustar giannozzgiannozz Program POST-PROC v.4.1CVS starts ... Today is 26Feb2009 at 16:23: 6 Check: negative/imaginary core charge= -0.000009 0.000000 ===== INPUT FILE containing all the regions ===== GEOMETRY: lattice parameter (a_0) = 5.2300 a.u. the volume = 404.6186 (a.u.)^3 the cross section = 27.3529 (a.u.)^2 l of the unit cell = 2.8284 (a_0) number of atoms/cell = 4 number of atomic types = 1 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 2.8284 ) Cartesian axes site n. atom positions (a_0 units) 1 Pt tau( 1)=( 0.0000 0.0000 2.8284 ) 2 Pt tau( 2)=( 0.5000 0.5000 0.7071 ) 3 Pt tau( 3)=( 0.0000 0.0000 1.4142 ) 4 Pt tau( 4)=( 0.5000 0.5000 2.1213 ) nr1s = 18 nr2s = 18 nr3s = 48 nrx1s = 18 nrx2s = 18 nrx3s = 48 nr1 = 24 nr2 = 24 nr3 = 60 nrx1 = 24 nrx2 = 24 nrx3 = 60 _______________________________ Radii of nonlocal spheres: type ibeta ang. mom. radius (a_0 units) Pt 1 2 0.6547 Pt 2 2 0.6547 Pt 3 2 0.6547 Pt 4 2 0.6547 Pt 5 1 0.6547 Pt 6 1 0.6547 ----- General information ----- --- T calc. with identical leads (ikind=1) --- Noncollinear calculations Noncollinear calculations with spin-orbit nrx = 18 nry = 18 nz1 = 11 energy0 = 0.0E+00 denergy = -2.0E-01 nenergy = 1 ecut2d = 2.5E+01 ewind = 4.0E+00 epsproj = 1.0E-07 number of k_|| points= 1 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000), wk = 1.0000000 ----- Information about left/right lead ----- nocros = 26 noins = 26 norb = 78 norbf = 78 nrz = 24 iorb type ibeta ang. mom. m position (a_0) 1 1 1 2 1 taunew( 1)=( 0.0000 0.0000 0.0000) 2 1 1 2 2 taunew( 2)=( 0.0000 0.0000 0.0000) 3 1 1 2 3 taunew( 3)=( 0.0000 0.0000 0.0000) 4 1 1 2 4 taunew( 4)=( 0.0000 0.0000 0.0000) 5 1 1 2 5 taunew( 5)=( 0.0000 0.0000 0.0000) 6 1 2 2 1 taunew( 6)=( 0.0000 0.0000 0.0000) 7 1 2 2 2 taunew( 7)=( 0.0000 0.0000 0.0000) 8 1 2 2 3 taunew( 8)=( 0.0000 0.0000 0.0000) 9 1 2 2 4 taunew( 9)=( 0.0000 0.0000 0.0000) 10 1 2 2 5 taunew( 10)=( 0.0000 0.0000 0.0000) 11 1 3 2 1 taunew( 11)=( 0.0000 0.0000 0.0000) 12 1 3 2 2 taunew( 12)=( 0.0000 0.0000 0.0000) 13 1 3 2 3 taunew( 13)=( 0.0000 0.0000 0.0000) 14 1 3 2 4 taunew( 14)=( 0.0000 0.0000 0.0000) 15 1 3 2 5 taunew( 15)=( 0.0000 0.0000 0.0000) 16 1 4 2 1 taunew( 16)=( 0.0000 0.0000 0.0000) 17 1 4 2 2 taunew( 17)=( 0.0000 0.0000 0.0000) 18 1 4 2 3 taunew( 18)=( 0.0000 0.0000 0.0000) 19 1 4 2 4 taunew( 19)=( 0.0000 0.0000 0.0000) 20 1 4 2 5 taunew( 20)=( 0.0000 0.0000 0.0000) 21 1 5 1 1 taunew( 21)=( 0.0000 0.0000 0.0000) 22 1 5 1 2 taunew( 22)=( 0.0000 0.0000 0.0000) 23 1 5 1 3 taunew( 23)=( 0.0000 0.0000 0.0000) 24 1 6 1 1 taunew( 24)=( 0.0000 0.0000 0.0000) 25 1 6 1 2 taunew( 25)=( 0.0000 0.0000 0.0000) 26 1 6 1 3 taunew( 26)=( 0.0000 0.0000 0.0000) 27 1 1 2 1 taunew( 27)=( 0.5000 0.5000 0.7071) 28 1 1 2 2 taunew( 28)=( 0.5000 0.5000 0.7071) 29 1 1 2 3 taunew( 29)=( 0.5000 0.5000 0.7071) 30 1 1 2 4 taunew( 30)=( 0.5000 0.5000 0.7071) 31 1 1 2 5 taunew( 31)=( 0.5000 0.5000 0.7071) 32 1 2 2 1 taunew( 32)=( 0.5000 0.5000 0.7071) 33 1 2 2 2 taunew( 33)=( 0.5000 0.5000 0.7071) 34 1 2 2 3 taunew( 34)=( 0.5000 0.5000 0.7071) 35 1 2 2 4 taunew( 35)=( 0.5000 0.5000 0.7071) 36 1 2 2 5 taunew( 36)=( 0.5000 0.5000 0.7071) 37 1 3 2 1 taunew( 37)=( 0.5000 0.5000 0.7071) 38 1 3 2 2 taunew( 38)=( 0.5000 0.5000 0.7071) 39 1 3 2 3 taunew( 39)=( 0.5000 0.5000 0.7071) 40 1 3 2 4 taunew( 40)=( 0.5000 0.5000 0.7071) 41 1 3 2 5 taunew( 41)=( 0.5000 0.5000 0.7071) 42 1 4 2 1 taunew( 42)=( 0.5000 0.5000 0.7071) 43 1 4 2 2 taunew( 43)=( 0.5000 0.5000 0.7071) 44 1 4 2 3 taunew( 44)=( 0.5000 0.5000 0.7071) 45 1 4 2 4 taunew( 45)=( 0.5000 0.5000 0.7071) 46 1 4 2 5 taunew( 46)=( 0.5000 0.5000 0.7071) 47 1 5 1 1 taunew( 47)=( 0.5000 0.5000 0.7071) 48 1 5 1 2 taunew( 48)=( 0.5000 0.5000 0.7071) 49 1 5 1 3 taunew( 49)=( 0.5000 0.5000 0.7071) 50 1 6 1 1 taunew( 50)=( 0.5000 0.5000 0.7071) 51 1 6 1 2 taunew( 51)=( 0.5000 0.5000 0.7071) 52 1 6 1 3 taunew( 52)=( 0.5000 0.5000 0.7071) 53 1 1 2 1 taunew( 53)=( 0.0000 0.0000 1.4142) 54 1 1 2 2 taunew( 54)=( 0.0000 0.0000 1.4142) 55 1 1 2 3 taunew( 55)=( 0.0000 0.0000 1.4142) 56 1 1 2 4 taunew( 56)=( 0.0000 0.0000 1.4142) 57 1 1 2 5 taunew( 57)=( 0.0000 0.0000 1.4142) 58 1 2 2 1 taunew( 58)=( 0.0000 0.0000 1.4142) 59 1 2 2 2 taunew( 59)=( 0.0000 0.0000 1.4142) 60 1 2 2 3 taunew( 60)=( 0.0000 0.0000 1.4142) 61 1 2 2 4 taunew( 61)=( 0.0000 0.0000 1.4142) 62 1 2 2 5 taunew( 62)=( 0.0000 0.0000 1.4142) 63 1 3 2 1 taunew( 63)=( 0.0000 0.0000 1.4142) 64 1 3 2 2 taunew( 64)=( 0.0000 0.0000 1.4142) 65 1 3 2 3 taunew( 65)=( 0.0000 0.0000 1.4142) 66 1 3 2 4 taunew( 66)=( 0.0000 0.0000 1.4142) 67 1 3 2 5 taunew( 67)=( 0.0000 0.0000 1.4142) 68 1 4 2 1 taunew( 68)=( 0.0000 0.0000 1.4142) 69 1 4 2 2 taunew( 69)=( 0.0000 0.0000 1.4142) 70 1 4 2 3 taunew( 70)=( 0.0000 0.0000 1.4142) 71 1 4 2 4 taunew( 71)=( 0.0000 0.0000 1.4142) 72 1 4 2 5 taunew( 72)=( 0.0000 0.0000 1.4142) 73 1 5 1 1 taunew( 73)=( 0.0000 0.0000 1.4142) 74 1 5 1 2 taunew( 74)=( 0.0000 0.0000 1.4142) 75 1 5 1 3 taunew( 75)=( 0.0000 0.0000 1.4142) 76 1 6 1 1 taunew( 76)=( 0.0000 0.0000 1.4142) 77 1 6 1 2 taunew( 77)=( 0.0000 0.0000 1.4142) 78 1 6 1 3 taunew( 78)=( 0.0000 0.0000 1.4142) k slab z(k) z(k+1) crossing(iorb=1,norb) 1 0.0000 0.0589 0.0589 111111111111111111111111111111111111111111111111111100000000000000000000000000 2 0.0589 0.1178 0.0589 111111111111111111111111111111111111111111111111111100000000000000000000000000 3 0.1178 0.1768 0.0589 111111111111111111111111111111111111111111111111111100000000000000000000000000 4 0.1768 0.2357 0.0589 111111111111111111111111111111111111111111111111111100000000000000000000000000 5 0.2357 0.2946 0.0589 111111111111111111111111111111111111111111111111111100000000000000000000000000 6 0.2946 0.3535 0.0589 111111111111111111111111111111111111111111111111111100000000000000000000000000 7 0.3535 0.4125 0.0589 111111111111111111111111111111111111111111111111111100000000000000000000000000 8 0.4125 0.4714 0.0589 111111111111111111111111111111111111111111111111111100000000000000000000000000 9 0.4714 0.5303 0.0589 111111111111111111111111111111111111111111111111111100000000000000000000000000 10 0.5303 0.5892 0.0589 111111111111111111111111111111111111111111111111111100000000000000000000000000 11 0.5892 0.6482 0.0589 111111111111111111111111111111111111111111111111111100000000000000000000000000 12 0.6482 0.7071 0.0589 111111111111111111111111111111111111111111111111111100000000000000000000000000 13 0.7071 0.7660 0.0589 000000000000000000000000001111111111111111111111111111111111111111111111111111 14 0.7660 0.8249 0.0589 000000000000000000000000001111111111111111111111111111111111111111111111111111 15 0.8249 0.8839 0.0589 000000000000000000000000001111111111111111111111111111111111111111111111111111 16 0.8839 0.9428 0.0589 000000000000000000000000001111111111111111111111111111111111111111111111111111 17 0.9428 1.0017 0.0589 000000000000000000000000001111111111111111111111111111111111111111111111111111 18 1.0017 1.0606 0.0589 000000000000000000000000001111111111111111111111111111111111111111111111111111 19 1.0606 1.1196 0.0589 000000000000000000000000001111111111111111111111111111111111111111111111111111 20 1.1196 1.1785 0.0589 000000000000000000000000001111111111111111111111111111111111111111111111111111 21 1.1785 1.2374 0.0589 000000000000000000000000001111111111111111111111111111111111111111111111111111 22 1.2374 1.2963 0.0589 000000000000000000000000001111111111111111111111111111111111111111111111111111 23 1.2963 1.3553 0.0589 000000000000000000000000001111111111111111111111111111111111111111111111111111 24 1.3553 1.4142 0.0589 000000000000000000000000001111111111111111111111111111111111111111111111111111 ----- Information about scattering region ----- noins = 26 norb = 78 norbf = 78 nrz = 24 iorb type ibeta ang. mom. m position (a_0) 1 1 1 2 1 taunew( 1)=( 0.0000 0.0000 0.0000) 2 1 1 2 2 taunew( 2)=( 0.0000 0.0000 0.0000) 3 1 1 2 3 taunew( 3)=( 0.0000 0.0000 0.0000) 4 1 1 2 4 taunew( 4)=( 0.0000 0.0000 0.0000) 5 1 1 2 5 taunew( 5)=( 0.0000 0.0000 0.0000) 6 1 2 2 1 taunew( 6)=( 0.0000 0.0000 0.0000) 7 1 2 2 2 taunew( 7)=( 0.0000 0.0000 0.0000) 8 1 2 2 3 taunew( 8)=( 0.0000 0.0000 0.0000) 9 1 2 2 4 taunew( 9)=( 0.0000 0.0000 0.0000) 10 1 2 2 5 taunew( 10)=( 0.0000 0.0000 0.0000) 11 1 3 2 1 taunew( 11)=( 0.0000 0.0000 0.0000) 12 1 3 2 2 taunew( 12)=( 0.0000 0.0000 0.0000) 13 1 3 2 3 taunew( 13)=( 0.0000 0.0000 0.0000) 14 1 3 2 4 taunew( 14)=( 0.0000 0.0000 0.0000) 15 1 3 2 5 taunew( 15)=( 0.0000 0.0000 0.0000) 16 1 4 2 1 taunew( 16)=( 0.0000 0.0000 0.0000) 17 1 4 2 2 taunew( 17)=( 0.0000 0.0000 0.0000) 18 1 4 2 3 taunew( 18)=( 0.0000 0.0000 0.0000) 19 1 4 2 4 taunew( 19)=( 0.0000 0.0000 0.0000) 20 1 4 2 5 taunew( 20)=( 0.0000 0.0000 0.0000) 21 1 5 1 1 taunew( 21)=( 0.0000 0.0000 0.0000) 22 1 5 1 2 taunew( 22)=( 0.0000 0.0000 0.0000) 23 1 5 1 3 taunew( 23)=( 0.0000 0.0000 0.0000) 24 1 6 1 1 taunew( 24)=( 0.0000 0.0000 0.0000) 25 1 6 1 2 taunew( 25)=( 0.0000 0.0000 0.0000) 26 1 6 1 3 taunew( 26)=( 0.0000 0.0000 0.0000) 27 1 1 2 1 taunew( 27)=( 0.5000 0.5000 0.7071) 28 1 1 2 2 taunew( 28)=( 0.5000 0.5000 0.7071) 29 1 1 2 3 taunew( 29)=( 0.5000 0.5000 0.7071) 30 1 1 2 4 taunew( 30)=( 0.5000 0.5000 0.7071) 31 1 1 2 5 taunew( 31)=( 0.5000 0.5000 0.7071) 32 1 2 2 1 taunew( 32)=( 0.5000 0.5000 0.7071) 33 1 2 2 2 taunew( 33)=( 0.5000 0.5000 0.7071) 34 1 2 2 3 taunew( 34)=( 0.5000 0.5000 0.7071) 35 1 2 2 4 taunew( 35)=( 0.5000 0.5000 0.7071) 36 1 2 2 5 taunew( 36)=( 0.5000 0.5000 0.7071) 37 1 3 2 1 taunew( 37)=( 0.5000 0.5000 0.7071) 38 1 3 2 2 taunew( 38)=( 0.5000 0.5000 0.7071) 39 1 3 2 3 taunew( 39)=( 0.5000 0.5000 0.7071) 40 1 3 2 4 taunew( 40)=( 0.5000 0.5000 0.7071) 41 1 3 2 5 taunew( 41)=( 0.5000 0.5000 0.7071) 42 1 4 2 1 taunew( 42)=( 0.5000 0.5000 0.7071) 43 1 4 2 2 taunew( 43)=( 0.5000 0.5000 0.7071) 44 1 4 2 3 taunew( 44)=( 0.5000 0.5000 0.7071) 45 1 4 2 4 taunew( 45)=( 0.5000 0.5000 0.7071) 46 1 4 2 5 taunew( 46)=( 0.5000 0.5000 0.7071) 47 1 5 1 1 taunew( 47)=( 0.5000 0.5000 0.7071) 48 1 5 1 2 taunew( 48)=( 0.5000 0.5000 0.7071) 49 1 5 1 3 taunew( 49)=( 0.5000 0.5000 0.7071) 50 1 6 1 1 taunew( 50)=( 0.5000 0.5000 0.7071) 51 1 6 1 2 taunew( 51)=( 0.5000 0.5000 0.7071) 52 1 6 1 3 taunew( 52)=( 0.5000 0.5000 0.7071) 53 1 1 2 1 taunew( 53)=( 0.0000 0.0000 1.4142) 54 1 1 2 2 taunew( 54)=( 0.0000 0.0000 1.4142) 55 1 1 2 3 taunew( 55)=( 0.0000 0.0000 1.4142) 56 1 1 2 4 taunew( 56)=( 0.0000 0.0000 1.4142) 57 1 1 2 5 taunew( 57)=( 0.0000 0.0000 1.4142) 58 1 2 2 1 taunew( 58)=( 0.0000 0.0000 1.4142) 59 1 2 2 2 taunew( 59)=( 0.0000 0.0000 1.4142) 60 1 2 2 3 taunew( 60)=( 0.0000 0.0000 1.4142) 61 1 2 2 4 taunew( 61)=( 0.0000 0.0000 1.4142) 62 1 2 2 5 taunew( 62)=( 0.0000 0.0000 1.4142) 63 1 3 2 1 taunew( 63)=( 0.0000 0.0000 1.4142) 64 1 3 2 2 taunew( 64)=( 0.0000 0.0000 1.4142) 65 1 3 2 3 taunew( 65)=( 0.0000 0.0000 1.4142) 66 1 3 2 4 taunew( 66)=( 0.0000 0.0000 1.4142) 67 1 3 2 5 taunew( 67)=( 0.0000 0.0000 1.4142) 68 1 4 2 1 taunew( 68)=( 0.0000 0.0000 1.4142) 69 1 4 2 2 taunew( 69)=( 0.0000 0.0000 1.4142) 70 1 4 2 3 taunew( 70)=( 0.0000 0.0000 1.4142) 71 1 4 2 4 taunew( 71)=( 0.0000 0.0000 1.4142) 72 1 4 2 5 taunew( 72)=( 0.0000 0.0000 1.4142) 73 1 5 1 1 taunew( 73)=( 0.0000 0.0000 1.4142) 74 1 5 1 2 taunew( 74)=( 0.0000 0.0000 1.4142) 75 1 5 1 3 taunew( 75)=( 0.0000 0.0000 1.4142) 76 1 6 1 1 taunew( 76)=( 0.0000 0.0000 1.4142) 77 1 6 1 2 taunew( 77)=( 0.0000 0.0000 1.4142) 78 1 6 1 3 taunew( 78)=( 0.0000 0.0000 1.4142) k slab z(k) z(k+1) crossing(iorb=1,norb) 1 0.0000 0.0589 0.0589 111111111111111111111111111111111111111111111111111100000000000000000000000000 2 0.0589 0.1179 0.0589 111111111111111111111111111111111111111111111111111100000000000000000000000000 3 0.1179 0.1768 0.0589 111111111111111111111111111111111111111111111111111100000000000000000000000000 4 0.1768 0.2357 0.0589 111111111111111111111111111111111111111111111111111100000000000000000000000000 5 0.2357 0.2946 0.0589 111111111111111111111111111111111111111111111111111100000000000000000000000000 6 0.2946 0.3536 0.0589 111111111111111111111111111111111111111111111111111100000000000000000000000000 7 0.3536 0.4125 0.0589 111111111111111111111111111111111111111111111111111100000000000000000000000000 8 0.4125 0.4714 0.0589 111111111111111111111111111111111111111111111111111100000000000000000000000000 9 0.4714 0.5303 0.0589 111111111111111111111111111111111111111111111111111100000000000000000000000000 10 0.5303 0.5893 0.0589 111111111111111111111111111111111111111111111111111100000000000000000000000000 11 0.5893 0.6482 0.0589 111111111111111111111111111111111111111111111111111100000000000000000000000000 12 0.6482 0.7071 0.0589 111111111111111111111111111111111111111111111111111100000000000000000000000000 13 0.7071 0.7660 0.0589 000000000000000000000000001111111111111111111111111111111111111111111111111111 14 0.7660 0.8250 0.0589 000000000000000000000000001111111111111111111111111111111111111111111111111111 15 0.8250 0.8839 0.0589 000000000000000000000000001111111111111111111111111111111111111111111111111111 16 0.8839 0.9428 0.0589 000000000000000000000000001111111111111111111111111111111111111111111111111111 17 0.9428 1.0017 0.0589 000000000000000000000000001111111111111111111111111111111111111111111111111111 18 1.0017 1.0607 0.0589 000000000000000000000000001111111111111111111111111111111111111111111111111111 19 1.0607 1.1196 0.0589 000000000000000000000000001111111111111111111111111111111111111111111111111111 20 1.1196 1.1785 0.0589 000000000000000000000000001111111111111111111111111111111111111111111111111111 21 1.1785 1.2374 0.0589 000000000000000000000000001111111111111111111111111111111111111111111111111111 22 1.2374 1.2963 0.0589 000000000000000000000000001111111111111111111111111111111111111111111111111111 23 1.2963 1.3553 0.0589 000000000000000000000000001111111111111111111111111111111111111111111111111111 24 1.3553 1.4142 0.0589 000000000000000000000000001111111111111111111111111111111111111111111111111111 k( 1) = ( 0.0000000 0.0000000), wk = 1.0000000 ngper, shell number = 57 11 ngper, ngper*npol, n2d = 57 114 108 Nchannels of the left tip = 8 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.0461333 0.0000000 0.0000000 -0.0461333 0.0000000 0.0000000 -0.0896674 0.0000000 0.0000000 -0.0896674 0.0000000 0.0000000 -0.2074417 0.0000000 0.0000000 -0.2074417 0.0000000 0.0000000 -0.3626881 0.0000000 0.0000000 -0.3626881 0.0000000 0.0000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.0461333 0.0000000 0.0000000 0.0461333 0.0000000 0.0000000 0.0896674 0.0000000 0.0000000 0.0896674 0.0000000 0.0000000 0.2074417 0.0000000 0.0000000 0.2074417 0.0000000 0.0000000 0.3626880 0.0000000 0.0000000 0.3626880 0.0000000 0.0000000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 1.00000 0.00000 1 --> 2 0.00000 0.00000 1 --> 3 0.00000 0.00000 1 --> 4 0.00000 0.00000 1 --> 5 0.00000 0.00000 1 --> 6 0.00000 0.00000 1 --> 7 0.00000 0.00000 1 --> 8 0.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 2 --> 1 0.00000 0.00000 2 --> 2 1.00000 0.00000 2 --> 3 0.00000 0.00000 2 --> 4 0.00000 0.00000 2 --> 5 0.00000 0.00000 2 --> 6 0.00000 0.00000 2 --> 7 0.00000 0.00000 2 --> 8 0.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 3 --> 1 0.00000 0.00000 3 --> 2 0.00000 0.00000 3 --> 3 1.00000 0.00000 3 --> 4 0.00000 0.00000 3 --> 5 0.00000 0.00000 3 --> 6 0.00000 0.00000 3 --> 7 0.00000 0.00000 3 --> 8 0.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 4 --> 1 0.00000 0.00000 4 --> 2 0.00000 0.00000 4 --> 3 0.00000 0.00000 4 --> 4 1.00000 0.00000 4 --> 5 0.00000 0.00000 4 --> 6 0.00000 0.00000 4 --> 7 0.00000 0.00000 4 --> 8 0.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 5 --> 1 0.00000 0.00000 5 --> 2 0.00000 0.00000 5 --> 3 0.00000 0.00000 5 --> 4 0.00000 0.00000 5 --> 5 1.00000 0.00000 5 --> 6 0.00000 0.00000 5 --> 7 0.00000 0.00000 5 --> 8 0.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 6 --> 1 0.00000 0.00000 6 --> 2 0.00000 0.00000 6 --> 3 0.00000 0.00000 6 --> 4 0.00000 0.00000 6 --> 5 0.00000 0.00000 6 --> 6 1.00000 0.00000 6 --> 7 0.00000 0.00000 6 --> 8 0.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 7 --> 1 0.00000 0.00000 7 --> 2 0.00000 0.00000 7 --> 3 0.00000 0.00000 7 --> 4 0.00000 0.00000 7 --> 5 0.00000 0.00000 7 --> 6 0.00000 0.00000 7 --> 7 1.00000 0.00000 7 --> 8 0.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 8 --> 1 0.00000 0.00000 8 --> 2 0.00000 0.00000 8 --> 3 0.00000 0.00000 8 --> 4 0.00000 0.00000 8 --> 5 0.00000 0.00000 8 --> 6 0.00000 0.00000 8 --> 7 0.00000 0.00000 8 --> 8 1.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 E-Ef(ev), T = 0.0000000 8.0000000 PWCOND : 1m 6.93s CPU time, 1m11.34s wall time init : 3.00s CPU poten : 0.04s CPU local : 3.05s CPU scatter_forw : 54.90s CPU ( 2 calls, 27.452 s avg) compbs : 5.08s CPU compbs_2 : 3.76s CPU PWCOND/examples/example02/reference/pt.tet.out0000644000077300007730000002761512341371504021673 0ustar giannozzgiannozz Program PWSCF v.4.1a starts ... Today is 10Jul2009 at 17:49: 8 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 Found symmetry operation: I + ( -0.5000 -0.5000 -0.5000) This is a supercell, fractional translation are disabled Planes per process (thick) : nr3 = 40 npp = 40 ncplane = 729 Planes per process (smooth): nr3s= 25 npps= 25 ncplanes= 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 40 553 13517 25 261 4501 89 855 Generating pointlists ... new r_m : 0.4125 bravais-lattice index = 6 lattice parameter (a_0) = 5.2300 a.u. unit-cell volume = 202.3093 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 20.00 number of Kohn-Sham states= 28 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)= 5.230000 celldm(2)= 0.000000 celldm(3)= 1.414200 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 1.414200 ) 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 0.707114 ) 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) 16 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 Pt tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Pt tau( 2) = ( 0.5000000 0.5000000 0.7071000 ) number of k points= 6 gaussian broad. (Ry)= 0.0200 ngauss = 1 cart. coord. in units 2pi/a_0 k( 1) = ( 0.1250000 0.1250000 0.1178523), wk = 0.1666667 k( 2) = ( 0.1250000 0.1250000 -0.3535568), wk = 0.0833333 k( 3) = ( 0.1250000 0.3750000 0.1178523), wk = 0.3333333 k( 4) = ( 0.1250000 0.3750000 -0.3535568), wk = 0.1666667 k( 5) = ( 0.3750000 0.3750000 0.1178523), wk = 0.1666667 k( 6) = ( 0.3750000 0.3750000 -0.3535568), wk = 0.0833333 G cutoff = 173.2143 ( 13517 G-vectors) FFT grid: ( 27, 27, 40) G cutoff = 83.1428 ( 4501 G-vectors) smooth grid: ( 20, 20, 25) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.49 Mb ( 1140, 28) NL pseudopotentials 0.45 Mb ( 570, 52) Each V/rho on FFT grid 0.44 Mb ( 29160) Each G-vector array 0.10 Mb ( 13517) G-vector shells 0.01 Mb ( 947) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.95 Mb ( 1140, 112) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 0.04 Mb ( 52, 2, 28) Arrays for rho mixing 3.56 Mb ( 29160, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 19.99979, renormalised to 20.00000 Starting wfc are 36 atomic wfcs total cpu time spent up to now is 2.37 secs per-process dynamical memory: 24.6 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.21E-05, avg # of iterations = 4.3 total cpu time spent up to now is 6.25 secs total energy = -138.96709629 Ry Harris-Foulkes estimate = -138.97749923 Ry estimated scf accuracy < 0.01559532 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.80E-05, avg # of iterations = 2.0 total cpu time spent up to now is 8.15 secs total energy = -138.97117180 Ry Harris-Foulkes estimate = -138.97340113 Ry estimated scf accuracy < 0.00371263 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-05, avg # of iterations = 2.0 total cpu time spent up to now is 10.01 secs total energy = -138.97201694 Ry Harris-Foulkes estimate = -138.97202621 Ry estimated scf accuracy < 0.00004200 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-07, avg # of iterations = 2.0 total cpu time spent up to now is 11.70 secs total energy = -138.97202262 Ry Harris-Foulkes estimate = -138.97202264 Ry estimated scf accuracy < 0.00000052 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-09, avg # of iterations = 2.8 total cpu time spent up to now is 13.72 secs total energy = -138.97202275 Ry Harris-Foulkes estimate = -138.97202302 Ry estimated scf accuracy < 0.00000101 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-09, avg # of iterations = 1.0 total cpu time spent up to now is 15.30 secs total energy = -138.97202287 Ry Harris-Foulkes estimate = -138.97202289 Ry estimated scf accuracy < 0.00000007 Ry iteration # 7 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.36E-10, avg # of iterations = 2.0 total cpu time spent up to now is 17.11 secs End of self-consistent calculation k = 0.1250 0.1250 0.1179 ( 568 PWs) bands (ev): 8.5596 8.5596 11.3057 11.3057 11.7151 11.7151 13.1877 13.1877 13.7959 13.7959 14.8345 14.8345 14.8348 14.8348 15.8316 15.8316 16.5800 16.5800 17.0320 17.0320 17.8731 17.8731 20.9175 20.9175 27.1399 27.1399 29.5115 29.5115 k = 0.1250 0.1250-0.3536 ( 570 PWs) bands (ev): 10.7510 10.7510 10.7510 10.7510 12.5514 12.5514 12.5514 12.5514 13.6698 13.6698 13.6698 13.6698 15.6488 15.6488 15.6488 15.6488 15.9167 15.9167 15.9167 15.9167 17.9551 17.9551 17.9551 17.9551 31.4016 31.4016 31.4016 31.4016 k = 0.1250 0.3750 0.1179 ( 562 PWs) bands (ev): 10.6575 10.6575 11.9518 11.9518 12.5978 12.5978 12.9183 12.9183 13.6526 13.6526 13.7619 13.7619 15.0774 15.0774 15.5433 15.5433 16.7924 16.7924 17.5635 17.5635 17.8705 17.8705 22.3708 22.3708 24.1890 24.1890 29.5007 29.5007 k = 0.1250 0.3750-0.3536 ( 564 PWs) bands (ev): 10.8153 10.8153 10.8154 10.8154 13.3159 13.3159 13.3159 13.3159 14.4662 14.4662 14.4662 14.4662 14.9165 14.9165 14.9165 14.9165 17.2191 17.2191 17.2191 17.2191 19.3671 19.3671 19.3671 19.3671 25.3057 25.3057 25.3057 25.3057 k = 0.3750 0.3750 0.1179 ( 558 PWs) bands (ev): 11.1035 11.1035 11.2239 11.2239 11.5369 11.5369 11.8280 11.8280 15.0597 15.0597 15.1942 15.1942 16.7311 16.7311 17.1103 17.1103 17.4785 17.4785 18.0150 18.0150 19.1385 19.1385 23.3798 23.3798 24.6460 24.6460 28.1255 28.1255 k = 0.3750 0.3750-0.3536 ( 552 PWs) bands (ev): 12.3296 12.3296 12.3296 12.3296 12.6593 12.6593 12.6593 12.6593 13.1318 13.1318 13.1318 13.1318 15.8586 15.8586 15.8586 15.8586 17.4574 17.4574 17.4574 17.4574 21.9894 21.9894 21.9894 21.9894 27.1114 27.1114 27.1115 27.1115 the Fermi energy is 17.7952 ev ! total energy = -138.97202288 Ry Harris-Foulkes estimate = -138.97202288 Ry estimated scf accuracy < 3.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 34.67317929 Ry hartree contribution = 7.42599081 Ry xc contribution = -57.09341758 Ry ewald contribution = -123.97695707 Ry smearing contrib. (-TS) = -0.00081834 Ry convergence has been achieved in 7 iterations entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 14.99 0.00042660 0.00000000 0.00000000 62.76 0.00 0.00 0.00000000 0.00042660 0.00000000 0.00 62.76 0.00 0.00000000 0.00000000 -0.00054749 0.00 0.00 -80.54 Writing output data file ptt.save PWSCF : 22.43s CPU time, 22.66s wall time init_run : 2.28s CPU electrons : 14.74s CPU stress : 5.22s CPU Called by init_run: wfcinit : 0.46s CPU potinit : 0.06s CPU Called by electrons: c_bands : 9.31s CPU ( 8 calls, 1.164 s avg) sum_band : 3.37s CPU ( 8 calls, 0.422 s avg) v_of_rho : 0.06s CPU ( 8 calls, 0.007 s avg) newd : 1.99s CPU ( 8 calls, 0.249 s avg) mix_rho : 0.12s CPU ( 8 calls, 0.015 s avg) Called by c_bands: init_us_2 : 0.06s CPU ( 108 calls, 0.001 s avg) cegterg : 8.73s CPU ( 48 calls, 0.182 s avg) Called by *egterg: h_psi : 6.79s CPU ( 172 calls, 0.039 s avg) s_psi : 0.36s CPU ( 172 calls, 0.002 s avg) g_psi : 0.15s CPU ( 118 calls, 0.001 s avg) cdiaghg : 0.53s CPU ( 160 calls, 0.003 s avg) Called by h_psi: add_vuspsi : 0.34s CPU ( 172 calls, 0.002 s avg) General routines calbec : 0.43s CPU ( 226 calls, 0.002 s avg) cft3s : 6.58s CPU ( 17641 calls, 0.000 s avg) interpolate : 0.16s CPU ( 64 calls, 0.003 s avg) davcio : 0.00s CPU ( 156 calls, 0.000 s avg) Parallel routines PWCOND/examples/example02/reference/pt.cond.out0000644000077300007730000003253612341371504022020 0ustar giannozzgiannozz Program POST-PROC v.4.1CVS starts ... Today is 26Feb2009 at 16:21:34 Check: negative/imaginary core charge= -0.000004 0.000000 ===== INPUT FILE containing the left lead ===== GEOMETRY: lattice parameter (a_0) = 5.2300 a.u. the volume = 202.3093 (a.u.)^3 the cross section = 27.3529 (a.u.)^2 l of the unit cell = 1.4142 (a_0) number of atoms/cell = 2 number of atomic types = 1 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 1.4142 ) Cartesian axes site n. atom positions (a_0 units) 1 Pt tau( 1)=( 0.0000 0.0000 1.4142 ) 2 Pt tau( 2)=( 0.5000 0.5000 0.7071 ) nr1s = 20 nr2s = 20 nr3s = 25 nrx1s = 20 nrx2s = 20 nrx3s = 25 nr1 = 27 nr2 = 27 nr3 = 40 nrx1 = 27 nrx2 = 27 nrx3 = 40 _______________________________ Radii of nonlocal spheres: type ibeta ang. mom. radius (a_0 units) Pt 1 2 0.6547 Pt 2 2 0.6547 Pt 3 2 0.6547 Pt 4 2 0.6547 Pt 5 1 0.6547 Pt 6 1 0.6547 ----- General information ----- ----- Complex band structure calculation ----- Noncollinear calculations Noncollinear calculations with spin-orbit nrx = 20 nry = 20 nz1 = 11 energy0 = 0.0E+00 denergy = -2.0E-01 nenergy = 1 ecut2d = 3.0E+01 ewind = 4.0E+00 epsproj = 1.0E-07 number of k_|| points= 1 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000), wk = 1.0000000 ----- Information about left lead ----- nocros = 26 noins = 26 norb = 78 norbf = 78 nrz = 25 iorb type ibeta ang. mom. m position (a_0) 1 1 1 2 1 taunew( 1)=( 0.0000 0.0000 0.0000) 2 1 1 2 2 taunew( 2)=( 0.0000 0.0000 0.0000) 3 1 1 2 3 taunew( 3)=( 0.0000 0.0000 0.0000) 4 1 1 2 4 taunew( 4)=( 0.0000 0.0000 0.0000) 5 1 1 2 5 taunew( 5)=( 0.0000 0.0000 0.0000) 6 1 2 2 1 taunew( 6)=( 0.0000 0.0000 0.0000) 7 1 2 2 2 taunew( 7)=( 0.0000 0.0000 0.0000) 8 1 2 2 3 taunew( 8)=( 0.0000 0.0000 0.0000) 9 1 2 2 4 taunew( 9)=( 0.0000 0.0000 0.0000) 10 1 2 2 5 taunew( 10)=( 0.0000 0.0000 0.0000) 11 1 3 2 1 taunew( 11)=( 0.0000 0.0000 0.0000) 12 1 3 2 2 taunew( 12)=( 0.0000 0.0000 0.0000) 13 1 3 2 3 taunew( 13)=( 0.0000 0.0000 0.0000) 14 1 3 2 4 taunew( 14)=( 0.0000 0.0000 0.0000) 15 1 3 2 5 taunew( 15)=( 0.0000 0.0000 0.0000) 16 1 4 2 1 taunew( 16)=( 0.0000 0.0000 0.0000) 17 1 4 2 2 taunew( 17)=( 0.0000 0.0000 0.0000) 18 1 4 2 3 taunew( 18)=( 0.0000 0.0000 0.0000) 19 1 4 2 4 taunew( 19)=( 0.0000 0.0000 0.0000) 20 1 4 2 5 taunew( 20)=( 0.0000 0.0000 0.0000) 21 1 5 1 1 taunew( 21)=( 0.0000 0.0000 0.0000) 22 1 5 1 2 taunew( 22)=( 0.0000 0.0000 0.0000) 23 1 5 1 3 taunew( 23)=( 0.0000 0.0000 0.0000) 24 1 6 1 1 taunew( 24)=( 0.0000 0.0000 0.0000) 25 1 6 1 2 taunew( 25)=( 0.0000 0.0000 0.0000) 26 1 6 1 3 taunew( 26)=( 0.0000 0.0000 0.0000) 27 1 1 2 1 taunew( 27)=( 0.5000 0.5000 0.7071) 28 1 1 2 2 taunew( 28)=( 0.5000 0.5000 0.7071) 29 1 1 2 3 taunew( 29)=( 0.5000 0.5000 0.7071) 30 1 1 2 4 taunew( 30)=( 0.5000 0.5000 0.7071) 31 1 1 2 5 taunew( 31)=( 0.5000 0.5000 0.7071) 32 1 2 2 1 taunew( 32)=( 0.5000 0.5000 0.7071) 33 1 2 2 2 taunew( 33)=( 0.5000 0.5000 0.7071) 34 1 2 2 3 taunew( 34)=( 0.5000 0.5000 0.7071) 35 1 2 2 4 taunew( 35)=( 0.5000 0.5000 0.7071) 36 1 2 2 5 taunew( 36)=( 0.5000 0.5000 0.7071) 37 1 3 2 1 taunew( 37)=( 0.5000 0.5000 0.7071) 38 1 3 2 2 taunew( 38)=( 0.5000 0.5000 0.7071) 39 1 3 2 3 taunew( 39)=( 0.5000 0.5000 0.7071) 40 1 3 2 4 taunew( 40)=( 0.5000 0.5000 0.7071) 41 1 3 2 5 taunew( 41)=( 0.5000 0.5000 0.7071) 42 1 4 2 1 taunew( 42)=( 0.5000 0.5000 0.7071) 43 1 4 2 2 taunew( 43)=( 0.5000 0.5000 0.7071) 44 1 4 2 3 taunew( 44)=( 0.5000 0.5000 0.7071) 45 1 4 2 4 taunew( 45)=( 0.5000 0.5000 0.7071) 46 1 4 2 5 taunew( 46)=( 0.5000 0.5000 0.7071) 47 1 5 1 1 taunew( 47)=( 0.5000 0.5000 0.7071) 48 1 5 1 2 taunew( 48)=( 0.5000 0.5000 0.7071) 49 1 5 1 3 taunew( 49)=( 0.5000 0.5000 0.7071) 50 1 6 1 1 taunew( 50)=( 0.5000 0.5000 0.7071) 51 1 6 1 2 taunew( 51)=( 0.5000 0.5000 0.7071) 52 1 6 1 3 taunew( 52)=( 0.5000 0.5000 0.7071) 53 1 1 2 1 taunew( 53)=( 0.0000 0.0000 1.4142) 54 1 1 2 2 taunew( 54)=( 0.0000 0.0000 1.4142) 55 1 1 2 3 taunew( 55)=( 0.0000 0.0000 1.4142) 56 1 1 2 4 taunew( 56)=( 0.0000 0.0000 1.4142) 57 1 1 2 5 taunew( 57)=( 0.0000 0.0000 1.4142) 58 1 2 2 1 taunew( 58)=( 0.0000 0.0000 1.4142) 59 1 2 2 2 taunew( 59)=( 0.0000 0.0000 1.4142) 60 1 2 2 3 taunew( 60)=( 0.0000 0.0000 1.4142) 61 1 2 2 4 taunew( 61)=( 0.0000 0.0000 1.4142) 62 1 2 2 5 taunew( 62)=( 0.0000 0.0000 1.4142) 63 1 3 2 1 taunew( 63)=( 0.0000 0.0000 1.4142) 64 1 3 2 2 taunew( 64)=( 0.0000 0.0000 1.4142) 65 1 3 2 3 taunew( 65)=( 0.0000 0.0000 1.4142) 66 1 3 2 4 taunew( 66)=( 0.0000 0.0000 1.4142) 67 1 3 2 5 taunew( 67)=( 0.0000 0.0000 1.4142) 68 1 4 2 1 taunew( 68)=( 0.0000 0.0000 1.4142) 69 1 4 2 2 taunew( 69)=( 0.0000 0.0000 1.4142) 70 1 4 2 3 taunew( 70)=( 0.0000 0.0000 1.4142) 71 1 4 2 4 taunew( 71)=( 0.0000 0.0000 1.4142) 72 1 4 2 5 taunew( 72)=( 0.0000 0.0000 1.4142) 73 1 5 1 1 taunew( 73)=( 0.0000 0.0000 1.4142) 74 1 5 1 2 taunew( 74)=( 0.0000 0.0000 1.4142) 75 1 5 1 3 taunew( 75)=( 0.0000 0.0000 1.4142) 76 1 6 1 1 taunew( 76)=( 0.0000 0.0000 1.4142) 77 1 6 1 2 taunew( 77)=( 0.0000 0.0000 1.4142) 78 1 6 1 3 taunew( 78)=( 0.0000 0.0000 1.4142) k slab z(k) z(k+1) crossing(iorb=1,norb) 1 0.0000 0.0566 0.0566 111111111111111111111111111111111111111111111111111100000000000000000000000000 2 0.0566 0.1131 0.0566 111111111111111111111111111111111111111111111111111100000000000000000000000000 3 0.1131 0.1697 0.0566 111111111111111111111111111111111111111111111111111100000000000000000000000000 4 0.1697 0.2263 0.0566 111111111111111111111111111111111111111111111111111100000000000000000000000000 5 0.2263 0.2828 0.0566 111111111111111111111111111111111111111111111111111100000000000000000000000000 6 0.2828 0.3394 0.0566 111111111111111111111111111111111111111111111111111100000000000000000000000000 7 0.3394 0.3960 0.0566 111111111111111111111111111111111111111111111111111100000000000000000000000000 8 0.3960 0.4525 0.0566 111111111111111111111111111111111111111111111111111100000000000000000000000000 9 0.4525 0.5091 0.0566 111111111111111111111111111111111111111111111111111100000000000000000000000000 10 0.5091 0.5657 0.0566 111111111111111111111111111111111111111111111111111100000000000000000000000000 11 0.5657 0.6222 0.0566 111111111111111111111111111111111111111111111111111100000000000000000000000000 12 0.6222 0.6788 0.0566 111111111111111111111111111111111111111111111111111100000000000000000000000000 13 0.6788 0.7354 0.0566 000000000000000000000000001111111111111111111111111100000000000000000000000000 14 0.7354 0.7920 0.0566 000000000000000000000000001111111111111111111111111111111111111111111111111111 15 0.7920 0.8485 0.0566 000000000000000000000000001111111111111111111111111111111111111111111111111111 16 0.8485 0.9051 0.0566 000000000000000000000000001111111111111111111111111111111111111111111111111111 17 0.9051 0.9617 0.0566 000000000000000000000000001111111111111111111111111111111111111111111111111111 18 0.9617 1.0182 0.0566 000000000000000000000000001111111111111111111111111111111111111111111111111111 19 1.0182 1.0748 0.0566 000000000000000000000000001111111111111111111111111111111111111111111111111111 20 1.0748 1.1314 0.0566 000000000000000000000000001111111111111111111111111111111111111111111111111111 21 1.1314 1.1879 0.0566 000000000000000000000000001111111111111111111111111111111111111111111111111111 22 1.1879 1.2445 0.0566 000000000000000000000000001111111111111111111111111111111111111111111111111111 23 1.2445 1.3011 0.0566 000000000000000000000000001111111111111111111111111111111111111111111111111111 24 1.3011 1.3576 0.0566 000000000000000000000000001111111111111111111111111111111111111111111111111111 25 1.3576 1.4142 0.0566 000000000000000000000000001111111111111111111111111111111111111111111111111111 k( 1) = ( 0.0000000 0.0000000), wk = 1.0000000 ngper, shell number = 69 13 ngper, ngper*npol, n2d = 69 138 128 Nchannels of the left tip = 6 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.0642000 0.0000000 0.0000000 -0.0642000 0.0000000 0.0000000 -0.1970564 0.0000000 0.0000000 -0.1970564 0.0000000 0.0000000 -0.3204214 0.0000000 0.0000000 -0.3204214 0.0000000 0.0000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.0642000 0.0000000 0.0000000 0.0642000 0.0000000 0.0000000 0.1970564 0.0000000 0.0000000 0.1970564 0.0000000 0.0000000 0.3204214 0.0000000 0.0000000 0.3204214 0.0000000 0.0000000 PWCOND : 50.71s CPU time, 54.11s wall time init : 3.05s CPU poten : 0.02s CPU local : 2.65s CPU scatter_forw : 38.54s CPU compbs : 6.47s CPU compbs_2 : 5.42s CPU PWCOND/examples/example02/reference/pt4.out0000644000077300007730000002360612341371504021160 0ustar giannozzgiannozz Program PWSCF v.4.1a starts ... Today is 10Jul2009 at 17:49:50 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 Found symmetry operation: I + ( -0.5000 -0.5000 0.2500) This is a supercell, fractional translation are disabled Planes per process (thick) : nr3 = 60 npp = 60 ncplane = 576 Planes per process (smooth): nr3s= 48 npps= 48 ncplanes= 324 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 60 325 12501 48 221 6843 69 1149 Generating pointlists ... new r_m : 0.4125 bravais-lattice index = 6 lattice parameter (a_0) = 5.2300 a.u. unit-cell volume = 404.6186 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 1 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 25.0000 Ry charge density cutoff = 150.0000 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)= 5.230000 celldm(2)= 0.000000 celldm(3)= 2.828400 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 2.828400 ) 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 0.353557 ) 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) 16 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 Pt tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Pt tau( 2) = ( 0.5000000 0.5000000 0.7071000 ) 3 Pt tau( 3) = ( 0.0000000 0.0000000 1.4142000 ) 4 Pt tau( 4) = ( 0.5000000 0.5000000 2.1213000 ) number of k points= 1 gaussian broad. (Ry)= 0.0200 ngauss = 1 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 -0.1767784), wk = 1.0000000 G cutoff = 103.9286 ( 12501 G-vectors) FFT grid: ( 24, 24, 60) G cutoff = 69.2857 ( 6843 G-vectors) smooth grid: ( 18, 18, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.25 Mb ( 1708, 48) NL pseudopotentials 1.36 Mb ( 854, 104) Each V/rho on FFT grid 0.53 Mb ( 34560) Each G-vector array 0.10 Mb ( 12501) G-vector shells 0.01 Mb ( 930) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.00 Mb ( 1708, 192) Each subspace H/S matrix 0.56 Mb ( 192, 192) Each matrix 0.15 Mb ( 104, 2, 48) Arrays for rho mixing 4.22 Mb ( 34560, 8) Check: negative/imaginary core charge= -0.000009 0.000000 Initial potential from superposition of free atoms starting charge 39.99958, renormalised to 40.00000 Starting wfc are 72 atomic wfcs total cpu time spent up to now is 2.24 secs per-process dynamical memory: 29.2 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 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 = 1.25E-04, avg # of iterations = 3.0 total cpu time spent up to now is 4.69 secs total energy = -278.15697345 Ry Harris-Foulkes estimate = -278.20239645 Ry estimated scf accuracy < 0.06977398 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-04, avg # of iterations = 2.0 total cpu time spent up to now is 6.18 secs total energy = -278.17074500 Ry Harris-Foulkes estimate = -278.17628570 Ry estimated scf accuracy < 0.00874948 Ry iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-05, avg # of iterations = 2.0 total cpu time spent up to now is 7.66 secs total energy = -278.17279304 Ry Harris-Foulkes estimate = -278.17299142 Ry estimated scf accuracy < 0.00039721 Ry iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.93E-07, avg # of iterations = 2.0 total cpu time spent up to now is 9.08 secs total energy = -278.17285289 Ry Harris-Foulkes estimate = -278.17285410 Ry estimated scf accuracy < 0.00000384 Ry iteration # 5 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.61E-09, avg # of iterations = 3.0 total cpu time spent up to now is 10.60 secs total energy = -278.17285448 Ry Harris-Foulkes estimate = -278.17285465 Ry estimated scf accuracy < 0.00000025 Ry iteration # 6 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.20E-10, avg # of iterations = 2.0 total cpu time spent up to now is 12.08 secs total energy = -278.17285454 Ry Harris-Foulkes estimate = -278.17285455 Ry estimated scf accuracy < 0.00000001 Ry iteration # 7 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-11, avg # of iterations = 2.0 total cpu time spent up to now is 13.53 secs End of self-consistent calculation k = 0.2500 0.2500-0.1768 ( 854 PWs) bands (ev): 10.7016 10.7016 10.7016 10.7016 12.2150 12.2150 12.2150 12.2150 12.4196 12.4196 12.4196 12.4196 12.6364 12.6364 12.6364 12.6364 13.2846 13.2846 13.2846 13.2846 13.6790 13.6790 13.6790 13.6790 15.6558 15.6558 15.6558 15.6558 15.8635 15.8635 15.8635 15.8635 15.9885 15.9885 15.9885 15.9885 17.3203 17.3203 17.3203 17.3203 17.8549 17.8549 17.8549 17.8549 21.8692 21.8692 21.8692 21.8692 the Fermi energy is 17.5876 ev ! total energy = -278.17285455 Ry Harris-Foulkes estimate = -278.17285455 Ry estimated scf accuracy < 1.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 69.14984096 Ry hartree contribution = 14.76150482 Ry xc contribution = -114.13828048 Ry ewald contribution = -247.95391414 Ry smearing contrib. (-TS) = 0.00799428 Ry convergence has been achieved in 7 iterations Writing output data file pt4.save PWSCF : 13.62s CPU time, 14.14s wall time init_run : 2.14s CPU electrons : 11.29s CPU Called by init_run: wfcinit : 0.27s CPU potinit : 0.06s CPU Called by electrons: c_bands : 4.76s CPU ( 8 calls, 0.595 s avg) sum_band : 3.53s CPU ( 8 calls, 0.442 s avg) v_of_rho : 0.07s CPU ( 8 calls, 0.008 s avg) newd : 3.01s CPU ( 8 calls, 0.376 s avg) mix_rho : 0.14s CPU ( 8 calls, 0.017 s avg) Called by c_bands: init_us_2 : 0.02s CPU ( 17 calls, 0.001 s avg) cegterg : 4.47s CPU ( 8 calls, 0.559 s avg) Called by *egterg: h_psi : 3.30s CPU ( 27 calls, 0.122 s avg) s_psi : 0.29s CPU ( 27 calls, 0.011 s avg) g_psi : 0.06s CPU ( 18 calls, 0.004 s avg) cdiaghg : 0.26s CPU ( 25 calls, 0.010 s avg) Called by h_psi: add_vuspsi : 0.26s CPU ( 27 calls, 0.010 s avg) General routines calbec : 0.33s CPU ( 35 calls, 0.009 s avg) cft3s : 3.16s CPU ( 5394 calls, 0.001 s avg) interpolate : 0.18s CPU ( 64 calls, 0.003 s avg) davcio : 0.00s CPU ( 7 calls, 0.000 s avg) Parallel routines PWCOND/examples/example02/run_example0000755000077300007730000001125012341371504020217 0ustar giannozzgiannozz#!/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 to calculate the total energy" $ECHO "of fcc-Pt with a fully relativistic " $ECHO "pseudo-potential including spin-orbit coupling." $ECHO "pwcond.x is used to calculate the complex bands" $ECHO "including spin-orbit coupling." # set the needed environment variables . ../../../environment_variables # required executables and pseudopotentials BIN_LIST="pw.x pwcond.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 $PARA_POSTFIX" PWCOND_COMMAND="$PARA_PREFIX $BIN_DIR/pwcond.x $PARA_POSTFIX" $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO " running pwcond.x as: $PWCOND_COMMAND" $ECHO # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/pwscf* $ECHO " done" # a self-consistent calculation of Pt in a tetragonal cell cat > pt.tet.in << EOF &control calculation='scf', restart_mode='from_scratch', pseudo_dir = '$PSEUDO_DIR/', tstress=.true., outdir='$TMP_DIR/', prefix='ptt', / &system ibrav = 6, celldm(1) =5.23, celldm(3) =1.4142, nat= 2, ntyp= 1, noncolin=.true., lspinorb=.true., starting_magnetization(1)=0.0, ecutwfc = 30.0, ecutrho = 250.0, occupations='smearing', smearing='methfessel-paxton', degauss=0.02 / &electrons conv_thr = 1.0e-8 mixing_beta = 0.7 / ATOMIC_SPECIES Pt 0.0 Pt.rel-pz-n-rrkjus.UPF ATOMIC_POSITIONS Pt 0. 0. 0. Pt 0.5 0.5 0.7071 K_POINTS (automatic) 4 4 3 1 1 1 EOF $ECHO " running the scf calculation for Pt with tetragonal cell...\c" $PW_COMMAND < pt.tet.in > pt.tet.out check_failure $? $ECHO " done" # Calculation of the complex bands of Pt cat > pt.cond.in << EOF &inputcond outdir='$TMP_DIR/' prefixl='ptt' band_file = 'bands.pt' ikind=0 energy0=0.0d0 denergy=-0.2d0 ewind=4.d0 epsproj=1.d-7 / 1 0.0 0.0 1.0 1 EOF $ECHO " running the calculation of the complex bands of Pt...\c" $PWCOND_COMMAND < pt.cond.in > pt.cond.out check_failure $? $ECHO " done" cat > pt4.in << EOF &control calculation='scf', restart_mode='from_scratch', pseudo_dir = '$PSEUDO_DIR', outdir='$TMP_DIR', prefix='pt4', / &system ibrav = 6, celldm(1) =5.23, celldm(3) =2.8284, nat= 4, ntyp= 1, noncolin=.true., lspinorb=.true., ecutwfc = 25.0, ecutrho = 150.0, occupations='smearing', smearing='methfessel-paxton', degauss=0.02 / &electrons conv_thr = 1.0e-8 mixing_beta = 0.7 / ATOMIC_SPECIES Pt 0.0 Pt.rel-pz-n-rrkjus.UPF ATOMIC_POSITIONS Pt 0. 0. 0. Pt 0.5 0.5 0.7071 Pt 0. 0. 1.4142 Pt 0.5 0.5 2.1213 K_POINTS (automatic) 2 2 1 1 1 1 EOF $ECHO " running the self-consistent calculation of fcc-Pt with 4 atoms...\c" $PW_COMMAND < pt4.in > pt4.out check_failure $? $ECHO " done" # Calculation of the transmission of Pt cat > pt.cond_t.in << EOF &inputcond outdir='$TMP_DIR/' prefixt='pt4' bdl=1.4142, ikind=1 energy0=0.0d0 denergy=-0.2d0 ewind=4.d0 epsproj=1.d-7 / 1 0.0 0.0 1.0 1 EOF $ECHO " running the calculation of the transmission of fcc Pt...\c" $PWCOND_COMMAND < pt.cond_t.in > pt.cond_t.out check_failure $? $ECHO " done" $ECHO $ECHO "$EXAMPLE_DIR: done" PWCOND/examples/clean_all0000755000077300007730000000005512341371504016016 0ustar giannozzgiannozz#!/bin/bash \rm -rf */results* >& /dev/null PWCOND/examples/example03/0000755000077300007730000000000012341371517015760 5ustar giannozzgiannozzPWCOND/examples/example03/README0000644000077300007730000000337112341371504016640 0ustar giannozzgiannozz This example shows how to use pw.x and pwcond.x to compute the complex band structure (CBS) and transmittance within DFT+U for an Au monatomic chain with a CO impurity. The Hubbard potential is included in the coefficients of the non-local part of the pseudopotential (PP), as described in: G. Sclauzero, A. Dal Corso, Phys. Rev. B 87, 085108 (2013) The plain LDA result is compared with the LDA+U result (using U=3 eV), therefore the following calculations are performed first without, and then with the Hubbard U potential. 1.) Visualization of the CBS: a) A pw.x calculation provides the self-consistent potential for a perfect Au monatomic chain (1 atom per cell). b) A pwcond.x calculation gives for every energy in the chosen range the CBS of the Au chain. Notice how the 5d-states of Au are pushed away from the Fermi energy by the Hubbard U potential. 2.) Calculation of the transmittance through the chain with the impurity: a) Two pw.x calculations provide the self-consistent potentials for a perfect Au chain (used as left and right lead) and for a Au chain (6 atoms long) with a CO molecule adsorbed atop the central Au atom (scattering region). b) A pwcond.x calculation gives the transmittance through the Au chain with the adsorbed impurity for selected energies around the Fermi level. You can plot the results with Gnuplot using the automatically generated script. N.B.: 1. In order to make the tests faster, these calculations are not fully converged with respect to k points, cut-off and size of the cell. 2. The PP must contain the AE wavefunctions for the valence orbitals that are included in the Hubbard term (e.g. using lsave_wfc=.true. when generating the PP through ld1.x). PWCOND/examples/example03/reference/0000755000077300007730000000000012341371517017716 5ustar giannozzgiannozzPWCOND/examples/example03/reference/bandsU.Auwire.im0000644000077300007730000030473512341371504022724 0ustar giannozzgiannozz# Im(k), E-Ef # k-point 1 0.6930 1.0000 -0.1270 1.0000 -0.1270 1.0000 -0.4845 1.0000 0.9007 1.0000 0.9006 1.0000 -0.4951 1.0000 -0.4951 1.0000 -0.5402 1.0000 -0.6142 1.0000 -0.6231 1.0000 -0.6119 1.0000 -0.6119 1.0000 -0.7531 1.0000 -0.7492 1.0000 -0.7492 1.0000 -0.7845 1.0000 -0.8289 1.0000 -0.8136 1.0000 -0.8092 1.0000 -0.8092 1.0000 -0.8559 1.0000 -0.8471 1.0000 -0.8393 1.0000 -0.8393 1.0000 -0.9798 1.0000 -0.9710 1.0000 -0.9710 1.0000 -0.9798 1.0000 -0.9710 1.0000 -0.9710 1.0000 -0.8289 1.0000 -0.8559 1.0000 -0.7531 1.0000 -0.8471 1.0000 -0.8393 1.0000 -0.8393 1.0000 -0.8136 1.0000 -0.7845 1.0000 -0.8092 1.0000 -0.8092 1.0000 -0.6142 1.0000 -0.7492 1.0000 -0.7492 1.0000 -0.4845 1.0000 -0.6231 1.0000 -0.6119 1.0000 -0.6119 1.0000 -0.5402 1.0000 0.6930 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-3.8000 -0.4745 -3.8000 0.6589 -3.8000 0.6589 -3.8000 -0.3941 -3.8500 0.6652 -3.8500 0.6652 -3.8500 -0.4775 -3.8500 -0.4782 -3.8500 -0.6617 -3.8500 -0.7605 -3.8500 -0.6556 -3.8500 -0.6556 -3.8500 -0.7076 -3.8500 -0.7746 -3.8500 -0.7558 -3.8500 -0.7558 -3.8500 -0.8753 -3.8500 -0.8697 -3.8500 -0.8697 -3.8500 -0.9409 -3.8500 -0.9063 -3.8500 -0.9278 -3.8500 -0.9230 -3.8500 -0.9230 -3.8500 -0.9599 -3.8500 -0.9683 -3.8500 -0.9486 -3.8500 -0.9486 -3.8500 -0.9409 -3.8500 -0.8753 -3.8500 -0.9683 -3.8500 -0.9599 -3.8500 -0.7605 -3.8500 -0.9486 -3.8500 -0.9486 -3.8500 -0.9063 -3.8500 -0.9278 -3.8500 -0.9230 -3.8500 -0.9230 -3.8500 -0.8697 -3.8500 -0.8697 -3.8500 -0.6617 -3.8500 -0.7746 -3.8500 -0.7076 -3.8500 -0.3941 -3.8500 -0.7558 -3.8500 -0.7558 -3.8500 -0.6556 -3.8500 -0.6556 -3.8500 -0.4775 -3.8500 -0.4782 -3.8500 0.6652 -3.8500 0.6652 -3.8500 -0.3974 -3.9000 0.6712 -3.9000 0.6712 -3.9000 -0.4812 -3.9000 -0.4819 -3.9000 -0.6633 -3.9000 -0.7619 -3.9000 -0.7091 -3.9000 -0.6572 -3.9000 -0.6572 -3.9000 -0.7760 -3.9000 -0.7572 -3.9000 -0.7572 -3.9000 -0.8765 -3.9000 -0.8709 -3.9000 -0.8709 -3.9000 -0.9420 -3.9000 -0.9075 -3.9000 -0.9289 -3.9000 -0.9610 -3.9000 -0.9242 -3.9000 -0.9242 -3.9000 -0.9694 -3.9000 -0.9496 -3.9000 -0.9496 -3.9000 -0.9420 -3.9000 -0.8765 -3.9000 -0.9694 -3.9000 -0.9610 -3.9000 -0.7619 -3.9000 -0.9496 -3.9000 -0.9496 -3.9000 -0.9075 -3.9000 -0.9289 -3.9000 -0.9242 -3.9000 -0.9242 -3.9000 -0.8709 -3.9000 -0.8709 -3.9000 -0.6633 -3.9000 -0.7760 -3.9000 -0.7091 -3.9000 -0.3974 -3.9000 -0.7572 -3.9000 -0.7572 -3.9000 -0.6572 -3.9000 -0.6572 -3.9000 -0.4812 -3.9000 -0.4819 -3.9000 0.6712 -3.9000 0.6712 -3.9000 -0.4006 -3.9500 0.6770 -3.9500 0.6770 -3.9500 -0.4848 -3.9500 -0.4855 -3.9500 -0.6649 -3.9500 -0.7633 -3.9500 -0.7106 -3.9500 -0.6588 -3.9500 -0.6588 -3.9500 -0.7774 -3.9500 -0.7586 -3.9500 -0.7586 -3.9500 -0.8777 -3.9500 -0.8721 -3.9500 -0.8721 -3.9500 -0.9431 -3.9500 -0.9087 -3.9500 -0.9301 -3.9500 -0.9253 -3.9500 -0.9253 -3.9500 -0.9621 -3.9500 -0.9705 -3.9500 -0.9507 -3.9500 -0.9507 -3.9500 -0.9431 -3.9500 -0.8777 -3.9500 -0.9705 -3.9500 -0.9621 -3.9500 -0.7633 -3.9500 -0.9507 -3.9500 -0.9507 -3.9500 -0.9087 -3.9500 -0.9301 -3.9500 -0.9253 -3.9500 -0.9253 -3.9500 -0.8721 -3.9500 -0.8721 -3.9500 -0.6649 -3.9500 -0.7774 -3.9500 -0.7106 -3.9500 -0.4006 -3.9500 -0.7586 -3.9500 -0.7586 -3.9500 -0.6588 -3.9500 -0.6588 -3.9500 -0.4848 -3.9500 -0.4855 -3.9500 0.6770 -3.9500 0.6770 -3.9500 PWCOND/examples/example03/reference/bands.Auwire.co_re0000644000077300007730000000003512341371504023243 0ustar giannozzgiannozz# Re(k), E-Ef # k-point 1 PWCOND/examples/example03/reference/bandsU.Auwire.re0000644000077300007730000002654512341371504022725 0ustar giannozzgiannozz# Re(k), E-Ef # k-point 1 0.3181 1.0000 -0.3181 1.0000 0.3154 0.9500 -0.3154 0.9500 0.3125 0.9000 -0.3125 0.9000 0.3097 0.8500 -0.3097 0.8500 0.3067 0.8000 -0.3067 0.8000 0.3037 0.7500 -0.3037 0.7500 0.3005 0.7000 -0.3005 0.7000 0.2973 0.6500 -0.2973 0.6500 0.2939 0.6000 -0.2939 0.6000 0.2905 0.5500 -0.2905 0.5500 0.2869 0.5000 -0.2869 0.5000 0.2832 0.4500 -0.2832 0.4500 0.2794 0.4000 -0.2794 0.4000 0.2754 0.3500 -0.2754 0.3500 0.2713 0.3000 -0.2713 0.3000 0.2669 0.2500 -0.2669 0.2500 0.2625 0.2000 -0.2625 0.2000 0.2578 0.1500 -0.2578 0.1500 0.2529 0.1000 -0.2529 0.1000 0.2478 0.0500 -0.2478 0.0500 0.2425 0.0000 -0.2425 0.0000 0.2369 -0.0500 -0.2369 -0.0500 0.2311 -0.1000 -0.2311 -0.1000 0.4877 -0.1000 -0.4877 -0.1000 -0.0148 -0.1500 0.0148 -0.1500 -0.0148 -0.1500 0.0148 -0.1500 0.2250 -0.1500 -0.2250 -0.1500 0.4574 -0.1500 -0.4574 -0.1500 -0.0346 -0.2000 0.0346 -0.2000 -0.0346 -0.2000 0.0346 -0.2000 0.2187 -0.2000 -0.2187 -0.2000 0.4413 -0.2000 -0.4413 -0.2000 -0.0470 -0.2500 0.0470 -0.2500 -0.0470 -0.2500 0.0470 -0.2500 0.2120 -0.2500 -0.2120 -0.2500 0.4289 -0.2500 -0.4289 -0.2500 -0.0569 -0.3000 0.0569 -0.3000 -0.0569 -0.3000 0.0569 -0.3000 0.2050 -0.3000 -0.2050 -0.3000 0.4185 -0.3000 -0.4185 -0.3000 -0.0655 -0.3500 0.0655 -0.3500 -0.0655 -0.3500 0.0655 -0.3500 0.1976 -0.3500 -0.1976 -0.3500 0.4094 -0.3500 -0.4094 -0.3500 -0.0733 -0.4000 0.0733 -0.4000 -0.0733 -0.4000 0.0733 -0.4000 0.1898 -0.4000 -0.1898 -0.4000 0.4013 -0.4000 -0.4013 -0.4000 -0.0805 -0.4500 0.0805 -0.4500 -0.0805 -0.4500 0.0805 -0.4500 0.1816 -0.4500 -0.1816 -0.4500 0.3940 -0.4500 -0.3940 -0.4500 -0.0873 -0.5000 0.0873 -0.5000 -0.0873 -0.5000 0.0873 -0.5000 0.1729 -0.5000 -0.1729 -0.5000 0.3872 -0.5000 -0.3872 -0.5000 -0.0937 -0.5500 0.0937 -0.5500 -0.0937 -0.5500 0.0937 -0.5500 0.1637 -0.5500 -0.1637 -0.5500 0.3810 -0.5500 -0.3810 -0.5500 -0.0999 -0.6000 0.0999 -0.6000 -0.0999 -0.6000 0.0999 -0.6000 0.1538 -0.6000 -0.1538 -0.6000 0.3751 -0.6000 -0.3751 -0.6000 -0.1058 -0.6500 0.1058 -0.6500 -0.1058 -0.6500 0.1058 -0.6500 0.1432 -0.6500 -0.1432 -0.6500 0.3697 -0.6500 -0.3697 -0.6500 -0.1116 -0.7000 0.1116 -0.7000 -0.1116 -0.7000 0.1116 -0.7000 0.1316 -0.7000 -0.1316 -0.7000 0.3645 -0.7000 -0.3645 -0.7000 -0.1172 -0.7500 0.1172 -0.7500 -0.1172 -0.7500 0.1172 -0.7500 0.1189 -0.7500 -0.1189 -0.7500 0.3596 -0.7500 -0.3596 -0.7500 0.1046 -0.8000 -0.1046 -0.8000 -0.1227 -0.8000 0.1227 -0.8000 -0.1227 -0.8000 0.1227 -0.8000 0.3550 -0.8000 -0.3550 -0.8000 0.0879 -0.8500 -0.0879 -0.8500 -0.1280 -0.8500 0.1280 -0.8500 -0.1280 -0.8500 0.1280 -0.8500 0.3505 -0.8500 -0.3505 -0.8500 0.0672 -0.9000 -0.0672 -0.9000 -0.1333 -0.9000 0.1333 -0.9000 -0.1333 -0.9000 0.1333 -0.9000 0.3463 -0.9000 -0.3463 -0.9000 0.0362 -0.9500 -0.0362 -0.9500 -0.1385 -0.9500 0.1385 -0.9500 -0.1385 -0.9500 0.1385 -0.9500 0.3423 -0.9500 -0.3423 -0.9500 -0.1436 -1.0000 0.1436 -1.0000 -0.1436 -1.0000 0.1436 -1.0000 0.3384 -1.0000 -0.3384 -1.0000 -0.1487 -1.0500 0.1487 -1.0500 -0.1487 -1.0500 0.1487 -1.0500 0.3346 -1.0500 -0.3346 -1.0500 -0.1537 -1.1000 0.1537 -1.1000 -0.1537 -1.1000 0.1537 -1.1000 0.3309 -1.1000 -0.3309 -1.1000 -0.1587 -1.1500 0.1587 -1.1500 -0.1587 -1.1500 0.1587 -1.1500 0.3274 -1.1500 -0.3274 -1.1500 -0.1636 -1.2000 0.1636 -1.2000 -0.1636 -1.2000 0.1636 -1.2000 0.3240 -1.2000 -0.3240 -1.2000 0.4571 -1.2000 -0.4571 -1.2000 0.4600 -1.2000 -0.4600 -1.2000 -0.1685 -1.2500 0.1685 -1.2500 -0.1685 -1.2500 0.1685 -1.2500 0.3207 -1.2500 -0.3207 -1.2500 0.4022 -1.2500 -0.4022 -1.2500 0.4035 -1.2500 -0.4035 -1.2500 -0.1734 -1.3000 0.1734 -1.3000 -0.1734 -1.3000 0.1734 -1.3000 0.3174 -1.3000 -0.3174 -1.3000 0.3667 -1.3000 -0.3667 -1.3000 0.3676 -1.3000 -0.3676 -1.3000 -0.1783 -1.3500 0.1783 -1.3500 -0.1783 -1.3500 0.1783 -1.3500 0.3143 -1.3500 -0.3143 -1.3500 0.3370 -1.3500 -0.3370 -1.3500 0.3378 -1.3500 -0.3378 -1.3500 -0.1832 -1.4000 0.1832 -1.4000 -0.1832 -1.4000 0.1832 -1.4000 0.3102 -1.4000 -0.3102 -1.4000 0.3109 -1.4000 -0.3109 -1.4000 0.3112 -1.4000 -0.3112 -1.4000 -0.1881 -1.4500 0.1881 -1.4500 -0.1881 -1.4500 0.1881 -1.4500 0.2848 -1.4500 -0.2848 -1.4500 0.2855 -1.4500 -0.2855 -1.4500 0.3081 -1.4500 -0.3081 -1.4500 -0.1929 -1.5000 0.1929 -1.5000 -0.1929 -1.5000 0.1929 -1.5000 0.2602 -1.5000 -0.2602 -1.5000 0.2608 -1.5000 -0.2608 -1.5000 0.3052 -1.5000 -0.3052 -1.5000 -0.1978 -1.5500 0.1978 -1.5500 -0.1978 -1.5500 0.1978 -1.5500 0.2355 -1.5500 -0.2355 -1.5500 0.2361 -1.5500 -0.2361 -1.5500 0.3022 -1.5500 -0.3022 -1.5500 -0.2027 -1.6000 0.2027 -1.6000 -0.2027 -1.6000 0.2027 -1.6000 0.2103 -1.6000 -0.2103 -1.6000 0.2109 -1.6000 -0.2109 -1.6000 0.2994 -1.6000 -0.2994 -1.6000 0.1837 -1.6500 -0.1837 -1.6500 0.1843 -1.6500 -0.1843 -1.6500 -0.2075 -1.6500 0.2075 -1.6500 -0.2075 -1.6500 0.2075 -1.6500 0.2965 -1.6500 -0.2965 -1.6500 0.1548 -1.7000 -0.1548 -1.7000 0.1554 -1.7000 -0.1554 -1.7000 -0.2124 -1.7000 0.2124 -1.7000 -0.2124 -1.7000 0.2124 -1.7000 0.2937 -1.7000 -0.2937 -1.7000 0.1213 -1.7500 -0.1213 -1.7500 0.1219 -1.7500 -0.1219 -1.7500 -0.2174 -1.7500 0.2174 -1.7500 -0.2174 -1.7500 0.2174 -1.7500 0.2910 -1.7500 -0.2910 -1.7500 0.0771 -1.8000 -0.0771 -1.8000 0.0779 -1.8000 -0.0779 -1.8000 -0.2223 -1.8000 0.2223 -1.8000 -0.2223 -1.8000 0.2223 -1.8000 0.2883 -1.8000 -0.2883 -1.8000 -0.2273 -1.8500 0.2273 -1.8500 -0.2273 -1.8500 0.2273 -1.8500 0.2856 -1.8500 -0.2856 -1.8500 -0.2323 -1.9000 0.2323 -1.9000 -0.2323 -1.9000 0.2323 -1.9000 0.2829 -1.9000 -0.2829 -1.9000 -0.2373 -1.9500 0.2373 -1.9500 -0.2373 -1.9500 0.2373 -1.9500 0.2803 -1.9500 -0.2803 -1.9500 -0.2424 -2.0000 0.2424 -2.0000 -0.2424 -2.0000 0.2424 -2.0000 0.2776 -2.0000 -0.2776 -2.0000 -0.2476 -2.0500 0.2476 -2.0500 -0.2476 -2.0500 0.2476 -2.0500 0.2750 -2.0500 -0.2750 -2.0500 -0.2528 -2.1000 0.2528 -2.1000 -0.2528 -2.1000 0.2528 -2.1000 0.2724 -2.1000 -0.2724 -2.1000 -0.2580 -2.1500 0.2580 -2.1500 -0.2580 -2.1500 0.2580 -2.1500 0.2699 -2.1500 -0.2699 -2.1500 -0.2633 -2.2000 0.2633 -2.2000 -0.2633 -2.2000 0.2633 -2.2000 0.2673 -2.2000 -0.2673 -2.2000 0.2648 -2.2500 -0.2648 -2.2500 -0.2687 -2.2500 0.2687 -2.2500 -0.2687 -2.2500 0.2687 -2.2500 0.2622 -2.3000 -0.2622 -2.3000 -0.2742 -2.3000 0.2742 -2.3000 -0.2742 -2.3000 0.2742 -2.3000 0.2597 -2.3500 -0.2597 -2.3500 -0.2797 -2.3500 0.2797 -2.3500 -0.2797 -2.3500 0.2797 -2.3500 0.2572 -2.4000 -0.2572 -2.4000 -0.2853 -2.4000 0.2853 -2.4000 -0.2853 -2.4000 0.2853 -2.4000 0.2546 -2.4500 -0.2546 -2.4500 -0.2911 -2.4500 0.2911 -2.4500 -0.2911 -2.4500 0.2911 -2.4500 0.2521 -2.5000 -0.2521 -2.5000 -0.2969 -2.5000 0.2969 -2.5000 -0.2969 -2.5000 0.2969 -2.5000 0.2496 -2.5500 -0.2496 -2.5500 -0.3029 -2.5500 0.3029 -2.5500 -0.3029 -2.5500 0.3029 -2.5500 0.2471 -2.6000 -0.2471 -2.6000 -0.3090 -2.6000 0.3090 -2.6000 -0.3090 -2.6000 0.3090 -2.6000 0.2445 -2.6500 -0.2445 -2.6500 -0.3153 -2.6500 0.3153 -2.6500 -0.3153 -2.6500 0.3153 -2.6500 0.2420 -2.7000 -0.2420 -2.7000 -0.3217 -2.7000 0.3217 -2.7000 -0.3217 -2.7000 0.3217 -2.7000 0.2395 -2.7500 -0.2395 -2.7500 -0.3284 -2.7500 0.3284 -2.7500 -0.3284 -2.7500 0.3284 -2.7500 0.2370 -2.8000 -0.2370 -2.8000 -0.3352 -2.8000 0.3352 -2.8000 -0.3352 -2.8000 0.3352 -2.8000 0.2344 -2.8500 -0.2344 -2.8500 -0.3423 -2.8500 0.3423 -2.8500 -0.3423 -2.8500 0.3423 -2.8500 0.2319 -2.9000 -0.2319 -2.9000 -0.3497 -2.9000 0.3497 -2.9000 -0.3497 -2.9000 0.3497 -2.9000 0.2293 -2.9500 -0.2293 -2.9500 -0.3574 -2.9500 0.3574 -2.9500 -0.3574 -2.9500 0.3574 -2.9500 0.2268 -3.0000 -0.2268 -3.0000 -0.3655 -3.0000 0.3655 -3.0000 -0.3655 -3.0000 0.3655 -3.0000 0.2242 -3.0500 -0.2242 -3.0500 -0.3740 -3.0500 0.3740 -3.0500 -0.3740 -3.0500 0.3740 -3.0500 0.2216 -3.1000 -0.2216 -3.1000 -0.3831 -3.1000 0.3831 -3.1000 -0.3831 -3.1000 0.3831 -3.1000 0.2190 -3.1500 -0.2190 -3.1500 -0.3929 -3.1500 0.3929 -3.1500 -0.3929 -3.1500 0.3929 -3.1500 0.2164 -3.2000 -0.2164 -3.2000 -0.4037 -3.2000 0.4037 -3.2000 -0.4037 -3.2000 0.4037 -3.2000 0.2138 -3.2500 -0.2138 -3.2500 -0.4157 -3.2500 0.4157 -3.2500 -0.4157 -3.2500 0.4157 -3.2500 0.2111 -3.3000 -0.2111 -3.3000 -0.4297 -3.3000 0.4297 -3.3000 -0.4297 -3.3000 0.4297 -3.3000 0.2085 -3.3500 -0.2085 -3.3500 -0.4471 -3.3500 0.4471 -3.3500 -0.4471 -3.3500 0.4471 -3.3500 0.2058 -3.4000 -0.2058 -3.4000 -0.4742 -3.4000 0.4742 -3.4000 -0.4742 -3.4000 0.4742 -3.4000 0.2031 -3.4500 -0.2031 -3.4500 0.2004 -3.5000 -0.2004 -3.5000 0.1976 -3.5500 -0.1976 -3.5500 0.1949 -3.6000 -0.1949 -3.6000 0.1921 -3.6500 -0.1921 -3.6500 0.1893 -3.7000 -0.1893 -3.7000 0.1864 -3.7500 -0.1864 -3.7500 0.1835 -3.8000 -0.1835 -3.8000 0.1806 -3.8500 -0.1806 -3.8500 0.1777 -3.9000 -0.1777 -3.9000 0.1747 -3.9500 -0.1747 -3.9500 PWCOND/examples/example03/reference/Auwire.scf.out0000644000077300007730000003223312341371504022454 0ustar giannozzgiannozz Program PWSCF v.5.0.2 (svn rev. 9398) starts on 24Oct2012 at 10:55:49 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 Serial version 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 G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 2701 1789 577 33063 17971 3265 bravais-lattice index = 6 lattice parameter (alat) = 15.0000 a.u. unit-cell volume = 1066.5000 (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 = 25.0000 Ry charge density cutoff = 150.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.6000 number of iterations used = 8 plain mixing Exchange-correlation = LDA ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 15.000000 celldm(2)= 0.000000 celldm(3)= 0.316000 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 0.316000 ) 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 3.164557 ) PseudoPot. # 1 for Au read from file: /home/sclauzero/Codes/espresso/SVN/serial/pseudo/Au.pz-rrkjus_aewfc.UPF MD5 check sum: a6a73ca633fd0b71782ee3cea1e65e2b Pseudo is Ultrasoft, Zval = 11.0 Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution) Using radial grid of 1279 points, 3 beta functions with: l(1) = 1 l(2) = 2 l(3) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Au 11.00 196.96600 Au( 1.00) 16 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Au tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 13 Methfessel-Paxton smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0800000 k( 2) = ( 0.0000000 0.0000000 0.1265823), wk = 0.1600000 k( 3) = ( 0.0000000 0.0000000 0.2531646), wk = 0.1600000 k( 4) = ( 0.0000000 0.0000000 0.3797468), wk = 0.1600000 k( 5) = ( 0.0000000 0.0000000 0.5063291), wk = 0.1600000 k( 6) = ( 0.0000000 0.0000000 0.6329114), wk = 0.1600000 k( 7) = ( 0.0000000 0.0000000 0.7594937), wk = 0.1600000 k( 8) = ( 0.0000000 0.0000000 0.8860759), wk = 0.1600000 k( 9) = ( 0.0000000 0.0000000 1.0126582), wk = 0.1600000 k( 10) = ( 0.0000000 0.0000000 1.1392405), wk = 0.1600000 k( 11) = ( 0.0000000 0.0000000 1.2658228), wk = 0.1600000 k( 12) = ( 0.0000000 0.0000000 1.3924051), wk = 0.1600000 k( 13) = ( 0.0000000 0.0000000 1.5189873), wk = 0.1600000 Dense grid: 33063 G-vectors FFT dimensions: ( 60, 60, 20) Smooth grid: 17971 G-vectors FFT dimensions: ( 48, 48, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.35 Mb ( 2267, 10) NL pseudopotentials 0.45 Mb ( 2267, 13) Each V/rho on FFT grid 1.10 Mb ( 72000) Each G-vector array 0.25 Mb ( 33063) G-vector shells 0.02 Mb ( 1971) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.38 Mb ( 2267, 40) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.00 Mb ( 13, 10) Arrays for rho mixing 8.79 Mb ( 72000, 8) Initial potential from superposition of free atoms starting charge 10.99992, renormalised to 11.00000 negative rho (up, down): 0.809E-05 0.000E+00 Starting wfc are 9 randomized atomic wfcs total cpu time spent up to now is 1.3 secs per-process dynamical memory: 19.5 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.30E-04, avg # of iterations = 1.6 negative rho (up, down): 0.563E-05 0.000E+00 total cpu time spent up to now is 2.8 secs total energy = -66.64733559 Ry Harris-Foulkes estimate = -66.69508500 Ry estimated scf accuracy < 0.07093596 Ry iteration # 2 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 6.45E-04, avg # of iterations = 2.0 negative rho (up, down): 0.346E-04 0.000E+00 total cpu time spent up to now is 3.5 secs total energy = -66.67060065 Ry Harris-Foulkes estimate = -66.69949601 Ry estimated scf accuracy < 0.06714947 Ry iteration # 3 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 6.10E-04, avg # of iterations = 1.8 negative rho (up, down): 0.996E-05 0.000E+00 total cpu time spent up to now is 4.2 secs total energy = -66.67904354 Ry Harris-Foulkes estimate = -66.67931293 Ry estimated scf accuracy < 0.00048441 Ry iteration # 4 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 4.40E-06, avg # of iterations = 3.8 negative rho (up, down): 0.817E-05 0.000E+00 total cpu time spent up to now is 5.1 secs total energy = -66.67923802 Ry Harris-Foulkes estimate = -66.67944038 Ry estimated scf accuracy < 0.00065301 Ry iteration # 5 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 4.40E-06, avg # of iterations = 1.0 negative rho (up, down): 0.908E-05 0.000E+00 total cpu time spent up to now is 5.7 secs total energy = -66.67932739 Ry Harris-Foulkes estimate = -66.67932834 Ry estimated scf accuracy < 0.00000499 Ry iteration # 6 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 4.54E-08, avg # of iterations = 2.0 negative rho (up, down): 0.104E-04 0.000E+00 total cpu time spent up to now is 6.5 secs total energy = -66.67932726 Ry Harris-Foulkes estimate = -66.67933050 Ry estimated scf accuracy < 0.00001177 Ry iteration # 7 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 4.54E-08, avg # of iterations = 1.5 negative rho (up, down): 0.107E-04 0.000E+00 total cpu time spent up to now is 7.1 secs total energy = -66.67932850 Ry Harris-Foulkes estimate = -66.67932851 Ry estimated scf accuracy < 0.00000007 Ry iteration # 8 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 6.72E-10, avg # of iterations = 2.2 negative rho (up, down): 0.107E-04 0.000E+00 total cpu time spent up to now is 7.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2267 PWs) bands (ev): -10.1679 -6.1047 -6.1035 -5.8082 -4.5441 -4.5441 -0.3634 -0.3634 1.7585 3.0263 k = 0.0000 0.0000 0.1266 ( 2255 PWs) bands (ev): -10.0843 -6.0948 -6.0936 -5.7848 -4.6284 -4.6284 -0.2799 -0.2799 1.7951 3.0628 k = 0.0000 0.0000 0.2532 ( 2239 PWs) bands (ev): -9.8354 -6.0656 -6.0645 -5.7149 -4.8608 -4.8608 -0.0470 -0.0470 1.9052 3.1723 k = 0.0000 0.0000 0.3797 ( 2227 PWs) bands (ev): -9.4267 -6.0188 -6.0176 -5.5991 -5.1953 -5.1953 0.2989 0.2989 2.0887 3.3549 k = 0.0000 0.0000 0.5063 ( 2227 PWs) bands (ev): -8.8687 -5.9568 -5.9558 -5.5849 -5.5849 -5.4374 0.7256 0.7256 2.3458 3.6107 k = 0.0000 0.0000 0.6329 ( 2227 PWs) bands (ev): -8.1786 -5.9930 -5.9930 -5.8834 -5.8826 -5.2274 1.2133 1.2133 2.6769 3.9396 k = 0.0000 0.0000 0.7595 ( 2244 PWs) bands (ev): -7.3882 -6.3929 -6.3929 -5.8024 -5.8017 -4.9570 1.7521 1.7521 3.0826 4.3419 k = 0.0000 0.0000 0.8861 ( 2256 PWs) bands (ev): -6.7644 -6.7644 -6.5609 -5.7191 -5.7184 -4.5875 2.3377 2.3377 3.5639 4.8177 k = 0.0000 0.0000 1.0127 ( 2252 PWs) bands (ev): -7.0928 -7.0928 -5.8218 -5.6383 -5.6378 -4.0235 2.9668 2.9668 4.1223 5.3670 k = 0.0000 0.0000 1.1392 ( 2244 PWs) bands (ev): -7.3675 -7.3675 -5.5654 -5.5652 -5.3001 -3.1718 3.6334 3.6334 4.7591 5.9899 k = 0.0000 0.0000 1.2658 ( 2252 PWs) bands (ev): -7.5802 -7.5802 -5.5059 -5.5057 -4.9812 -2.0930 4.3217 4.3217 5.1311 5.4943 k = 0.0000 0.0000 1.3924 ( 2240 PWs) bands (ev): -7.7250 -7.7250 -5.4635 -5.4634 -4.7942 -0.9296 3.8273 4.9847 4.9847 6.2880 k = 0.0000 0.0000 1.5190 ( 2240 PWs) bands (ev): -7.7982 -7.7982 -5.4416 -5.4412 -4.7059 0.0691 2.7667 5.4731 5.4731 7.1664 the Fermi energy is -4.5659 ev ! total energy = -66.67932850 Ry Harris-Foulkes estimate = -66.67932851 Ry estimated scf accuracy < 9.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -93.21756943 Ry hartree contribution = 50.78906100 Ry xc contribution = -10.23830298 Ry ewald contribution = -14.01207428 Ry smearing contrib. (-TS) = -0.00044281 Ry convergence has been achieved in 8 iterations Writing output data file Auwire.save init_run : 0.88s CPU 0.90s WALL ( 1 calls) electrons : 6.40s CPU 6.54s WALL ( 1 calls) Called by init_run: wfcinit : 0.18s CPU 0.19s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 4.44s CPU 4.50s WALL ( 9 calls) sum_band : 1.38s CPU 1.42s WALL ( 9 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 9 calls) newd : 0.47s CPU 0.52s WALL ( 9 calls) mix_rho : 0.04s CPU 0.04s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.13s WALL ( 247 calls) cegterg : 4.20s CPU 4.24s WALL ( 117 calls) Called by *egterg: h_psi : 3.64s CPU 3.65s WALL ( 418 calls) s_psi : 0.09s CPU 0.10s WALL ( 418 calls) g_psi : 0.09s CPU 0.09s WALL ( 288 calls) cdiaghg : 0.07s CPU 0.07s WALL ( 392 calls) Called by h_psi: add_vuspsi : 0.10s CPU 0.10s WALL ( 418 calls) General routines calbec : 0.11s CPU 0.11s WALL ( 535 calls) fft : 0.13s CPU 0.13s WALL ( 80 calls) ffts : 0.02s CPU 0.02s WALL ( 18 calls) fftw : 3.66s CPU 3.68s WALL ( 7120 calls) interpolate : 0.05s CPU 0.05s WALL ( 18 calls) davcio : 0.00s CPU 0.03s WALL ( 364 calls) PWSCF : 7.44s CPU 7.88s WALL This run was terminated on: 10:55:57 24Oct2012 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PWCOND/examples/example03/reference/transU.AuwireCO0000644000077300007730000000075212341371504022572 0ustar giannozzgiannozz# E-Ef, T 1.00000 0.23041E+01 0.70000 0.20221E+01 0.50000 0.15138E+01 0.30000 0.67538E+00 0.20000 0.22797E+00 0.15000 0.68337E-01 0.10000 0.33989E-03 0.05000 0.59430E-01 0.00000 0.26255E+00 -0.20000 0.18988E+01 -0.30000 0.25867E+01 -0.50000 0.30747E+01 -0.70000 0.31510E+01 -0.80000 0.31155E+01 -0.90000 0.31064E+01 -1.00000 0.32329E+01 PWCOND/examples/example03/reference/bandsU.Auwire.co_re0000644000077300007730000000003512341371504023370 0ustar giannozzgiannozz# Re(k), E-Ef # k-point 1 PWCOND/examples/example03/reference/AuwireU.cond.out0000644000077300007730000015017712341371504022761 0ustar giannozzgiannozz Program PWCOND v.5.0.2 (svn rev. 9398) starts on 24Oct2012 at 10:57:48 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 Serial version Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = LDA ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 2701 1789 577 33063 17971 3265 negative rho (up, down): 0.793E-05 0.000E+00 ===== INPUT FILE containing the left lead ===== GEOMETRY: lattice parameter (alat) = 15.0000 a.u. the volume = 1066.5000 (a.u.)^3 the cross section = 225.0000 (a.u.)^2 l of the unit cell = 0.3160 (alat) number of atoms/cell = 1 number of atomic types = 1 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 0.3160 ) Cartesian axes site n. atom positions (alat units) 1 Au tau( 1)=( 0.0000 0.0000 0.3160 ) nr1s = 48 nr2s = 48 nr3s = 15 nr1sx = 48 nr2sx = 48 nr3sx = 15 nr1 = 60 nr2 = 60 nr3 = 20 nr1x = 60 nr2x = 60 nr3x = 20 _______________________________ Radii of nonlocal spheres: type ibeta ang. mom. radius (alat units) Au 1 1 0.2254 Au 2 2 0.2254 Au 3 2 0.2254 Simplified LDA+U calculation (l_max = 2) with parameters (eV): atomic species L U alpha J0 beta Au 2 3.0000 0.0000 0.0000 0.0000 ----- General information ----- ----- Complex band structure calculation ----- nrx = 48 nry = 48 nz1 = 3 energy0 = 1.0E+00 denergy = -5.0E-02 nenergy = 100 ecut2d = 2.5E+01 ewind = 4.0E+00 epsproj = 1.0E-05 number of k_|| points= 1 cryst. coord. k( 1) = ( 0.0000000 0.0000000), wk = 1.0000000 ----- Information about left lead ----- nocros = 13 noins = 0 norb = 26 norbf = 26 nrz = 15 iorb type ibeta ang. mom. m position (alat) 1 1 1 1 1 taunew( 1)=( 0.0000 0.0000 0.0000) 2 1 1 1 2 taunew( 2)=( 0.0000 0.0000 0.0000) 3 1 1 1 3 taunew( 3)=( 0.0000 0.0000 0.0000) 4 1 2 2 1 taunew( 4)=( 0.0000 0.0000 0.0000) 5 1 2 2 2 taunew( 5)=( 0.0000 0.0000 0.0000) 6 1 2 2 3 taunew( 6)=( 0.0000 0.0000 0.0000) 7 1 2 2 4 taunew( 7)=( 0.0000 0.0000 0.0000) 8 1 2 2 5 taunew( 8)=( 0.0000 0.0000 0.0000) 9 1 3 2 1 taunew( 9)=( 0.0000 0.0000 0.0000) 10 1 3 2 2 taunew( 10)=( 0.0000 0.0000 0.0000) 11 1 3 2 3 taunew( 11)=( 0.0000 0.0000 0.0000) 12 1 3 2 4 taunew( 12)=( 0.0000 0.0000 0.0000) 13 1 3 2 5 taunew( 13)=( 0.0000 0.0000 0.0000) 14 1 1 1 1 taunew( 14)=( 0.0000 0.0000 0.3160) 15 1 1 1 2 taunew( 15)=( 0.0000 0.0000 0.3160) 16 1 1 1 3 taunew( 16)=( 0.0000 0.0000 0.3160) 17 1 2 2 1 taunew( 17)=( 0.0000 0.0000 0.3160) 18 1 2 2 2 taunew( 18)=( 0.0000 0.0000 0.3160) 19 1 2 2 3 taunew( 19)=( 0.0000 0.0000 0.3160) 20 1 2 2 4 taunew( 20)=( 0.0000 0.0000 0.3160) 21 1 2 2 5 taunew( 21)=( 0.0000 0.0000 0.3160) 22 1 3 2 1 taunew( 22)=( 0.0000 0.0000 0.3160) 23 1 3 2 2 taunew( 23)=( 0.0000 0.0000 0.3160) 24 1 3 2 3 taunew( 24)=( 0.0000 0.0000 0.3160) 25 1 3 2 4 taunew( 25)=( 0.0000 0.0000 0.3160) 26 1 3 2 5 taunew( 26)=( 0.0000 0.0000 0.3160) k slab z(k) z(k+1) crossing(iorb=1,norb) 1 0.0000 0.0211 0.0211 11111111111110000000000000 2 0.0211 0.0421 0.0211 11111111111110000000000000 3 0.0421 0.0632 0.0211 11111111111110000000000000 4 0.0632 0.0843 0.0211 11111111111110000000000000 5 0.0843 0.1053 0.0211 11111111111111111111111111 6 0.1053 0.1264 0.0211 11111111111111111111111111 7 0.1264 0.1475 0.0211 11111111111111111111111111 8 0.1475 0.1685 0.0211 11111111111111111111111111 9 0.1685 0.1896 0.0211 11111111111111111111111111 10 0.1896 0.2107 0.0211 11111111111111111111111111 11 0.2107 0.2317 0.0211 11111111111111111111111111 12 0.2317 0.2528 0.0211 00000000000001111111111111 13 0.2528 0.2739 0.0211 00000000000001111111111111 14 0.2739 0.2949 0.0211 00000000000001111111111111 15 0.2949 0.3160 0.0211 00000000000001111111111111 ngper, shell number = 437 58 ngper, n2d = 437 122 --- E-Ef = 1.0000000 k = 0.0000000 0.0000000 --- ie = 1 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3180904 0.0000000 1.0000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3180904 0.0000000 1.0000000 --- E-Ef = 0.9500000 k = 0.0000000 0.0000000 --- ie = 2 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3153516 0.0000000 0.9500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3153516 0.0000000 0.9500000 --- E-Ef = 0.9000000 k = 0.0000000 0.0000000 --- ie = 3 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3125437 0.0000000 0.9000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3125437 0.0000000 0.9000000 --- E-Ef = 0.8500000 k = 0.0000000 0.0000000 --- ie = 4 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3096618 0.0000000 0.8500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3096618 0.0000000 0.8500000 --- E-Ef = 0.8000000 k = 0.0000000 0.0000000 --- ie = 5 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3067007 0.0000000 0.8000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3067007 0.0000000 0.8000000 --- E-Ef = 0.7500000 k = 0.0000000 0.0000000 --- ie = 6 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3036545 0.0000000 0.7500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3036545 0.0000000 0.7500000 --- E-Ef = 0.7000000 k = 0.0000000 0.0000000 --- ie = 7 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3005172 0.0000000 0.7000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3005172 0.0000000 0.7000000 --- E-Ef = 0.6500000 k = 0.0000000 0.0000000 --- ie = 8 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2972823 0.0000000 0.6500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2972823 0.0000000 0.6500000 --- E-Ef = 0.6000000 k = 0.0000000 0.0000000 --- ie = 9 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2939427 0.0000000 0.6000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2939427 0.0000000 0.6000000 --- E-Ef = 0.5500000 k = 0.0000000 0.0000000 --- ie = 10 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2904911 0.0000000 0.5500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2904911 0.0000000 0.5500000 --- E-Ef = 0.5000000 k = 0.0000000 0.0000000 --- ie = 11 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2869193 0.0000000 0.5000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2869193 0.0000000 0.5000000 --- E-Ef = 0.4500000 k = 0.0000000 0.0000000 --- ie = 12 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2832191 0.0000000 0.4500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2832191 0.0000000 0.4500000 --- E-Ef = 0.4000000 k = 0.0000000 0.0000000 --- ie = 13 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2793814 0.0000000 0.4000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2793814 0.0000000 0.4000000 --- E-Ef = 0.3500000 k = 0.0000000 0.0000000 --- ie = 14 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2753969 0.0000000 0.3500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2753969 0.0000000 0.3500000 --- E-Ef = 0.3000000 k = 0.0000000 0.0000000 --- ie = 15 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2712555 0.0000000 0.3000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2712555 0.0000000 0.3000000 --- E-Ef = 0.2500000 k = 0.0000000 0.0000000 --- ie = 16 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2669470 0.0000000 0.2500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2669470 0.0000000 0.2500000 --- E-Ef = 0.2000000 k = 0.0000000 0.0000000 --- ie = 17 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2624604 0.0000000 0.2000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2624604 0.0000000 0.2000000 --- E-Ef = 0.1500000 k = 0.0000000 0.0000000 --- ie = 18 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2577843 0.0000000 0.1500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2577843 0.0000000 0.1500000 --- E-Ef = 0.1000000 k = 0.0000000 0.0000000 --- ie = 19 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2529068 0.0000000 0.1000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2529068 0.0000000 0.1000000 --- E-Ef = 0.0500000 k = 0.0000000 0.0000000 --- ie = 20 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2478154 0.0000000 0.0500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2478154 0.0000000 0.0500000 --- E-Ef = 0.0000000 k = 0.0000000 0.0000000 --- ie = 21 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2424971 0.0000000 0.0000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2424971 0.0000000 0.0000000 --- E-Ef = -0.0500000 k = 0.0000000 0.0000000 --- ie = 22 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2369377 0.0000000 -0.0500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2369377 0.0000000 -0.0500000 --- E-Ef = -0.1000000 k = 0.0000000 0.0000000 --- ie = 23 ik = 1 Nchannels of the left tip = 2 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2311225 0.0000000 -0.1000000 0.4877020 0.0000000 -0.1000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2311225 0.0000000 -0.1000000 -0.4877020 0.0000000 -0.1000000 --- E-Ef = -0.1500000 k = 0.0000000 0.0000000 --- ie = 24 ik = 1 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.0148327 0.0000000 -0.1500000 -0.0148327 0.0000000 -0.1500000 0.2250353 0.0000000 -0.1500000 0.4574500 0.0000000 -0.1500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.0148327 0.0000000 -0.1500000 0.0148327 0.0000000 -0.1500000 -0.2250353 0.0000000 -0.1500000 -0.4574500 0.0000000 -0.1500000 --- E-Ef = -0.2000000 k = 0.0000000 0.0000000 --- ie = 25 ik = 1 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.0346380 0.0000000 -0.2000000 -0.0346380 0.0000000 -0.2000000 0.2186580 0.0000000 -0.2000000 0.4412878 0.0000000 -0.2000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.0346380 0.0000000 -0.2000000 0.0346380 0.0000000 -0.2000000 -0.2186580 0.0000000 -0.2000000 -0.4412878 0.0000000 -0.2000000 --- E-Ef = -0.2500000 k = 0.0000000 0.0000000 --- ie = 26 ik = 1 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.0469528 0.0000000 -0.2500000 -0.0469528 0.0000000 -0.2500000 0.2119707 0.0000000 -0.2500000 0.4288705 0.0000000 -0.2500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.0469528 0.0000000 -0.2500000 0.0469528 0.0000000 -0.2500000 -0.2119707 0.0000000 -0.2500000 -0.4288705 0.0000000 -0.2500000 --- E-Ef = -0.3000000 k = 0.0000000 0.0000000 --- ie = 27 ik = 1 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.0568750 0.0000000 -0.3000000 -0.0568750 0.0000000 -0.3000000 0.2049502 0.0000000 -0.3000000 0.4184768 0.0000000 -0.3000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.0568750 0.0000000 -0.3000000 0.0568750 0.0000000 -0.3000000 -0.2049502 0.0000000 -0.3000000 -0.4184768 0.0000000 -0.3000000 --- E-Ef = -0.3500000 k = 0.0000000 0.0000000 --- ie = 28 ik = 1 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.0655044 0.0000000 -0.3500000 -0.0655044 0.0000000 -0.3500000 0.1975693 0.0000000 -0.3500000 0.4094131 0.0000000 -0.3500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.0655044 0.0000000 -0.3500000 0.0655044 0.0000000 -0.3500000 -0.1975693 0.0000000 -0.3500000 -0.4094131 0.0000000 -0.3500000 --- E-Ef = -0.4000000 k = 0.0000000 0.0000000 --- ie = 29 ik = 1 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.0733024 0.0000000 -0.4000000 -0.0733024 0.0000000 -0.4000000 0.1897953 0.0000000 -0.4000000 0.4013158 0.0000000 -0.4000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.0733024 0.0000000 -0.4000000 0.0733024 0.0000000 -0.4000000 -0.1897953 0.0000000 -0.4000000 -0.4013158 0.0000000 -0.4000000 --- E-Ef = -0.4500000 k = 0.0000000 0.0000000 --- ie = 30 ik = 1 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.0805139 0.0000000 -0.4500000 -0.0805139 0.0000000 -0.4500000 0.1815881 0.0000000 -0.4500000 0.3939648 0.0000000 -0.4500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.0805139 0.0000000 -0.4500000 0.0805139 0.0000000 -0.4500000 -0.1815881 0.0000000 -0.4500000 -0.3939648 0.0000000 -0.4500000 --- E-Ef = -0.5000000 k = 0.0000000 0.0000000 --- ie = 31 ik = 1 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.0872875 0.0000000 -0.5000000 -0.0872875 0.0000000 -0.5000000 0.1728973 0.0000000 -0.5000000 0.3872142 0.0000000 -0.5000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.0872875 0.0000000 -0.5000000 0.0872875 0.0000000 -0.5000000 -0.1728973 0.0000000 -0.5000000 -0.3872142 0.0000000 -0.5000000 --- E-Ef = -0.5500000 k = 0.0000000 0.0000000 --- ie = 32 ik = 1 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.0937210 0.0000000 -0.5500000 -0.0937210 0.0000000 -0.5500000 0.1636577 0.0000000 -0.5500000 0.3809606 0.0000000 -0.5500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.0937210 0.0000000 -0.5500000 0.0937210 0.0000000 -0.5500000 -0.1636577 0.0000000 -0.5500000 -0.3809606 0.0000000 -0.5500000 --- E-Ef = -0.6000000 k = 0.0000000 0.0000000 --- ie = 33 ik = 1 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.0998832 0.0000000 -0.6000000 -0.0998832 0.0000000 -0.6000000 0.1537830 0.0000000 -0.6000000 0.3751273 0.0000000 -0.6000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.0998832 0.0000000 -0.6000000 0.0998832 0.0000000 -0.6000000 -0.1537830 0.0000000 -0.6000000 -0.3751273 0.0000000 -0.6000000 --- E-Ef = -0.6500000 k = 0.0000000 0.0000000 --- ie = 34 ik = 1 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1058243 0.0000000 -0.6500000 -0.1058243 0.0000000 -0.6500000 0.1431554 0.0000000 -0.6500000 0.3696549 0.0000000 -0.6500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1058243 0.0000000 -0.6500000 0.1058243 0.0000000 -0.6500000 -0.1431554 0.0000000 -0.6500000 -0.3696549 0.0000000 -0.6500000 --- E-Ef = -0.7000000 k = 0.0000000 0.0000000 --- ie = 35 ik = 1 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1115826 0.0000000 -0.7000000 -0.1115826 0.0000000 -0.7000000 0.1316063 0.0000000 -0.7000000 0.3644960 0.0000000 -0.7000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1115826 0.0000000 -0.7000000 0.1115826 0.0000000 -0.7000000 -0.1316063 0.0000000 -0.7000000 -0.3644960 0.0000000 -0.7000000 --- E-Ef = -0.7500000 k = 0.0000000 0.0000000 --- ie = 36 ik = 1 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1171879 0.0000000 -0.7500000 -0.1171879 0.0000000 -0.7500000 0.1188824 0.0000000 -0.7500000 0.3596123 0.0000000 -0.7500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1171879 0.0000000 -0.7500000 0.1171879 0.0000000 -0.7500000 -0.1188824 0.0000000 -0.7500000 -0.3596123 0.0000000 -0.7500000 --- E-Ef = -0.8000000 k = 0.0000000 0.0000000 --- ie = 37 ik = 1 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1045712 0.0000000 -0.8000000 -0.1226640 0.0000000 -0.8000000 -0.1226640 0.0000000 -0.8000000 0.3549714 0.0000000 -0.8000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1045712 0.0000000 -0.8000000 0.1226640 0.0000000 -0.8000000 0.1226640 0.0000000 -0.8000000 -0.3549714 0.0000000 -0.8000000 --- E-Ef = -0.8500000 k = 0.0000000 0.0000000 --- ie = 38 ik = 1 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.0879184 0.0000000 -0.8500000 -0.1280306 0.0000000 -0.8500000 -0.1280306 0.0000000 -0.8500000 0.3505465 0.0000000 -0.8500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.0879184 0.0000000 -0.8500000 0.1280306 0.0000000 -0.8500000 0.1280306 0.0000000 -0.8500000 -0.3505465 0.0000000 -0.8500000 --- E-Ef = -0.9000000 k = 0.0000000 0.0000000 --- ie = 39 ik = 1 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.0672265 0.0000000 -0.9000000 -0.1333038 0.0000000 -0.9000000 -0.1333038 0.0000000 -0.9000000 0.3463142 0.0000000 -0.9000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.0672265 0.0000000 -0.9000000 0.1333038 0.0000000 -0.9000000 0.1333038 0.0000000 -0.9000000 -0.3463142 0.0000000 -0.9000000 --- E-Ef = -0.9500000 k = 0.0000000 0.0000000 --- ie = 40 ik = 1 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.0361522 0.0000000 -0.9500000 -0.1384973 0.0000000 -0.9500000 -0.1384973 0.0000000 -0.9500000 0.3422546 0.0000000 -0.9500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.0361522 0.0000000 -0.9500000 0.1384973 0.0000000 -0.9500000 0.1384973 0.0000000 -0.9500000 -0.3422546 0.0000000 -0.9500000 --- E-Ef = -1.0000000 k = 0.0000000 0.0000000 --- ie = 41 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1436229 0.0000000 -1.0000000 -0.1436229 0.0000000 -1.0000000 0.3383500 0.0000000 -1.0000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1436229 0.0000000 -1.0000000 0.1436229 0.0000000 -1.0000000 -0.3383500 0.0000000 -1.0000000 --- E-Ef = -1.0500000 k = 0.0000000 0.0000000 --- ie = 42 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1486908 0.0000000 -1.0500000 -0.1486908 0.0000000 -1.0500000 0.3345852 0.0000000 -1.0500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1486908 0.0000000 -1.0500000 0.1486908 0.0000000 -1.0500000 -0.3345852 0.0000000 -1.0500000 --- E-Ef = -1.1000000 k = 0.0000000 0.0000000 --- ie = 43 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1537098 0.0000000 -1.1000000 -0.1537098 0.0000000 -1.1000000 0.3309465 0.0000000 -1.1000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1537098 0.0000000 -1.1000000 0.1537098 0.0000000 -1.1000000 -0.3309465 0.0000000 -1.1000000 --- E-Ef = -1.1500000 k = 0.0000000 0.0000000 --- ie = 44 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1586880 0.0000000 -1.1500000 -0.1586880 0.0000000 -1.1500000 0.3274218 0.0000000 -1.1500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1586880 0.0000000 -1.1500000 0.1586880 0.0000000 -1.1500000 -0.3274218 0.0000000 -1.1500000 --- E-Ef = -1.2000000 k = 0.0000000 0.0000000 --- ie = 45 ik = 1 Nchannels of the left tip = 5 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1636326 0.0000000 -1.2000000 -0.1636326 0.0000000 -1.2000000 0.3240004 0.0000000 -1.2000000 0.4570517 0.0000000 -1.2000000 0.4599841 0.0000000 -1.2000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1636326 0.0000000 -1.2000000 0.1636326 0.0000000 -1.2000000 -0.3240004 0.0000000 -1.2000000 -0.4570517 0.0000000 -1.2000000 -0.4599841 0.0000000 -1.2000000 --- E-Ef = -1.2500000 k = 0.0000000 0.0000000 --- ie = 46 ik = 1 Nchannels of the left tip = 5 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1685498 0.0000000 -1.2500000 -0.1685498 0.0000000 -1.2500000 0.3206725 0.0000000 -1.2500000 0.4022168 0.0000000 -1.2500000 0.4035033 0.0000000 -1.2500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1685498 0.0000000 -1.2500000 0.1685498 0.0000000 -1.2500000 -0.3206725 0.0000000 -1.2500000 -0.4022168 0.0000000 -1.2500000 -0.4035033 0.0000000 -1.2500000 --- E-Ef = -1.3000000 k = 0.0000000 0.0000000 --- ie = 47 ik = 1 Nchannels of the left tip = 5 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1734459 0.0000000 -1.3000000 -0.1734459 0.0000000 -1.3000000 0.3174297 0.0000000 -1.3000000 0.3666657 0.0000000 -1.3000000 0.3676333 0.0000000 -1.3000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1734459 0.0000000 -1.3000000 0.1734459 0.0000000 -1.3000000 -0.3174297 0.0000000 -1.3000000 -0.3666657 0.0000000 -1.3000000 -0.3676333 0.0000000 -1.3000000 --- E-Ef = -1.3500000 k = 0.0000000 0.0000000 --- ie = 48 ik = 1 Nchannels of the left tip = 5 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1783261 0.0000000 -1.3500000 -0.1783261 0.0000000 -1.3500000 0.3142640 0.0000000 -1.3500000 0.3369975 0.0000000 -1.3500000 0.3378123 0.0000000 -1.3500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1783261 0.0000000 -1.3500000 0.1783261 0.0000000 -1.3500000 -0.3142640 0.0000000 -1.3500000 -0.3369975 0.0000000 -1.3500000 -0.3378123 0.0000000 -1.3500000 --- E-Ef = -1.4000000 k = 0.0000000 0.0000000 --- ie = 49 ik = 1 Nchannels of the left tip = 5 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1831957 0.0000000 -1.4000000 -0.1831957 0.0000000 -1.4000000 0.3101756 0.0000000 -1.4000000 0.3108982 0.0000000 -1.4000000 0.3111683 0.0000000 -1.4000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1831957 0.0000000 -1.4000000 0.1831957 0.0000000 -1.4000000 -0.3101756 0.0000000 -1.4000000 -0.3108982 0.0000000 -1.4000000 -0.3111683 0.0000000 -1.4000000 --- E-Ef = -1.4500000 k = 0.0000000 0.0000000 --- ie = 50 ik = 1 Nchannels of the left tip = 5 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1880596 0.0000000 -1.4500000 -0.1880596 0.0000000 -1.4500000 0.2848392 0.0000000 -1.4500000 0.2855001 0.0000000 -1.4500000 0.3081364 0.0000000 -1.4500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1880596 0.0000000 -1.4500000 0.1880596 0.0000000 -1.4500000 -0.2848392 0.0000000 -1.4500000 -0.2855001 0.0000000 -1.4500000 -0.3081364 0.0000000 -1.4500000 --- E-Ef = -1.5000000 k = 0.0000000 0.0000000 --- ie = 51 ik = 1 Nchannels of the left tip = 5 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1929223 0.0000000 -1.5000000 -0.1929223 0.0000000 -1.5000000 0.2601635 0.0000000 -1.5000000 0.2607815 0.0000000 -1.5000000 0.3051623 0.0000000 -1.5000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1929223 0.0000000 -1.5000000 0.1929223 0.0000000 -1.5000000 -0.2601635 0.0000000 -1.5000000 -0.2607815 0.0000000 -1.5000000 -0.3051623 0.0000000 -1.5000000 --- E-Ef = -1.5500000 k = 0.0000000 0.0000000 --- ie = 52 ik = 1 Nchannels of the left tip = 5 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1977884 0.0000000 -1.5500000 -0.1977884 0.0000000 -1.5500000 0.2355157 0.0000000 -1.5500000 0.2361044 0.0000000 -1.5500000 0.3022408 0.0000000 -1.5500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1977884 0.0000000 -1.5500000 0.1977884 0.0000000 -1.5500000 -0.2355157 0.0000000 -1.5500000 -0.2361044 0.0000000 -1.5500000 -0.3022408 0.0000000 -1.5500000 --- E-Ef = -1.6000000 k = 0.0000000 0.0000000 --- ie = 53 ik = 1 Nchannels of the left tip = 5 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2026622 0.0000000 -1.6000000 -0.2026622 0.0000000 -1.6000000 0.2102866 0.0000000 -1.6000000 0.2108581 0.0000000 -1.6000000 0.2993671 0.0000000 -1.6000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2026622 0.0000000 -1.6000000 0.2026622 0.0000000 -1.6000000 -0.2102866 0.0000000 -1.6000000 -0.2108581 0.0000000 -1.6000000 -0.2993671 0.0000000 -1.6000000 --- E-Ef = -1.6500000 k = 0.0000000 0.0000000 --- ie = 54 ik = 1 Nchannels of the left tip = 5 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1837433 0.0000000 -1.6500000 0.1843109 0.0000000 -1.6500000 -0.2075478 0.0000000 -1.6500000 -0.2075478 0.0000000 -1.6500000 0.2965368 0.0000000 -1.6500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1837433 0.0000000 -1.6500000 -0.1843109 0.0000000 -1.6500000 0.2075478 0.0000000 -1.6500000 0.2075478 0.0000000 -1.6500000 -0.2965368 0.0000000 -1.6500000 --- E-Ef = -1.7000000 k = 0.0000000 0.0000000 --- ie = 55 ik = 1 Nchannels of the left tip = 5 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1547847 0.0000000 -1.7000000 0.1553683 0.0000000 -1.7000000 -0.2124497 0.0000000 -1.7000000 -0.2124497 0.0000000 -1.7000000 0.2937459 0.0000000 -1.7000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1547847 0.0000000 -1.7000000 -0.1553683 0.0000000 -1.7000000 0.2124497 0.0000000 -1.7000000 0.2124497 0.0000000 -1.7000000 -0.2937459 0.0000000 -1.7000000 --- E-Ef = -1.7500000 k = 0.0000000 0.0000000 --- ie = 56 ik = 1 Nchannels of the left tip = 5 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1212863 0.0000000 -1.7500000 0.1219279 0.0000000 -1.7500000 -0.2173718 0.0000000 -1.7500000 -0.2173718 0.0000000 -1.7500000 0.2909905 0.0000000 -1.7500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1212863 0.0000000 -1.7500000 -0.1219279 0.0000000 -1.7500000 0.2173718 0.0000000 -1.7500000 0.2173718 0.0000000 -1.7500000 -0.2909905 0.0000000 -1.7500000 --- E-Ef = -1.8000000 k = 0.0000000 0.0000000 --- ie = 57 ik = 1 Nchannels of the left tip = 5 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.0770713 0.0000000 -1.8000000 0.0779320 0.0000000 -1.8000000 -0.2223185 0.0000000 -1.8000000 -0.2223185 0.0000000 -1.8000000 0.2882674 0.0000000 -1.8000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.0770713 0.0000000 -1.8000000 -0.0779320 0.0000000 -1.8000000 0.2223185 0.0000000 -1.8000000 0.2223185 0.0000000 -1.8000000 -0.2882674 0.0000000 -1.8000000 --- E-Ef = -1.8500000 k = 0.0000000 0.0000000 --- ie = 58 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2272941 0.0000000 -1.8500000 -0.2272941 0.0000000 -1.8500000 0.2855734 0.0000000 -1.8500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2272941 0.0000000 -1.8500000 0.2272941 0.0000000 -1.8500000 -0.2855734 0.0000000 -1.8500000 --- E-Ef = -1.9000000 k = 0.0000000 0.0000000 --- ie = 59 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2323029 0.0000000 -1.9000000 -0.2323029 0.0000000 -1.9000000 0.2829055 0.0000000 -1.9000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2323029 0.0000000 -1.9000000 0.2323029 0.0000000 -1.9000000 -0.2829055 0.0000000 -1.9000000 --- E-Ef = -1.9500000 k = 0.0000000 0.0000000 --- ie = 60 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2373494 0.0000000 -1.9500000 -0.2373494 0.0000000 -1.9500000 0.2802610 0.0000000 -1.9500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2373494 0.0000000 -1.9500000 0.2373494 0.0000000 -1.9500000 -0.2802610 0.0000000 -1.9500000 --- E-Ef = -2.0000000 k = 0.0000000 0.0000000 --- ie = 61 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2424384 0.0000000 -2.0000000 -0.2424384 0.0000000 -2.0000000 0.2776376 0.0000000 -2.0000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2424384 0.0000000 -2.0000000 0.2424384 0.0000000 -2.0000000 -0.2776376 0.0000000 -2.0000000 --- E-Ef = -2.0500000 k = 0.0000000 0.0000000 --- ie = 62 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2475748 0.0000000 -2.0500000 -0.2475748 0.0000000 -2.0500000 0.2750327 0.0000000 -2.0500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2475748 0.0000000 -2.0500000 0.2475748 0.0000000 -2.0500000 -0.2750327 0.0000000 -2.0500000 --- E-Ef = -2.1000000 k = 0.0000000 0.0000000 --- ie = 63 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2527638 0.0000000 -2.1000000 -0.2527638 0.0000000 -2.1000000 0.2724442 0.0000000 -2.1000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2527638 0.0000000 -2.1000000 0.2527638 0.0000000 -2.1000000 -0.2724442 0.0000000 -2.1000000 --- E-Ef = -2.1500000 k = 0.0000000 0.0000000 --- ie = 64 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2580109 0.0000000 -2.1500000 -0.2580109 0.0000000 -2.1500000 0.2698701 0.0000000 -2.1500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2580109 0.0000000 -2.1500000 0.2580109 0.0000000 -2.1500000 -0.2698701 0.0000000 -2.1500000 --- E-Ef = -2.2000000 k = 0.0000000 0.0000000 --- ie = 65 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2633220 0.0000000 -2.2000000 -0.2633220 0.0000000 -2.2000000 0.2673084 0.0000000 -2.2000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2633220 0.0000000 -2.2000000 0.2633220 0.0000000 -2.2000000 -0.2673084 0.0000000 -2.2000000 --- E-Ef = -2.2500000 k = 0.0000000 0.0000000 --- ie = 66 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2647574 0.0000000 -2.2500000 -0.2687036 0.0000000 -2.2500000 -0.2687036 0.0000000 -2.2500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2647574 0.0000000 -2.2500000 0.2687036 0.0000000 -2.2500000 0.2687036 0.0000000 -2.2500000 --- E-Ef = -2.3000000 k = 0.0000000 0.0000000 --- ie = 67 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2622153 0.0000000 -2.3000000 -0.2741625 0.0000000 -2.3000000 -0.2741625 0.0000000 -2.3000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2622153 0.0000000 -2.3000000 0.2741625 0.0000000 -2.3000000 0.2741625 0.0000000 -2.3000000 --- E-Ef = -2.3500000 k = 0.0000000 0.0000000 --- ie = 68 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2596805 0.0000000 -2.3500000 -0.2797064 0.0000000 -2.3500000 -0.2797064 0.0000000 -2.3500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2596805 0.0000000 -2.3500000 0.2797064 0.0000000 -2.3500000 0.2797064 0.0000000 -2.3500000 --- E-Ef = -2.4000000 k = 0.0000000 0.0000000 --- ie = 69 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2571514 0.0000000 -2.4000000 -0.2853435 0.0000000 -2.4000000 -0.2853435 0.0000000 -2.4000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2571514 0.0000000 -2.4000000 0.2853435 0.0000000 -2.4000000 0.2853435 0.0000000 -2.4000000 --- E-Ef = -2.4500000 k = 0.0000000 0.0000000 --- ie = 70 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2546266 0.0000000 -2.4500000 -0.2910831 0.0000000 -2.4500000 -0.2910831 0.0000000 -2.4500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2546266 0.0000000 -2.4500000 0.2910831 0.0000000 -2.4500000 0.2910831 0.0000000 -2.4500000 --- E-Ef = -2.5000000 k = 0.0000000 0.0000000 --- ie = 71 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2521046 0.0000000 -2.5000000 -0.2969356 0.0000000 -2.5000000 -0.2969356 0.0000000 -2.5000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2521046 0.0000000 -2.5000000 0.2969356 0.0000000 -2.5000000 0.2969356 0.0000000 -2.5000000 --- E-Ef = -2.5500000 k = 0.0000000 0.0000000 --- ie = 72 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2495842 0.0000000 -2.5500000 -0.3029127 0.0000000 -2.5500000 -0.3029127 0.0000000 -2.5500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2495842 0.0000000 -2.5500000 0.3029127 0.0000000 -2.5500000 0.3029127 0.0000000 -2.5500000 --- E-Ef = -2.6000000 k = 0.0000000 0.0000000 --- ie = 73 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2470639 0.0000000 -2.6000000 -0.3090275 0.0000000 -2.6000000 -0.3090275 0.0000000 -2.6000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2470639 0.0000000 -2.6000000 0.3090275 0.0000000 -2.6000000 0.3090275 0.0000000 -2.6000000 --- E-Ef = -2.6500000 k = 0.0000000 0.0000000 --- ie = 74 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2445425 0.0000000 -2.6500000 -0.3152955 0.0000000 -2.6500000 -0.3152955 0.0000000 -2.6500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2445425 0.0000000 -2.6500000 0.3152955 0.0000000 -2.6500000 0.3152955 0.0000000 -2.6500000 --- E-Ef = -2.7000000 k = 0.0000000 0.0000000 --- ie = 75 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2420188 0.0000000 -2.7000000 -0.3217342 0.0000000 -2.7000000 -0.3217342 0.0000000 -2.7000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2420188 0.0000000 -2.7000000 0.3217342 0.0000000 -2.7000000 0.3217342 0.0000000 -2.7000000 --- E-Ef = -2.7500000 k = 0.0000000 0.0000000 --- ie = 76 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2394916 0.0000000 -2.7500000 -0.3283643 0.0000000 -2.7500000 -0.3283643 0.0000000 -2.7500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2394916 0.0000000 -2.7500000 0.3283643 0.0000000 -2.7500000 0.3283643 0.0000000 -2.7500000 --- E-Ef = -2.8000000 k = 0.0000000 0.0000000 --- ie = 77 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2369597 0.0000000 -2.8000000 -0.3352104 0.0000000 -2.8000000 -0.3352104 0.0000000 -2.8000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2369597 0.0000000 -2.8000000 0.3352104 0.0000000 -2.8000000 0.3352104 0.0000000 -2.8000000 --- E-Ef = -2.8500000 k = 0.0000000 0.0000000 --- ie = 78 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2344220 0.0000000 -2.8500000 -0.3423022 0.0000000 -2.8500000 -0.3423022 0.0000000 -2.8500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2344220 0.0000000 -2.8500000 0.3423022 0.0000000 -2.8500000 0.3423022 0.0000000 -2.8500000 --- E-Ef = -2.9000000 k = 0.0000000 0.0000000 --- ie = 79 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2318772 0.0000000 -2.9000000 -0.3496759 0.0000000 -2.9000000 -0.3496759 0.0000000 -2.9000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2318772 0.0000000 -2.9000000 0.3496759 0.0000000 -2.9000000 0.3496759 0.0000000 -2.9000000 --- E-Ef = -2.9500000 k = 0.0000000 0.0000000 --- ie = 80 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2293243 0.0000000 -2.9500000 -0.3573768 0.0000000 -2.9500000 -0.3573768 0.0000000 -2.9500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2293243 0.0000000 -2.9500000 0.3573768 0.0000000 -2.9500000 0.3573768 0.0000000 -2.9500000 --- E-Ef = -3.0000000 k = 0.0000000 0.0000000 --- ie = 81 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2267622 0.0000000 -3.0000000 -0.3654623 0.0000000 -3.0000000 -0.3654623 0.0000000 -3.0000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2267622 0.0000000 -3.0000000 0.3654623 0.0000000 -3.0000000 0.3654623 0.0000000 -3.0000000 --- E-Ef = -3.0500000 k = 0.0000000 0.0000000 --- ie = 82 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2241896 0.0000000 -3.0500000 -0.3740082 0.0000000 -3.0500000 -0.3740082 0.0000000 -3.0500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2241896 0.0000000 -3.0500000 0.3740082 0.0000000 -3.0500000 0.3740082 0.0000000 -3.0500000 --- E-Ef = -3.1000000 k = 0.0000000 0.0000000 --- ie = 83 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2216056 0.0000000 -3.1000000 -0.3831170 0.0000000 -3.1000000 -0.3831170 0.0000000 -3.1000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2216056 0.0000000 -3.1000000 0.3831170 0.0000000 -3.1000000 0.3831170 0.0000000 -3.1000000 --- E-Ef = -3.1500000 k = 0.0000000 0.0000000 --- ie = 84 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2190088 0.0000000 -3.1500000 -0.3929338 0.0000000 -3.1500000 -0.3929338 0.0000000 -3.1500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2190088 0.0000000 -3.1500000 0.3929338 0.0000000 -3.1500000 0.3929338 0.0000000 -3.1500000 --- E-Ef = -3.2000000 k = 0.0000000 0.0000000 --- ie = 85 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2163983 0.0000000 -3.2000000 -0.4036768 0.0000000 -3.2000000 -0.4036768 0.0000000 -3.2000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2163983 0.0000000 -3.2000000 0.4036768 0.0000000 -3.2000000 0.4036768 0.0000000 -3.2000000 --- E-Ef = -3.2500000 k = 0.0000000 0.0000000 --- ie = 86 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2137728 0.0000000 -3.2500000 -0.4157010 0.0000000 -3.2500000 -0.4157010 0.0000000 -3.2500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2137728 0.0000000 -3.2500000 0.4157010 0.0000000 -3.2500000 0.4157010 0.0000000 -3.2500000 --- E-Ef = -3.3000000 k = 0.0000000 0.0000000 --- ie = 87 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2111311 0.0000000 -3.3000000 -0.4296628 0.0000000 -3.3000000 -0.4296628 0.0000000 -3.3000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2111311 0.0000000 -3.3000000 0.4296628 0.0000000 -3.3000000 0.4296628 0.0000000 -3.3000000 --- E-Ef = -3.3500000 k = 0.0000000 0.0000000 --- ie = 88 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2084720 0.0000000 -3.3500000 -0.4470769 0.0000000 -3.3500000 -0.4470769 0.0000000 -3.3500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2084720 0.0000000 -3.3500000 0.4470769 0.0000000 -3.3500000 0.4470769 0.0000000 -3.3500000 --- E-Ef = -3.4000000 k = 0.0000000 0.0000000 --- ie = 89 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2057943 0.0000000 -3.4000000 -0.4741806 0.0000000 -3.4000000 -0.4741806 0.0000000 -3.4000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2057943 0.0000000 -3.4000000 0.4741806 0.0000000 -3.4000000 0.4741806 0.0000000 -3.4000000 --- E-Ef = -3.4500000 k = 0.0000000 0.0000000 --- ie = 90 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2030966 0.0000000 -3.4500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2030966 0.0000000 -3.4500000 --- E-Ef = -3.5000000 k = 0.0000000 0.0000000 --- ie = 91 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2003776 0.0000000 -3.5000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2003776 0.0000000 -3.5000000 --- E-Ef = -3.5500000 k = 0.0000000 0.0000000 --- ie = 92 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1976360 0.0000000 -3.5500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1976360 0.0000000 -3.5500000 --- E-Ef = -3.6000000 k = 0.0000000 0.0000000 --- ie = 93 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1948703 0.0000000 -3.6000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1948703 0.0000000 -3.6000000 --- E-Ef = -3.6500000 k = 0.0000000 0.0000000 --- ie = 94 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1920790 0.0000000 -3.6500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1920790 0.0000000 -3.6500000 --- E-Ef = -3.7000000 k = 0.0000000 0.0000000 --- ie = 95 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1892605 0.0000000 -3.7000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1892605 0.0000000 -3.7000000 --- E-Ef = -3.7500000 k = 0.0000000 0.0000000 --- ie = 96 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1864131 0.0000000 -3.7500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1864131 0.0000000 -3.7500000 --- E-Ef = -3.8000000 k = 0.0000000 0.0000000 --- ie = 97 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1835351 0.0000000 -3.8000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1835351 0.0000000 -3.8000000 --- E-Ef = -3.8500000 k = 0.0000000 0.0000000 --- ie = 98 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1806245 0.0000000 -3.8500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1806245 0.0000000 -3.8500000 --- E-Ef = -3.9000000 k = 0.0000000 0.0000000 --- ie = 99 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1776795 0.0000000 -3.9000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1776795 0.0000000 -3.9000000 --- E-Ef = -3.9500000 k = 0.0000000 0.0000000 --- ie = 100 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1746978 0.0000000 -3.9500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1746978 0.0000000 -3.9500000 PWCOND : 1m42.21s CPU 1m42.62s WALL init : 0.93s CPU 0.95s WALL ( 1 calls) poten : 0.00s CPU 0.00s WALL ( 1 calls) local : 1.77s CPU 1.78s WALL ( 1 calls) scatter_forw : 75.16s CPU 75.44s WALL ( 100 calls) compbs : 24.32s CPU 24.41s WALL ( 100 calls) compbs_2 : 21.67s CPU 21.74s WALL ( 100 calls) PWCOND/examples/example03/reference/bands.Auwire.co_im0000644000077300007730000000003512341371504023242 0ustar giannozzgiannozz# Im(k), E-Ef # k-point 1 PWCOND/examples/example03/reference/Auwire.cond.out0000644000077300007730000015045312341371504022631 0ustar giannozzgiannozz Program PWCOND v.5.0.2 (svn rev. 9398) starts on 24Oct2012 at 10:55:57 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 Serial version Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = LDA ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 2701 1789 577 33063 17971 3265 negative rho (up, down): 0.107E-04 0.000E+00 ===== INPUT FILE containing the left lead ===== GEOMETRY: lattice parameter (alat) = 15.0000 a.u. the volume = 1066.5000 (a.u.)^3 the cross section = 225.0000 (a.u.)^2 l of the unit cell = 0.3160 (alat) number of atoms/cell = 1 number of atomic types = 1 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 0.3160 ) Cartesian axes site n. atom positions (alat units) 1 Au tau( 1)=( 0.0000 0.0000 0.3160 ) nr1s = 48 nr2s = 48 nr3s = 15 nr1sx = 48 nr2sx = 48 nr3sx = 15 nr1 = 60 nr2 = 60 nr3 = 20 nr1x = 60 nr2x = 60 nr3x = 20 _______________________________ Radii of nonlocal spheres: type ibeta ang. mom. radius (alat units) Au 1 1 0.2254 Au 2 2 0.2254 Au 3 2 0.2254 ----- General information ----- ----- Complex band structure calculation ----- nrx = 48 nry = 48 nz1 = 3 energy0 = 1.0E+00 denergy = -5.0E-02 nenergy = 100 ecut2d = 2.5E+01 ewind = 4.0E+00 epsproj = 1.0E-05 number of k_|| points= 1 cryst. coord. k( 1) = ( 0.0000000 0.0000000), wk = 1.0000000 ----- Information about left lead ----- nocros = 13 noins = 0 norb = 26 norbf = 26 nrz = 15 iorb type ibeta ang. mom. m position (alat) 1 1 1 1 1 taunew( 1)=( 0.0000 0.0000 0.0000) 2 1 1 1 2 taunew( 2)=( 0.0000 0.0000 0.0000) 3 1 1 1 3 taunew( 3)=( 0.0000 0.0000 0.0000) 4 1 2 2 1 taunew( 4)=( 0.0000 0.0000 0.0000) 5 1 2 2 2 taunew( 5)=( 0.0000 0.0000 0.0000) 6 1 2 2 3 taunew( 6)=( 0.0000 0.0000 0.0000) 7 1 2 2 4 taunew( 7)=( 0.0000 0.0000 0.0000) 8 1 2 2 5 taunew( 8)=( 0.0000 0.0000 0.0000) 9 1 3 2 1 taunew( 9)=( 0.0000 0.0000 0.0000) 10 1 3 2 2 taunew( 10)=( 0.0000 0.0000 0.0000) 11 1 3 2 3 taunew( 11)=( 0.0000 0.0000 0.0000) 12 1 3 2 4 taunew( 12)=( 0.0000 0.0000 0.0000) 13 1 3 2 5 taunew( 13)=( 0.0000 0.0000 0.0000) 14 1 1 1 1 taunew( 14)=( 0.0000 0.0000 0.3160) 15 1 1 1 2 taunew( 15)=( 0.0000 0.0000 0.3160) 16 1 1 1 3 taunew( 16)=( 0.0000 0.0000 0.3160) 17 1 2 2 1 taunew( 17)=( 0.0000 0.0000 0.3160) 18 1 2 2 2 taunew( 18)=( 0.0000 0.0000 0.3160) 19 1 2 2 3 taunew( 19)=( 0.0000 0.0000 0.3160) 20 1 2 2 4 taunew( 20)=( 0.0000 0.0000 0.3160) 21 1 2 2 5 taunew( 21)=( 0.0000 0.0000 0.3160) 22 1 3 2 1 taunew( 22)=( 0.0000 0.0000 0.3160) 23 1 3 2 2 taunew( 23)=( 0.0000 0.0000 0.3160) 24 1 3 2 3 taunew( 24)=( 0.0000 0.0000 0.3160) 25 1 3 2 4 taunew( 25)=( 0.0000 0.0000 0.3160) 26 1 3 2 5 taunew( 26)=( 0.0000 0.0000 0.3160) k slab z(k) z(k+1) crossing(iorb=1,norb) 1 0.0000 0.0211 0.0211 11111111111110000000000000 2 0.0211 0.0421 0.0211 11111111111110000000000000 3 0.0421 0.0632 0.0211 11111111111110000000000000 4 0.0632 0.0843 0.0211 11111111111110000000000000 5 0.0843 0.1053 0.0211 11111111111111111111111111 6 0.1053 0.1264 0.0211 11111111111111111111111111 7 0.1264 0.1475 0.0211 11111111111111111111111111 8 0.1475 0.1685 0.0211 11111111111111111111111111 9 0.1685 0.1896 0.0211 11111111111111111111111111 10 0.1896 0.2107 0.0211 11111111111111111111111111 11 0.2107 0.2317 0.0211 11111111111111111111111111 12 0.2317 0.2528 0.0211 00000000000001111111111111 13 0.2528 0.2739 0.0211 00000000000001111111111111 14 0.2739 0.2949 0.0211 00000000000001111111111111 15 0.2949 0.3160 0.0211 00000000000001111111111111 ngper, shell number = 437 58 ngper, n2d = 437 122 --- E-Ef = 1.0000000 k = 0.0000000 0.0000000 --- ie = 1 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3432135 0.0000000 1.0000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3432135 0.0000000 1.0000000 --- E-Ef = 0.9500000 k = 0.0000000 0.0000000 --- ie = 2 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3409221 0.0000000 0.9500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3409221 0.0000000 0.9500000 --- E-Ef = 0.9000000 k = 0.0000000 0.0000000 --- ie = 3 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3385845 0.0000000 0.9000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3385845 0.0000000 0.9000000 --- E-Ef = 0.8500000 k = 0.0000000 0.0000000 --- ie = 4 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3361970 0.0000000 0.8500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3361970 0.0000000 0.8500000 --- E-Ef = 0.8000000 k = 0.0000000 0.0000000 --- ie = 5 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3337553 0.0000000 0.8000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3337553 0.0000000 0.8000000 --- E-Ef = 0.7500000 k = 0.0000000 0.0000000 --- ie = 6 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3312547 0.0000000 0.7500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3312547 0.0000000 0.7500000 --- E-Ef = 0.7000000 k = 0.0000000 0.0000000 --- ie = 7 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3286902 0.0000000 0.7000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3286902 0.0000000 0.7000000 --- E-Ef = 0.6500000 k = 0.0000000 0.0000000 --- ie = 8 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3260560 0.0000000 0.6500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3260560 0.0000000 0.6500000 --- E-Ef = 0.6000000 k = 0.0000000 0.0000000 --- ie = 9 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3233461 0.0000000 0.6000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3233461 0.0000000 0.6000000 --- E-Ef = 0.5500000 k = 0.0000000 0.0000000 --- ie = 10 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3205534 0.0000000 0.5500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3205534 0.0000000 0.5500000 --- E-Ef = 0.5000000 k = 0.0000000 0.0000000 --- ie = 11 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3176706 0.0000000 0.5000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3176706 0.0000000 0.5000000 --- E-Ef = 0.4500000 k = 0.0000000 0.0000000 --- ie = 12 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3146894 0.0000000 0.4500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3146894 0.0000000 0.4500000 --- E-Ef = 0.4000000 k = 0.0000000 0.0000000 --- ie = 13 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3116008 0.0000000 0.4000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3116008 0.0000000 0.4000000 --- E-Ef = 0.3500000 k = 0.0000000 0.0000000 --- ie = 14 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3083951 0.0000000 0.3500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3083951 0.0000000 0.3500000 --- E-Ef = 0.3000000 k = 0.0000000 0.0000000 --- ie = 15 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3050618 0.0000000 0.3000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3050618 0.0000000 0.3000000 --- E-Ef = 0.2500000 k = 0.0000000 0.0000000 --- ie = 16 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3015894 0.0000000 0.2500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3015894 0.0000000 0.2500000 --- E-Ef = 0.2000000 k = 0.0000000 0.0000000 --- ie = 17 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2979659 0.0000000 0.2000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2979659 0.0000000 0.2000000 --- E-Ef = 0.1500000 k = 0.0000000 0.0000000 --- ie = 18 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2941784 0.0000000 0.1500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2941784 0.0000000 0.1500000 --- E-Ef = 0.1000000 k = 0.0000000 0.0000000 --- ie = 19 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2902135 0.0000000 0.1000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2902135 0.0000000 0.1000000 --- E-Ef = 0.0500000 k = 0.0000000 0.0000000 --- ie = 20 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.0284124 0.0000000 0.0500000 -0.0284124 0.0000000 0.0500000 0.2860572 0.0000000 0.0500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.0284124 0.0000000 0.0500000 0.0284124 0.0000000 0.0500000 -0.2860572 0.0000000 0.0500000 --- E-Ef = 0.0000000 k = 0.0000000 0.0000000 --- ie = 21 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.0418662 0.0000000 0.0000000 -0.0418662 0.0000000 0.0000000 0.2816954 0.0000000 0.0000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.0418662 0.0000000 0.0000000 0.0418662 0.0000000 0.0000000 -0.2816954 0.0000000 0.0000000 --- E-Ef = -0.0500000 k = 0.0000000 0.0000000 --- ie = 22 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.0521958 0.0000000 -0.0500000 -0.0521958 0.0000000 -0.0500000 0.2771136 0.0000000 -0.0500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.0521958 0.0000000 -0.0500000 0.0521958 0.0000000 -0.0500000 -0.2771136 0.0000000 -0.0500000 --- E-Ef = -0.1000000 k = 0.0000000 0.0000000 --- ie = 23 ik = 1 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.0610126 0.0000000 -0.1000000 -0.0610126 0.0000000 -0.1000000 0.2722975 0.0000000 -0.1000000 0.4679317 0.0000000 -0.1000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.0610126 0.0000000 -0.1000000 0.0610126 0.0000000 -0.1000000 -0.2722975 0.0000000 -0.1000000 -0.4679317 0.0000000 -0.1000000 --- E-Ef = -0.1500000 k = 0.0000000 0.0000000 --- ie = 24 ik = 1 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.0689032 0.0000000 -0.1500000 -0.0689032 0.0000000 -0.1500000 0.2672332 0.0000000 -0.1500000 0.4465592 0.0000000 -0.1500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.0689032 0.0000000 -0.1500000 0.0689032 0.0000000 -0.1500000 -0.2672332 0.0000000 -0.1500000 -0.4465592 0.0000000 -0.1500000 --- E-Ef = -0.2000000 k = 0.0000000 0.0000000 --- ie = 25 ik = 1 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.0761591 0.0000000 -0.2000000 -0.0761591 0.0000000 -0.2000000 0.2619069 0.0000000 -0.2000000 0.4317843 0.0000000 -0.2000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.0761591 0.0000000 -0.2000000 0.0761591 0.0000000 -0.2000000 -0.2619069 0.0000000 -0.2000000 -0.4317843 0.0000000 -0.2000000 --- E-Ef = -0.2500000 k = 0.0000000 0.0000000 --- ie = 26 ik = 1 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.0829499 0.0000000 -0.2500000 -0.0829499 0.0000000 -0.2500000 0.2563056 0.0000000 -0.2500000 0.4198963 0.0000000 -0.2500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.0829499 0.0000000 -0.2500000 0.0829499 0.0000000 -0.2500000 -0.2563056 0.0000000 -0.2500000 -0.4198963 0.0000000 -0.2500000 --- E-Ef = -0.3000000 k = 0.0000000 0.0000000 --- ie = 27 ik = 1 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.0893848 0.0000000 -0.3000000 -0.0893848 0.0000000 -0.3000000 0.2504164 0.0000000 -0.3000000 0.4097671 0.0000000 -0.3000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.0893848 0.0000000 -0.3000000 0.0893848 0.0000000 -0.3000000 -0.2504164 0.0000000 -0.3000000 -0.4097671 0.0000000 -0.3000000 --- E-Ef = -0.3500000 k = 0.0000000 0.0000000 --- ie = 28 ik = 1 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.0955385 0.0000000 -0.3500000 -0.0955385 0.0000000 -0.3500000 0.2442269 0.0000000 -0.3500000 0.4008706 0.0000000 -0.3500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.0955385 0.0000000 -0.3500000 0.0955385 0.0000000 -0.3500000 -0.2442269 0.0000000 -0.3500000 -0.4008706 0.0000000 -0.3500000 --- E-Ef = -0.4000000 k = 0.0000000 0.0000000 --- ie = 29 ik = 1 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1014651 0.0000000 -0.4000000 -0.1014651 0.0000000 -0.4000000 0.2377244 0.0000000 -0.4000000 0.3929094 0.0000000 -0.4000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1014651 0.0000000 -0.4000000 0.1014651 0.0000000 -0.4000000 -0.2377244 0.0000000 -0.4000000 -0.3929094 0.0000000 -0.4000000 --- E-Ef = -0.4500000 k = 0.0000000 0.0000000 --- ie = 30 ik = 1 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1072051 0.0000000 -0.4500000 -0.1072051 0.0000000 -0.4500000 0.2308956 0.0000000 -0.4500000 0.3856937 0.0000000 -0.4500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1072051 0.0000000 -0.4500000 0.1072051 0.0000000 -0.4500000 -0.2308956 0.0000000 -0.4500000 -0.3856937 0.0000000 -0.4500000 --- E-Ef = -0.5000000 k = 0.0000000 0.0000000 --- ie = 31 ik = 1 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1127900 0.0000000 -0.5000000 -0.1127900 0.0000000 -0.5000000 0.2237257 0.0000000 -0.5000000 0.3790922 0.0000000 -0.5000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1127900 0.0000000 -0.5000000 0.1127900 0.0000000 -0.5000000 -0.2237257 0.0000000 -0.5000000 -0.3790922 0.0000000 -0.5000000 --- E-Ef = -0.5500000 k = 0.0000000 0.0000000 --- ie = 32 ik = 1 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1182445 0.0000000 -0.5500000 -0.1182445 0.0000000 -0.5500000 0.2161973 0.0000000 -0.5500000 0.3730082 0.0000000 -0.5500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1182445 0.0000000 -0.5500000 0.1182445 0.0000000 -0.5500000 -0.2161973 0.0000000 -0.5500000 -0.3730082 0.0000000 -0.5500000 --- E-Ef = -0.6000000 k = 0.0000000 0.0000000 --- ie = 33 ik = 1 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1235889 0.0000000 -0.6000000 -0.1235889 0.0000000 -0.6000000 0.2082893 0.0000000 -0.6000000 0.3673673 0.0000000 -0.6000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1235889 0.0000000 -0.6000000 0.1235889 0.0000000 -0.6000000 -0.2082893 0.0000000 -0.6000000 -0.3673673 0.0000000 -0.6000000 --- E-Ef = -0.6500000 k = 0.0000000 0.0000000 --- ie = 34 ik = 1 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1288399 0.0000000 -0.6500000 -0.1288399 0.0000000 -0.6500000 0.1999752 0.0000000 -0.6500000 0.3621097 0.0000000 -0.6500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1288399 0.0000000 -0.6500000 0.1288399 0.0000000 -0.6500000 -0.1999752 0.0000000 -0.6500000 -0.3621097 0.0000000 -0.6500000 --- E-Ef = -0.7000000 k = 0.0000000 0.0000000 --- ie = 35 ik = 1 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1340114 0.0000000 -0.7000000 -0.1340114 0.0000000 -0.7000000 0.1912208 0.0000000 -0.7000000 0.3571865 0.0000000 -0.7000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1340114 0.0000000 -0.7000000 0.1340114 0.0000000 -0.7000000 -0.1912208 0.0000000 -0.7000000 -0.3571865 0.0000000 -0.7000000 --- E-Ef = -0.7500000 k = 0.0000000 0.0000000 --- ie = 36 ik = 1 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1391154 0.0000000 -0.7500000 -0.1391154 0.0000000 -0.7500000 0.1819814 0.0000000 -0.7500000 0.3525564 0.0000000 -0.7500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1391154 0.0000000 -0.7500000 0.1391154 0.0000000 -0.7500000 -0.1819814 0.0000000 -0.7500000 -0.3525564 0.0000000 -0.7500000 --- E-Ef = -0.8000000 k = 0.0000000 0.0000000 --- ie = 37 ik = 1 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1441622 0.0000000 -0.8000000 -0.1441622 0.0000000 -0.8000000 0.1721973 0.0000000 -0.8000000 0.3481844 0.0000000 -0.8000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1441622 0.0000000 -0.8000000 0.1441622 0.0000000 -0.8000000 -0.1721973 0.0000000 -0.8000000 -0.3481844 0.0000000 -0.8000000 --- E-Ef = -0.8500000 k = 0.0000000 0.0000000 --- ie = 38 ik = 1 Nchannels of the left tip = 6 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1491608 0.0000000 -0.8500000 -0.1491608 0.0000000 -0.8500000 0.1617878 0.0000000 -0.8500000 0.3440403 0.0000000 -0.8500000 0.4702592 0.0000000 -0.8500000 0.4713377 0.0000000 -0.8500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1491608 0.0000000 -0.8500000 0.1491608 0.0000000 -0.8500000 -0.1617878 0.0000000 -0.8500000 -0.3440403 0.0000000 -0.8500000 -0.4702592 0.0000000 -0.8500000 -0.4713377 0.0000000 -0.8500000 --- E-Ef = -0.9000000 k = 0.0000000 0.0000000 --- ie = 39 ik = 1 Nchannels of the left tip = 6 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1506405 0.0000000 -0.9000000 -0.1541192 0.0000000 -0.9000000 -0.1541192 0.0000000 -0.9000000 0.3400979 0.0000000 -0.9000000 0.4091053 0.0000000 -0.9000000 0.4094190 0.0000000 -0.9000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1506405 0.0000000 -0.9000000 0.1541192 0.0000000 -0.9000000 0.1541192 0.0000000 -0.9000000 -0.3400979 0.0000000 -0.9000000 -0.4091053 0.0000000 -0.9000000 -0.4094190 0.0000000 -0.9000000 --- E-Ef = -0.9500000 k = 0.0000000 0.0000000 --- ie = 40 ik = 1 Nchannels of the left tip = 6 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1385945 0.0000000 -0.9500000 -0.1590445 0.0000000 -0.9500000 -0.1590445 0.0000000 -0.9500000 0.3363344 0.0000000 -0.9500000 0.3731258 0.0000000 -0.9500000 0.3733212 0.0000000 -0.9500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1385945 0.0000000 -0.9500000 0.1590445 0.0000000 -0.9500000 0.1590445 0.0000000 -0.9500000 -0.3363344 0.0000000 -0.9500000 -0.3731258 0.0000000 -0.9500000 -0.3733212 0.0000000 -0.9500000 --- E-Ef = -1.0000000 k = 0.0000000 0.0000000 --- ie = 41 ik = 1 Nchannels of the left tip = 6 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1254071 0.0000000 -1.0000000 -0.1639432 0.0000000 -1.0000000 -0.1639432 0.0000000 -1.0000000 0.3327297 0.0000000 -1.0000000 0.3436159 0.0000000 -1.0000000 0.3437454 0.0000000 -1.0000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1254071 0.0000000 -1.0000000 0.1639432 0.0000000 -1.0000000 0.1639432 0.0000000 -1.0000000 -0.3327297 0.0000000 -1.0000000 -0.3436159 0.0000000 -1.0000000 -0.3437454 0.0000000 -1.0000000 --- E-Ef = -1.0500000 k = 0.0000000 0.0000000 --- ie = 42 ik = 1 Nchannels of the left tip = 6 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1106871 0.0000000 -1.0500000 -0.1688213 0.0000000 -1.0500000 -0.1688213 0.0000000 -1.0500000 0.3171847 0.0000000 -1.0500000 0.3172652 0.0000000 -1.0500000 0.3292662 0.0000000 -1.0500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1106871 0.0000000 -1.0500000 0.1688213 0.0000000 -1.0500000 0.1688213 0.0000000 -1.0500000 -0.3171847 0.0000000 -1.0500000 -0.3172652 0.0000000 -1.0500000 -0.3292662 0.0000000 -1.0500000 --- E-Ef = -1.1000000 k = 0.0000000 0.0000000 --- ie = 43 ik = 1 Nchannels of the left tip = 6 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.0937310 0.0000000 -1.1000000 -0.1736841 0.0000000 -1.1000000 -0.1736841 0.0000000 -1.1000000 0.2923955 0.0000000 -1.1000000 0.2924336 0.0000000 -1.1000000 0.3259285 0.0000000 -1.1000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.0937310 0.0000000 -1.1000000 0.1736841 0.0000000 -1.1000000 0.1736841 0.0000000 -1.1000000 -0.2923955 0.0000000 -1.1000000 -0.2924336 0.0000000 -1.1000000 -0.3259285 0.0000000 -1.1000000 --- E-Ef = -1.1500000 k = 0.0000000 0.0000000 --- ie = 44 ik = 1 Nchannels of the left tip = 6 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.0730146 0.0000000 -1.1500000 -0.1785367 0.0000000 -1.1500000 -0.1785367 0.0000000 -1.1500000 0.2684140 0.0000000 -1.1500000 0.2684140 0.0000000 -1.1500000 0.3227028 0.0000000 -1.1500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.0730146 0.0000000 -1.1500000 0.1785367 0.0000000 -1.1500000 0.1785367 0.0000000 -1.1500000 -0.2684140 0.0000000 -1.1500000 -0.2684140 0.0000000 -1.1500000 -0.3227028 0.0000000 -1.1500000 --- E-Ef = -1.2000000 k = 0.0000000 0.0000000 --- ie = 45 ik = 1 Nchannels of the left tip = 6 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.0434816 0.0000000 -1.2000000 -0.1833840 0.0000000 -1.2000000 -0.1833840 0.0000000 -1.2000000 0.2445989 0.0000000 -1.2000000 0.2446427 0.0000000 -1.2000000 0.3195770 0.0000000 -1.2000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.0434816 0.0000000 -1.2000000 0.1833840 0.0000000 -1.2000000 0.1833840 0.0000000 -1.2000000 -0.2445989 0.0000000 -1.2000000 -0.2446427 0.0000000 -1.2000000 -0.3195770 0.0000000 -1.2000000 --- E-Ef = -1.2500000 k = 0.0000000 0.0000000 --- ie = 46 ik = 1 Nchannels of the left tip = 5 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1882305 0.0000000 -1.2500000 -0.1882305 0.0000000 -1.2500000 0.2204426 0.0000000 -1.2500000 0.2205319 0.0000000 -1.2500000 0.3165405 0.0000000 -1.2500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1882305 0.0000000 -1.2500000 0.1882305 0.0000000 -1.2500000 -0.2204426 0.0000000 -1.2500000 -0.2205319 0.0000000 -1.2500000 -0.3165405 0.0000000 -1.2500000 --- E-Ef = -1.3000000 k = 0.0000000 0.0000000 --- ie = 47 ik = 1 Nchannels of the left tip = 5 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1930806 0.0000000 -1.3000000 -0.1930806 0.0000000 -1.3000000 0.1953402 0.0000000 -1.3000000 0.1954829 0.0000000 -1.3000000 0.3135836 0.0000000 -1.3000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1930806 0.0000000 -1.3000000 0.1930806 0.0000000 -1.3000000 -0.1953402 0.0000000 -1.3000000 -0.1954829 0.0000000 -1.3000000 -0.3135836 0.0000000 -1.3000000 --- E-Ef = -1.3500000 k = 0.0000000 0.0000000 --- ie = 48 ik = 1 Nchannels of the left tip = 5 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1684674 0.0000000 -1.3500000 0.1686779 0.0000000 -1.3500000 -0.1979386 0.0000000 -1.3500000 -0.1979386 0.0000000 -1.3500000 0.3106979 0.0000000 -1.3500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1684674 0.0000000 -1.3500000 -0.1686779 0.0000000 -1.3500000 0.1979386 0.0000000 -1.3500000 0.1979386 0.0000000 -1.3500000 -0.3106979 0.0000000 -1.3500000 --- E-Ef = -1.4000000 k = 0.0000000 0.0000000 --- ie = 49 ik = 1 Nchannels of the left tip = 5 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1384309 0.0000000 -1.4000000 0.1387386 0.0000000 -1.4000000 -0.2028085 0.0000000 -1.4000000 -0.2028085 0.0000000 -1.4000000 0.3078760 0.0000000 -1.4000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1384309 0.0000000 -1.4000000 -0.1387386 0.0000000 -1.4000000 0.2028085 0.0000000 -1.4000000 0.2028085 0.0000000 -1.4000000 -0.3078760 0.0000000 -1.4000000 --- E-Ef = -1.4500000 k = 0.0000000 0.0000000 --- ie = 50 ik = 1 Nchannels of the left tip = 5 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1020993 0.0000000 -1.4500000 0.1025826 0.0000000 -1.4500000 -0.2076945 0.0000000 -1.4500000 -0.2076945 0.0000000 -1.4500000 0.3051109 0.0000000 -1.4500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1020993 0.0000000 -1.4500000 -0.1025826 0.0000000 -1.4500000 0.2076945 0.0000000 -1.4500000 0.2076945 0.0000000 -1.4500000 -0.3051109 0.0000000 -1.4500000 --- E-Ef = -1.5000000 k = 0.0000000 0.0000000 --- ie = 51 ik = 1 Nchannels of the left tip = 5 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.0458489 0.0000000 -1.5000000 0.0470548 0.0000000 -1.5000000 -0.2126007 0.0000000 -1.5000000 -0.2126007 0.0000000 -1.5000000 0.3023967 0.0000000 -1.5000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.0458489 0.0000000 -1.5000000 -0.0470548 0.0000000 -1.5000000 0.2126007 0.0000000 -1.5000000 0.2126007 0.0000000 -1.5000000 -0.3023967 0.0000000 -1.5000000 --- E-Ef = -1.5500000 k = 0.0000000 0.0000000 --- ie = 52 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2175311 0.0000000 -1.5500000 -0.2175311 0.0000000 -1.5500000 0.2997280 0.0000000 -1.5500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2175311 0.0000000 -1.5500000 0.2175311 0.0000000 -1.5500000 -0.2997280 0.0000000 -1.5500000 --- E-Ef = -1.6000000 k = 0.0000000 0.0000000 --- ie = 53 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2224900 0.0000000 -1.6000000 -0.2224900 0.0000000 -1.6000000 0.2970999 0.0000000 -1.6000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2224900 0.0000000 -1.6000000 0.2224900 0.0000000 -1.6000000 -0.2970999 0.0000000 -1.6000000 --- E-Ef = -1.6500000 k = 0.0000000 0.0000000 --- ie = 54 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2274816 0.0000000 -1.6500000 -0.2274816 0.0000000 -1.6500000 0.2945080 0.0000000 -1.6500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2274816 0.0000000 -1.6500000 0.2274816 0.0000000 -1.6500000 -0.2945080 0.0000000 -1.6500000 --- E-Ef = -1.7000000 k = 0.0000000 0.0000000 --- ie = 55 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2325101 0.0000000 -1.7000000 -0.2325101 0.0000000 -1.7000000 0.2919484 0.0000000 -1.7000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2325101 0.0000000 -1.7000000 0.2325101 0.0000000 -1.7000000 -0.2919484 0.0000000 -1.7000000 --- E-Ef = -1.7500000 k = 0.0000000 0.0000000 --- ie = 56 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2375803 0.0000000 -1.7500000 -0.2375803 0.0000000 -1.7500000 0.2894174 0.0000000 -1.7500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2375803 0.0000000 -1.7500000 0.2375803 0.0000000 -1.7500000 -0.2894174 0.0000000 -1.7500000 --- E-Ef = -1.8000000 k = 0.0000000 0.0000000 --- ie = 57 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2426967 0.0000000 -1.8000000 -0.2426967 0.0000000 -1.8000000 0.2869118 0.0000000 -1.8000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2426967 0.0000000 -1.8000000 0.2426967 0.0000000 -1.8000000 -0.2869118 0.0000000 -1.8000000 --- E-Ef = -1.8500000 k = 0.0000000 0.0000000 --- ie = 58 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2478645 0.0000000 -1.8500000 -0.2478645 0.0000000 -1.8500000 0.2844286 0.0000000 -1.8500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2478645 0.0000000 -1.8500000 0.2478645 0.0000000 -1.8500000 -0.2844286 0.0000000 -1.8500000 --- E-Ef = -1.9000000 k = 0.0000000 0.0000000 --- ie = 59 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2530888 0.0000000 -1.9000000 -0.2530888 0.0000000 -1.9000000 0.2819651 0.0000000 -1.9000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2530888 0.0000000 -1.9000000 0.2530888 0.0000000 -1.9000000 -0.2819651 0.0000000 -1.9000000 --- E-Ef = -1.9500000 k = 0.0000000 0.0000000 --- ie = 60 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2583753 0.0000000 -1.9500000 -0.2583753 0.0000000 -1.9500000 0.2795188 0.0000000 -1.9500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2583753 0.0000000 -1.9500000 0.2583753 0.0000000 -1.9500000 -0.2795188 0.0000000 -1.9500000 --- E-Ef = -2.0000000 k = 0.0000000 0.0000000 --- ie = 61 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2637301 0.0000000 -2.0000000 -0.2637301 0.0000000 -2.0000000 0.2770874 0.0000000 -2.0000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2637301 0.0000000 -2.0000000 0.2637301 0.0000000 -2.0000000 -0.2770874 0.0000000 -2.0000000 --- E-Ef = -2.0500000 k = 0.0000000 0.0000000 --- ie = 62 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2691598 0.0000000 -2.0500000 -0.2691598 0.0000000 -2.0500000 0.2746688 0.0000000 -2.0500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2691598 0.0000000 -2.0500000 0.2691598 0.0000000 -2.0500000 -0.2746688 0.0000000 -2.0500000 --- E-Ef = -2.1000000 k = 0.0000000 0.0000000 --- ie = 63 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2722610 0.0000000 -2.1000000 -0.2746715 0.0000000 -2.1000000 -0.2746715 0.0000000 -2.1000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2722610 0.0000000 -2.1000000 0.2746715 0.0000000 -2.1000000 0.2746715 0.0000000 -2.1000000 --- E-Ef = -2.1500000 k = 0.0000000 0.0000000 --- ie = 64 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2698622 0.0000000 -2.1500000 -0.2802730 0.0000000 -2.1500000 -0.2802730 0.0000000 -2.1500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2698622 0.0000000 -2.1500000 0.2802730 0.0000000 -2.1500000 0.2802730 0.0000000 -2.1500000 --- E-Ef = -2.2000000 k = 0.0000000 0.0000000 --- ie = 65 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2674707 0.0000000 -2.2000000 -0.2859732 0.0000000 -2.2000000 -0.2859732 0.0000000 -2.2000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2674707 0.0000000 -2.2000000 0.2859732 0.0000000 -2.2000000 0.2859732 0.0000000 -2.2000000 --- E-Ef = -2.2500000 k = 0.0000000 0.0000000 --- ie = 66 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2650849 0.0000000 -2.2500000 -0.2917816 0.0000000 -2.2500000 -0.2917816 0.0000000 -2.2500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2650849 0.0000000 -2.2500000 0.2917816 0.0000000 -2.2500000 0.2917816 0.0000000 -2.2500000 --- E-Ef = -2.3000000 k = 0.0000000 0.0000000 --- ie = 67 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2627033 0.0000000 -2.3000000 -0.2977091 0.0000000 -2.3000000 -0.2977091 0.0000000 -2.3000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2627033 0.0000000 -2.3000000 0.2977091 0.0000000 -2.3000000 0.2977091 0.0000000 -2.3000000 --- E-Ef = -2.3500000 k = 0.0000000 0.0000000 --- ie = 68 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2603245 0.0000000 -2.3500000 -0.3037680 0.0000000 -2.3500000 -0.3037680 0.0000000 -2.3500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2603245 0.0000000 -2.3500000 0.3037680 0.0000000 -2.3500000 0.3037680 0.0000000 -2.3500000 --- E-Ef = -2.4000000 k = 0.0000000 0.0000000 --- ie = 69 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2579472 0.0000000 -2.4000000 -0.3099725 0.0000000 -2.4000000 -0.3099725 0.0000000 -2.4000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2579472 0.0000000 -2.4000000 0.3099725 0.0000000 -2.4000000 0.3099725 0.0000000 -2.4000000 --- E-Ef = -2.4500000 k = 0.0000000 0.0000000 --- ie = 70 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2555701 0.0000000 -2.4500000 -0.3163386 0.0000000 -2.4500000 -0.3163386 0.0000000 -2.4500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2555701 0.0000000 -2.4500000 0.3163386 0.0000000 -2.4500000 0.3163386 0.0000000 -2.4500000 --- E-Ef = -2.5000000 k = 0.0000000 0.0000000 --- ie = 71 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2531921 0.0000000 -2.5000000 -0.3228852 0.0000000 -2.5000000 -0.3228852 0.0000000 -2.5000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2531921 0.0000000 -2.5000000 0.3228852 0.0000000 -2.5000000 0.3228852 0.0000000 -2.5000000 --- E-Ef = -2.5500000 k = 0.0000000 0.0000000 --- ie = 72 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2508118 0.0000000 -2.5500000 -0.3296346 0.0000000 -2.5500000 -0.3296346 0.0000000 -2.5500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2508118 0.0000000 -2.5500000 0.3296346 0.0000000 -2.5500000 0.3296346 0.0000000 -2.5500000 --- E-Ef = -2.6000000 k = 0.0000000 0.0000000 --- ie = 73 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2484283 0.0000000 -2.6000000 -0.3366133 0.0000000 -2.6000000 -0.3366133 0.0000000 -2.6000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2484283 0.0000000 -2.6000000 0.3366133 0.0000000 -2.6000000 0.3366133 0.0000000 -2.6000000 --- E-Ef = -2.6500000 k = 0.0000000 0.0000000 --- ie = 74 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2460405 0.0000000 -2.6500000 -0.3438534 0.0000000 -2.6500000 -0.3438534 0.0000000 -2.6500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2460405 0.0000000 -2.6500000 0.3438534 0.0000000 -2.6500000 0.3438534 0.0000000 -2.6500000 --- E-Ef = -2.7000000 k = 0.0000000 0.0000000 --- ie = 75 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2436472 0.0000000 -2.7000000 -0.3513945 0.0000000 -2.7000000 -0.3513945 0.0000000 -2.7000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2436472 0.0000000 -2.7000000 0.3513945 0.0000000 -2.7000000 0.3513945 0.0000000 -2.7000000 --- E-Ef = -2.7500000 k = 0.0000000 0.0000000 --- ie = 76 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2412476 0.0000000 -2.7500000 -0.3592864 0.0000000 -2.7500000 -0.3592864 0.0000000 -2.7500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2412476 0.0000000 -2.7500000 0.3592864 0.0000000 -2.7500000 0.3592864 0.0000000 -2.7500000 --- E-Ef = -2.8000000 k = 0.0000000 0.0000000 --- ie = 77 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2388405 0.0000000 -2.8000000 -0.3675933 0.0000000 -2.8000000 -0.3675933 0.0000000 -2.8000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2388405 0.0000000 -2.8000000 0.3675933 0.0000000 -2.8000000 0.3675933 0.0000000 -2.8000000 --- E-Ef = -2.8500000 k = 0.0000000 0.0000000 --- ie = 78 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2364250 0.0000000 -2.8500000 -0.3764003 0.0000000 -2.8500000 -0.3764003 0.0000000 -2.8500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2364250 0.0000000 -2.8500000 0.3764003 0.0000000 -2.8500000 0.3764003 0.0000000 -2.8500000 --- E-Ef = -2.9000000 k = 0.0000000 0.0000000 --- ie = 79 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2340002 0.0000000 -2.9000000 -0.3858246 0.0000000 -2.9000000 -0.3858246 0.0000000 -2.9000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2340002 0.0000000 -2.9000000 0.3858246 0.0000000 -2.9000000 0.3858246 0.0000000 -2.9000000 --- E-Ef = -2.9500000 k = 0.0000000 0.0000000 --- ie = 80 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2315650 0.0000000 -2.9500000 -0.3960354 0.0000000 -2.9500000 -0.3960354 0.0000000 -2.9500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2315650 0.0000000 -2.9500000 0.3960354 0.0000000 -2.9500000 0.3960354 0.0000000 -2.9500000 --- E-Ef = -3.0000000 k = 0.0000000 0.0000000 --- ie = 81 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2291185 0.0000000 -3.0000000 -0.4072941 0.0000000 -3.0000000 -0.4072941 0.0000000 -3.0000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2291185 0.0000000 -3.0000000 0.4072941 0.0000000 -3.0000000 0.4072941 0.0000000 -3.0000000 --- E-Ef = -3.0500000 k = 0.0000000 0.0000000 --- ie = 82 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2266598 0.0000000 -3.0500000 -0.4200440 0.0000000 -3.0500000 -0.4200440 0.0000000 -3.0500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2266598 0.0000000 -3.0500000 0.4200440 0.0000000 -3.0500000 0.4200440 0.0000000 -3.0500000 --- E-Ef = -3.1000000 k = 0.0000000 0.0000000 --- ie = 83 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2241878 0.0000000 -3.1000000 -0.4351611 0.0000000 -3.1000000 -0.4351611 0.0000000 -3.1000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2241878 0.0000000 -3.1000000 0.4351611 0.0000000 -3.1000000 0.4351611 0.0000000 -3.1000000 --- E-Ef = -3.1500000 k = 0.0000000 0.0000000 --- ie = 84 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2217017 0.0000000 -3.1500000 -0.4549727 0.0000000 -3.1500000 -0.4549727 0.0000000 -3.1500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2217017 0.0000000 -3.1500000 0.4549727 0.0000000 -3.1500000 0.4549727 0.0000000 -3.1500000 --- E-Ef = -3.2000000 k = 0.0000000 0.0000000 --- ie = 85 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2192003 0.0000000 -3.2000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2192003 0.0000000 -3.2000000 --- E-Ef = -3.2500000 k = 0.0000000 0.0000000 --- ie = 86 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2166827 0.0000000 -3.2500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2166827 0.0000000 -3.2500000 --- E-Ef = -3.3000000 k = 0.0000000 0.0000000 --- ie = 87 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2141479 0.0000000 -3.3000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2141479 0.0000000 -3.3000000 --- E-Ef = -3.3500000 k = 0.0000000 0.0000000 --- ie = 88 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2115948 0.0000000 -3.3500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2115948 0.0000000 -3.3500000 --- E-Ef = -3.4000000 k = 0.0000000 0.0000000 --- ie = 89 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2090224 0.0000000 -3.4000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2090224 0.0000000 -3.4000000 --- E-Ef = -3.4500000 k = 0.0000000 0.0000000 --- ie = 90 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2064294 0.0000000 -3.4500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2064294 0.0000000 -3.4500000 --- E-Ef = -3.5000000 k = 0.0000000 0.0000000 --- ie = 91 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2038148 0.0000000 -3.5000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2038148 0.0000000 -3.5000000 --- E-Ef = -3.5500000 k = 0.0000000 0.0000000 --- ie = 92 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2011774 0.0000000 -3.5500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2011774 0.0000000 -3.5500000 --- E-Ef = -3.6000000 k = 0.0000000 0.0000000 --- ie = 93 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1985158 0.0000000 -3.6000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1985158 0.0000000 -3.6000000 --- E-Ef = -3.6500000 k = 0.0000000 0.0000000 --- ie = 94 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1958288 0.0000000 -3.6500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1958288 0.0000000 -3.6500000 --- E-Ef = -3.7000000 k = 0.0000000 0.0000000 --- ie = 95 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1931150 0.0000000 -3.7000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1931150 0.0000000 -3.7000000 --- E-Ef = -3.7500000 k = 0.0000000 0.0000000 --- ie = 96 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1903729 0.0000000 -3.7500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1903729 0.0000000 -3.7500000 --- E-Ef = -3.8000000 k = 0.0000000 0.0000000 --- ie = 97 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1876011 0.0000000 -3.8000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1876011 0.0000000 -3.8000000 --- E-Ef = -3.8500000 k = 0.0000000 0.0000000 --- ie = 98 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1847978 0.0000000 -3.8500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1847978 0.0000000 -3.8500000 --- E-Ef = -3.9000000 k = 0.0000000 0.0000000 --- ie = 99 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1819614 0.0000000 -3.9000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1819614 0.0000000 -3.9000000 --- E-Ef = -3.9500000 k = 0.0000000 0.0000000 --- ie = 100 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1790900 0.0000000 -3.9500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1790900 0.0000000 -3.9500000 PWCOND : 1m43.49s CPU 1m44.05s WALL init : 0.93s CPU 0.95s WALL ( 1 calls) poten : 0.00s CPU 0.00s WALL ( 1 calls) local : 1.78s CPU 1.79s WALL ( 1 calls) scatter_forw : 76.05s CPU 76.42s WALL ( 100 calls) compbs : 24.71s CPU 24.84s WALL ( 100 calls) compbs_2 : 22.04s CPU 22.15s WALL ( 100 calls) PWCOND/examples/example03/reference/COatAuwireU.cond.out0000644000077300007730000012045112341371504023520 0ustar giannozzgiannozz Program PWCOND v.5.0.2 (svn rev. 9398) starts on 24Oct2012 at 11: 7: 7 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 Serial version Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = LDA ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 2701 1789 577 33063 17971 3265 negative rho (up, down): 0.172E-04 0.000E+00 ===== INPUT FILE containing the left lead ===== GEOMETRY: lattice parameter (alat) = 15.0000 a.u. the volume = 1066.5000 (a.u.)^3 the cross section = 225.0000 (a.u.)^2 l of the unit cell = 0.3160 (alat) number of atoms/cell = 1 number of atomic types = 1 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 0.3160 ) Cartesian axes site n. atom positions (alat units) 1 Au tau( 1)=( 0.0000 0.0000 0.3160 ) nr1s = 48 nr2s = 48 nr3s = 15 nr1sx = 48 nr2sx = 48 nr3sx = 15 nr1 = 60 nr2 = 60 nr3 = 20 nr1x = 60 nr2x = 60 nr3x = 20 _______________________________ Radii of nonlocal spheres: type ibeta ang. mom. radius (alat units) Au 1 1 0.2254 Au 2 2 0.2254 Au 3 2 0.2254 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = LDA ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want file C.pz-rrkjus.UPF: wavefunction(s) 2S renormalized file O.pz-rrkjus.UPF: wavefunction(s) 2S renormalized G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 2701 1789 481 198643 107943 14943 negative rho (up, down): 0.349E-02 0.000E+00 ===== INPUT FILE containing the scat. region ===== GEOMETRY: lattice parameter (alat) = 15.0000 a.u. the volume = 6399.0000 (a.u.)^3 the cross section = 225.0000 (a.u.)^2 l of the unit cell = 1.8960 (alat) number of atoms/cell = 8 number of atomic types = 3 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 1.8960 ) Cartesian axes site n. atom positions (alat units) 1 C tau( 1)=( 0.2384 0.0000 0.9480 ) 2 O tau( 2)=( 0.3813 0.0000 0.9480 ) 3 Au tau( 3)=( 0.0000 0.0000 1.8960 ) 4 Au tau( 4)=( 0.0000 0.0000 0.3160 ) 5 Au tau( 5)=( 0.0000 0.0000 0.6320 ) 6 Au tau( 6)=( 0.0000 0.0000 0.9480 ) 7 Au tau( 7)=( 0.0000 0.0000 1.2640 ) 8 Au tau( 8)=( 0.0000 0.0000 1.5800 ) nr1s = 48 nr2s = 48 nr3s = 96 nr1sx = 48 nr2sx = 48 nr3sx = 96 nr1 = 60 nr2 = 60 nr3 = 120 nr1x = 60 nr2x = 60 nr3x = 120 _______________________________ Radii of nonlocal spheres: type ibeta ang. mom. radius (alat units) Au 1 1 0.2254 Au 2 2 0.2254 Au 3 2 0.2254 C 1 0 0.1078 C 2 0 0.1078 C 3 1 0.1078 C 4 1 0.1078 O 1 0 0.1067 O 2 0 0.1067 O 3 1 0.1067 O 4 1 0.1067 Simplified LDA+U calculation (l_max = 2) with parameters (eV): atomic species L U alpha J0 beta Au 2 3.0000 0.0000 0.0000 0.0000 ----- General information ----- --- T calc. with identical leads (ikind=1) --- nrx = 48 nry = 48 nz1 = 2 energy0 = 1.0E+00 denergy = 0.0E+00 nenergy = 16 ecut2d = 2.5E+01 ewind = 4.0E+00 epsproj = 1.0E-04 number of k_|| points= 1 cryst. coord. k( 1) = ( 0.0000000 0.0000000), wk = 1.0000000 ----- Information about left/right lead ----- nocros = 13 noins = 0 norb = 26 norbf = 107 nrz = 15 iorb type ibeta ang. mom. m position (alat) 1 1 1 1 1 taunew( 1)=( 0.0000 0.0000 0.0000) 2 1 1 1 2 taunew( 2)=( 0.0000 0.0000 0.0000) 3 1 1 1 3 taunew( 3)=( 0.0000 0.0000 0.0000) 4 1 2 2 1 taunew( 4)=( 0.0000 0.0000 0.0000) 5 1 2 2 2 taunew( 5)=( 0.0000 0.0000 0.0000) 6 1 2 2 3 taunew( 6)=( 0.0000 0.0000 0.0000) 7 1 2 2 4 taunew( 7)=( 0.0000 0.0000 0.0000) 8 1 2 2 5 taunew( 8)=( 0.0000 0.0000 0.0000) 9 1 3 2 1 taunew( 9)=( 0.0000 0.0000 0.0000) 10 1 3 2 2 taunew( 10)=( 0.0000 0.0000 0.0000) 11 1 3 2 3 taunew( 11)=( 0.0000 0.0000 0.0000) 12 1 3 2 4 taunew( 12)=( 0.0000 0.0000 0.0000) 13 1 3 2 5 taunew( 13)=( 0.0000 0.0000 0.0000) 14 1 1 1 1 taunew( 14)=( 0.0000 0.0000 0.3160) 15 1 1 1 2 taunew( 15)=( 0.0000 0.0000 0.3160) 16 1 1 1 3 taunew( 16)=( 0.0000 0.0000 0.3160) 17 1 2 2 1 taunew( 17)=( 0.0000 0.0000 0.3160) 18 1 2 2 2 taunew( 18)=( 0.0000 0.0000 0.3160) 19 1 2 2 3 taunew( 19)=( 0.0000 0.0000 0.3160) 20 1 2 2 4 taunew( 20)=( 0.0000 0.0000 0.3160) 21 1 2 2 5 taunew( 21)=( 0.0000 0.0000 0.3160) 22 1 3 2 1 taunew( 22)=( 0.0000 0.0000 0.3160) 23 1 3 2 2 taunew( 23)=( 0.0000 0.0000 0.3160) 24 1 3 2 3 taunew( 24)=( 0.0000 0.0000 0.3160) 25 1 3 2 4 taunew( 25)=( 0.0000 0.0000 0.3160) 26 1 3 2 5 taunew( 26)=( 0.0000 0.0000 0.3160) k slab z(k) z(k+1) crossing(iorb=1,norb) 1 0.0000 0.0211 0.0211 11111111111110000000000000 2 0.0211 0.0421 0.0211 11111111111110000000000000 3 0.0421 0.0632 0.0211 11111111111110000000000000 4 0.0632 0.0843 0.0211 11111111111110000000000000 5 0.0843 0.1053 0.0211 11111111111111111111111111 6 0.1053 0.1264 0.0211 11111111111111111111111111 7 0.1264 0.1475 0.0211 11111111111111111111111111 8 0.1475 0.1685 0.0211 11111111111111111111111111 9 0.1685 0.1896 0.0211 11111111111111111111111111 10 0.1896 0.2107 0.0211 11111111111111111111111111 11 0.2107 0.2317 0.0211 11111111111111111111111111 12 0.2317 0.2528 0.0211 00000000000001111111111111 13 0.2528 0.2739 0.0211 00000000000001111111111111 14 0.2739 0.2949 0.0211 00000000000001111111111111 15 0.2949 0.3160 0.0211 00000000000001111111111111 ----- Information about scattering region ----- noins = 81 norb = 107 norbf = 107 nrz = 96 iorb type ibeta ang. mom. m position (alat) 1 1 1 1 1 taunew( 1)=( 0.0000 0.0000 0.0000) 2 1 1 1 2 taunew( 2)=( 0.0000 0.0000 0.0000) 3 1 1 1 3 taunew( 3)=( 0.0000 0.0000 0.0000) 4 1 2 2 1 taunew( 4)=( 0.0000 0.0000 0.0000) 5 1 2 2 2 taunew( 5)=( 0.0000 0.0000 0.0000) 6 1 2 2 3 taunew( 6)=( 0.0000 0.0000 0.0000) 7 1 2 2 4 taunew( 7)=( 0.0000 0.0000 0.0000) 8 1 2 2 5 taunew( 8)=( 0.0000 0.0000 0.0000) 9 1 3 2 1 taunew( 9)=( 0.0000 0.0000 0.0000) 10 1 3 2 2 taunew( 10)=( 0.0000 0.0000 0.0000) 11 1 3 2 3 taunew( 11)=( 0.0000 0.0000 0.0000) 12 1 3 2 4 taunew( 12)=( 0.0000 0.0000 0.0000) 13 1 3 2 5 taunew( 13)=( 0.0000 0.0000 0.0000) 14 1 1 1 1 taunew( 14)=( 0.0000 0.0000 0.3160) 15 1 1 1 2 taunew( 15)=( 0.0000 0.0000 0.3160) 16 1 1 1 3 taunew( 16)=( 0.0000 0.0000 0.3160) 17 1 2 2 1 taunew( 17)=( 0.0000 0.0000 0.3160) 18 1 2 2 2 taunew( 18)=( 0.0000 0.0000 0.3160) 19 1 2 2 3 taunew( 19)=( 0.0000 0.0000 0.3160) 20 1 2 2 4 taunew( 20)=( 0.0000 0.0000 0.3160) 21 1 2 2 5 taunew( 21)=( 0.0000 0.0000 0.3160) 22 1 3 2 1 taunew( 22)=( 0.0000 0.0000 0.3160) 23 1 3 2 2 taunew( 23)=( 0.0000 0.0000 0.3160) 24 1 3 2 3 taunew( 24)=( 0.0000 0.0000 0.3160) 25 1 3 2 4 taunew( 25)=( 0.0000 0.0000 0.3160) 26 1 3 2 5 taunew( 26)=( 0.0000 0.0000 0.3160) 27 1 1 1 1 taunew( 27)=( 0.0000 0.0000 0.6320) 28 1 1 1 2 taunew( 28)=( 0.0000 0.0000 0.6320) 29 1 1 1 3 taunew( 29)=( 0.0000 0.0000 0.6320) 30 1 2 2 1 taunew( 30)=( 0.0000 0.0000 0.6320) 31 1 2 2 2 taunew( 31)=( 0.0000 0.0000 0.6320) 32 1 2 2 3 taunew( 32)=( 0.0000 0.0000 0.6320) 33 1 2 2 4 taunew( 33)=( 0.0000 0.0000 0.6320) 34 1 2 2 5 taunew( 34)=( 0.0000 0.0000 0.6320) 35 1 3 2 1 taunew( 35)=( 0.0000 0.0000 0.6320) 36 1 3 2 2 taunew( 36)=( 0.0000 0.0000 0.6320) 37 1 3 2 3 taunew( 37)=( 0.0000 0.0000 0.6320) 38 1 3 2 4 taunew( 38)=( 0.0000 0.0000 0.6320) 39 1 3 2 5 taunew( 39)=( 0.0000 0.0000 0.6320) 40 2 1 0 1 taunew( 40)=( 0.2384 0.0000 0.9480) 41 2 2 0 1 taunew( 41)=( 0.2384 0.0000 0.9480) 42 2 3 1 1 taunew( 42)=( 0.2384 0.0000 0.9480) 43 2 3 1 2 taunew( 43)=( 0.2384 0.0000 0.9480) 44 2 3 1 3 taunew( 44)=( 0.2384 0.0000 0.9480) 45 2 4 1 1 taunew( 45)=( 0.2384 0.0000 0.9480) 46 2 4 1 2 taunew( 46)=( 0.2384 0.0000 0.9480) 47 2 4 1 3 taunew( 47)=( 0.2384 0.0000 0.9480) 48 3 1 0 1 taunew( 48)=( 0.3813 0.0000 0.9480) 49 3 2 0 1 taunew( 49)=( 0.3813 0.0000 0.9480) 50 3 3 1 1 taunew( 50)=( 0.3813 0.0000 0.9480) 51 3 3 1 2 taunew( 51)=( 0.3813 0.0000 0.9480) 52 3 3 1 3 taunew( 52)=( 0.3813 0.0000 0.9480) 53 3 4 1 1 taunew( 53)=( 0.3813 0.0000 0.9480) 54 3 4 1 2 taunew( 54)=( 0.3813 0.0000 0.9480) 55 3 4 1 3 taunew( 55)=( 0.3813 0.0000 0.9480) 56 1 1 1 1 taunew( 56)=( 0.0000 0.0000 0.9480) 57 1 1 1 2 taunew( 57)=( 0.0000 0.0000 0.9480) 58 1 1 1 3 taunew( 58)=( 0.0000 0.0000 0.9480) 59 1 2 2 1 taunew( 59)=( 0.0000 0.0000 0.9480) 60 1 2 2 2 taunew( 60)=( 0.0000 0.0000 0.9480) 61 1 2 2 3 taunew( 61)=( 0.0000 0.0000 0.9480) 62 1 2 2 4 taunew( 62)=( 0.0000 0.0000 0.9480) 63 1 2 2 5 taunew( 63)=( 0.0000 0.0000 0.9480) 64 1 3 2 1 taunew( 64)=( 0.0000 0.0000 0.9480) 65 1 3 2 2 taunew( 65)=( 0.0000 0.0000 0.9480) 66 1 3 2 3 taunew( 66)=( 0.0000 0.0000 0.9480) 67 1 3 2 4 taunew( 67)=( 0.0000 0.0000 0.9480) 68 1 3 2 5 taunew( 68)=( 0.0000 0.0000 0.9480) 69 1 1 1 1 taunew( 69)=( 0.0000 0.0000 1.2640) 70 1 1 1 2 taunew( 70)=( 0.0000 0.0000 1.2640) 71 1 1 1 3 taunew( 71)=( 0.0000 0.0000 1.2640) 72 1 2 2 1 taunew( 72)=( 0.0000 0.0000 1.2640) 73 1 2 2 2 taunew( 73)=( 0.0000 0.0000 1.2640) 74 1 2 2 3 taunew( 74)=( 0.0000 0.0000 1.2640) 75 1 2 2 4 taunew( 75)=( 0.0000 0.0000 1.2640) 76 1 2 2 5 taunew( 76)=( 0.0000 0.0000 1.2640) 77 1 3 2 1 taunew( 77)=( 0.0000 0.0000 1.2640) 78 1 3 2 2 taunew( 78)=( 0.0000 0.0000 1.2640) 79 1 3 2 3 taunew( 79)=( 0.0000 0.0000 1.2640) 80 1 3 2 4 taunew( 80)=( 0.0000 0.0000 1.2640) 81 1 3 2 5 taunew( 81)=( 0.0000 0.0000 1.2640) 82 1 1 1 1 taunew( 82)=( 0.0000 0.0000 1.5800) 83 1 1 1 2 taunew( 83)=( 0.0000 0.0000 1.5800) 84 1 1 1 3 taunew( 84)=( 0.0000 0.0000 1.5800) 85 1 2 2 1 taunew( 85)=( 0.0000 0.0000 1.5800) 86 1 2 2 2 taunew( 86)=( 0.0000 0.0000 1.5800) 87 1 2 2 3 taunew( 87)=( 0.0000 0.0000 1.5800) 88 1 2 2 4 taunew( 88)=( 0.0000 0.0000 1.5800) 89 1 2 2 5 taunew( 89)=( 0.0000 0.0000 1.5800) 90 1 3 2 1 taunew( 90)=( 0.0000 0.0000 1.5800) 91 1 3 2 2 taunew( 91)=( 0.0000 0.0000 1.5800) 92 1 3 2 3 taunew( 92)=( 0.0000 0.0000 1.5800) 93 1 3 2 4 taunew( 93)=( 0.0000 0.0000 1.5800) 94 1 3 2 5 taunew( 94)=( 0.0000 0.0000 1.5800) 95 1 1 1 1 taunew( 95)=( 0.0000 0.0000 1.8960) 96 1 1 1 2 taunew( 96)=( 0.0000 0.0000 1.8960) 97 1 1 1 3 taunew( 97)=( 0.0000 0.0000 1.8960) 98 1 2 2 1 taunew( 98)=( 0.0000 0.0000 1.8960) 99 1 2 2 2 taunew( 99)=( 0.0000 0.0000 1.8960) 100 1 2 2 3 taunew( 100)=( 0.0000 0.0000 1.8960) 101 1 2 2 4 taunew( 101)=( 0.0000 0.0000 1.8960) 102 1 2 2 5 taunew( 102)=( 0.0000 0.0000 1.8960) 103 1 3 2 1 taunew( 103)=( 0.0000 0.0000 1.8960) 104 1 3 2 2 taunew( 104)=( 0.0000 0.0000 1.8960) 105 1 3 2 3 taunew( 105)=( 0.0000 0.0000 1.8960) 106 1 3 2 4 taunew( 106)=( 0.0000 0.0000 1.8960) 107 1 3 2 5 taunew( 107)=( 0.0000 0.0000 1.8960) ngper, shell number = 437 58 ngper, n2d = 437 162 --- E-Ef = 1.0000000 k = 0.0000000 0.0000000 --- ie = 1 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3275438 0.0000000 1.0000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3275438 0.0000000 1.0000000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 0.57603 0.42397 Total T_j, R_j = 0.57603 0.42397 E-Ef(ev), T(x2 spins) = 1.0000000 1.1520655 Eigenchannel decomposition: # 1 1.00000 0.57603 1.00000 --- E-Ef = 0.7000000 k = 0.0000000 0.0000000 --- ie = 2 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3114925 0.0000000 0.7000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3114925 0.0000000 0.7000000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 0.50553 0.49447 Total T_j, R_j = 0.50553 0.49447 E-Ef(ev), T(x2 spins) = 0.7000000 1.0110514 Eigenchannel decomposition: # 1 0.70000 0.50553 1.00000 --- E-Ef = 0.5000000 k = 0.0000000 0.0000000 --- ie = 3 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2992815 0.0000000 0.5000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2992815 0.0000000 0.5000000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 0.37844 0.62156 Total T_j, R_j = 0.37844 0.62156 E-Ef(ev), T(x2 spins) = 0.5000000 0.7568842 Eigenchannel decomposition: # 1 0.50000 0.37844 1.00000 --- E-Ef = 0.3000000 k = 0.0000000 0.0000000 --- ie = 4 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2853978 0.0000000 0.3000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2853978 0.0000000 0.3000000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 0.16884 0.83116 Total T_j, R_j = 0.16884 0.83116 E-Ef(ev), T(x2 spins) = 0.3000000 0.3376881 Eigenchannel decomposition: # 1 0.30000 0.16884 1.00000 --- E-Ef = 0.2000000 k = 0.0000000 0.0000000 --- ie = 5 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2776670 0.0000000 0.2000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2776670 0.0000000 0.2000000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 0.05699 0.94301 Total T_j, R_j = 0.05699 0.94301 E-Ef(ev), T(x2 spins) = 0.2000000 0.1139844 Eigenchannel decomposition: # 1 0.20000 0.05699 1.00000 --- E-Ef = 0.1500000 k = 0.0000000 0.0000000 --- ie = 6 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2735713 0.0000000 0.1500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2735713 0.0000000 0.1500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 0.01708 0.98292 Total T_j, R_j = 0.01708 0.98292 E-Ef(ev), T(x2 spins) = 0.1500000 0.0341683 Eigenchannel decomposition: # 1 0.15000 0.01708 1.00000 --- E-Ef = 0.1000000 k = 0.0000000 0.0000000 --- ie = 7 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2693082 0.0000000 0.1000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2693082 0.0000000 0.1000000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 0.00008 0.99992 Total T_j, R_j = 0.00008 0.99992 E-Ef(ev), T(x2 spins) = 0.1000000 0.0001699 Eigenchannel decomposition: # 1 0.10000 0.00008 1.00000 --- E-Ef = 0.0500000 k = 0.0000000 0.0000000 --- ie = 8 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2648667 0.0000000 0.0500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2648667 0.0000000 0.0500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 0.01486 0.98514 Total T_j, R_j = 0.01486 0.98514 E-Ef(ev), T(x2 spins) = 0.0500000 0.0297152 Eigenchannel decomposition: # 1 0.05000 0.01486 1.00000 --- E-Ef = 0.0000000 k = 0.0000000 0.0000000 --- ie = 9 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2602354 0.0000000 0.0000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2602354 0.0000000 0.0000000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 0.06564 0.93436 Total T_j, R_j = 0.06564 0.93436 E-Ef(ev), T(x2 spins) = 0.0000000 0.1312750 Eigenchannel decomposition: # 1 0.00000 0.06564 1.00000 --- E-Ef = -0.2000000 k = 0.0000000 0.0000000 --- ie = 10 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2395662 0.0000000 -0.2000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2395662 0.0000000 -0.2000000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 0.47470 0.52530 Total T_j, R_j = 0.47470 0.52530 E-Ef(ev), T(x2 spins) = -0.2000000 0.9494067 Eigenchannel decomposition: # 1 -0.20000 0.47470 1.00000 --- E-Ef = -0.3000000 k = 0.0000000 0.0000000 --- ie = 11 ik = 1 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.0313265 0.0000000 -0.3000000 -0.0313437 0.0000000 -0.3000000 0.2277558 0.0000000 -0.3000000 0.4451581 0.0000000 -0.3000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.0313265 0.0000000 -0.3000000 0.0313437 0.0000000 -0.3000000 -0.2277558 0.0000000 -0.3000000 -0.4451581 0.0000000 -0.3000000 to transmit 2 3 0.0003094 2 4 0.0003972 3 2 0.0003094 3 3 1.0005691 3 4 0.0015960 4 2 0.0003972 4 3 0.0015960 4 4 0.9993650 Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 0.00204 0.99776 1 --> 2 0.00000 0.00019 1 --> 3 0.00000 0.00000 1 --> 4 0.00000 0.00000 Total T_j, R_j = 0.00205 0.99795 2 --> 1 0.00000 0.00019 2 --> 2 0.00575 0.93344 2 --> 3 0.03164 0.02551 2 --> 4 0.00176 0.00177 Total T_j, R_j = 0.03916 0.96091 3 --> 1 0.00000 0.00000 3 --> 2 0.03163 0.02544 3 --> 3 0.53156 0.29895 3 --> 4 0.02018 0.09281 Total T_j, R_j = 0.58337 0.41720 4 --> 1 0.00000 0.00000 4 --> 2 0.00174 0.00174 4 --> 3 0.01997 0.09180 4 --> 4 0.00039 0.88373 Total T_j, R_j = 0.02210 0.97726 E-Ef(ev), T(x2 spins) = -0.3000000 1.2933599 Eigenchannel decomposition: # 1 -0.30000 0.00008 0.00000 0.01453 0.03290 0.95257 # 2 -0.30000 0.00204 0.99990 0.00010 0.00000 0.00000 # 3 -0.30000 0.00993 0.00010 0.93834 0.04863 0.01293 # 4 -0.30000 0.63462 0.00000 0.04702 0.91847 0.03450 --- E-Ef = -0.5000000 k = 0.0000000 0.0000000 --- ie = 12 ik = 1 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.0712366 0.0000000 -0.5000000 -0.0712366 0.0000000 -0.5000000 0.2005122 0.0000000 -0.5000000 0.4031293 0.0000000 -0.5000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.0712366 0.0000000 -0.5000000 0.0712366 0.0000000 -0.5000000 -0.2005122 0.0000000 -0.5000000 -0.4031293 0.0000000 -0.5000000 to transmit 2 2 1.0001259 2 3 0.0004632 2 4 0.0007129 3 2 0.0004632 3 3 1.0004420 3 4 0.0010993 4 2 0.0007129 4 3 0.0010993 4 4 0.9994354 Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 0.01382 0.02231 1 --> 2 0.00001 0.96368 1 --> 3 0.00009 0.00007 1 --> 4 0.00001 0.00001 Total T_j, R_j = 0.01393 0.98607 2 --> 1 0.00001 0.87053 2 --> 2 0.02645 0.02146 2 --> 3 0.04069 0.03132 2 --> 4 0.00483 0.00484 Total T_j, R_j = 0.07198 0.92815 3 --> 1 0.00009 0.03091 3 --> 2 0.04069 0.00035 3 --> 3 0.55964 0.18768 3 --> 4 0.03849 0.14259 Total T_j, R_j = 0.63891 0.36153 4 --> 1 0.00001 0.00471 4 --> 2 0.00479 0.00005 4 --> 3 0.03828 0.14179 4 --> 4 0.00077 0.80901 Total T_j, R_j = 0.04386 0.95557 E-Ef(ev), T(x2 spins) = -0.5000000 1.5373530 Eigenchannel decomposition: # 1 -0.50000 0.00065 0.00003 0.01382 0.05891 0.92723 # 2 -0.50000 0.01380 0.99779 0.00221 0.00000 0.00000 # 3 -0.50000 0.03740 0.00207 0.93224 0.05259 0.01310 # 4 -0.50000 0.71683 0.00011 0.05172 0.88850 0.05967 --- E-Ef = -0.7000000 k = 0.0000000 0.0000000 --- ie = 13 ik = 1 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.0979365 0.0000000 -0.7000000 -0.0979365 0.0000000 -0.7000000 0.1669784 0.0000000 -0.7000000 0.3762760 0.0000000 -0.7000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.0979365 0.0000000 -0.7000000 0.0979365 0.0000000 -0.7000000 -0.1669784 0.0000000 -0.7000000 -0.3762760 0.0000000 -0.7000000 to transmit 2 2 1.0001124 2 3 0.0005062 2 4 0.0008107 3 2 0.0005062 3 4 0.0004350 4 2 0.0008107 4 3 0.0004350 4 4 0.9998756 Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 0.03521 0.11196 1 --> 2 0.00002 0.85240 1 --> 3 0.00020 0.00015 1 --> 4 0.00003 0.00003 Total T_j, R_j = 0.03546 0.96454 2 --> 1 0.00002 0.76884 2 --> 2 0.05049 0.10560 2 --> 3 0.03642 0.02759 2 --> 4 0.00550 0.00566 Total T_j, R_j = 0.09243 0.90769 3 --> 1 0.00020 0.02553 3 --> 2 0.03645 0.00208 3 --> 3 0.53159 0.20074 3 --> 4 0.04302 0.16041 Total T_j, R_j = 0.61125 0.38876 4 --> 1 0.00003 0.00517 4 --> 2 0.00547 0.00042 4 --> 3 0.04304 0.16028 4 --> 4 0.00008 0.78540 Total T_j, R_j = 0.04862 0.95126 E-Ef(ev), T(x2 spins) = -0.7000000 1.5755035 Eigenchannel decomposition: # 1 -0.70000 0.00295 0.00008 0.01431 0.06366 0.92196 # 2 -0.70000 0.03515 0.99464 0.00536 0.00000 0.00000 # 3 -0.70000 0.06566 0.00504 0.93533 0.04753 0.01210 # 4 -0.70000 0.68399 0.00024 0.04500 0.88882 0.06594 --- E-Ef = -0.8000000 k = 0.0000000 0.0000000 --- ie = 14 ik = 1 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1096334 0.0000000 -0.8000000 -0.1096334 0.0000000 -0.8000000 0.1468142 0.0000000 -0.8000000 0.3654606 0.0000000 -0.8000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1096334 0.0000000 -0.8000000 0.1096334 0.0000000 -0.8000000 -0.1468142 0.0000000 -0.8000000 -0.3654606 0.0000000 -0.8000000 to transmit 2 3 0.0004923 2 4 0.0007797 3 2 0.0004923 3 3 0.9998496 3 4 0.0002284 4 2 0.0007797 4 3 0.0002284 Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 0.05159 0.17153 1 --> 2 0.00002 0.77645 1 --> 3 0.00019 0.00015 1 --> 4 0.00003 0.00003 Total T_j, R_j = 0.05184 0.94816 2 --> 1 0.00002 0.70196 2 --> 2 0.06545 0.16087 2 --> 3 0.03446 0.02680 2 --> 4 0.00510 0.00542 Total T_j, R_j = 0.10504 0.89506 3 --> 1 0.00019 0.02336 3 --> 2 0.03451 0.00347 3 --> 3 0.49375 0.23876 3 --> 4 0.04350 0.16231 Total T_j, R_j = 0.57195 0.42790 4 --> 1 0.00003 0.00467 4 --> 2 0.00508 0.00069 4 --> 3 0.04359 0.16245 4 --> 4 0.00136 0.78219 Total T_j, R_j = 0.05006 0.95000 E-Ef(ev), T(x2 spins) = -0.8000000 1.5577721 Eigenchannel decomposition: # 1 -0.80000 0.00588 0.00008 0.01454 0.06405 0.92133 # 2 -0.80000 0.05154 0.99438 0.00562 0.00000 0.00000 # 3 -0.80000 0.08278 0.00529 0.93749 0.04715 0.01007 # 4 -0.80000 0.63869 0.00024 0.04236 0.88880 0.06860 --- E-Ef = -0.9000000 k = 0.0000000 0.0000000 --- ie = 15 ik = 1 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1206939 0.0000000 -0.9000000 -0.1206939 0.0000000 -0.9000000 0.1231209 0.0000000 -0.9000000 0.3558094 0.0000000 -0.9000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1206939 0.0000000 -0.9000000 0.1206939 0.0000000 -0.9000000 -0.1231209 0.0000000 -0.9000000 -0.3558094 0.0000000 -0.9000000 to transmit 2 3 0.0004398 2 4 0.0006739 3 2 0.0004398 3 3 0.9998437 3 4 0.0002583 4 2 0.0006739 4 3 0.0002583 Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 0.07324 0.20798 1 --> 2 0.00002 0.71848 1 --> 3 0.00013 0.00011 1 --> 4 0.00002 0.00002 Total T_j, R_j = 0.07341 0.92659 2 --> 1 0.00002 0.65296 2 --> 2 0.08283 0.19418 2 --> 3 0.03320 0.02743 2 --> 4 0.00454 0.00492 Total T_j, R_j = 0.12058 0.87949 3 --> 1 0.00013 0.02259 3 --> 2 0.03324 0.00484 3 --> 3 0.43497 0.29183 3 --> 4 0.05040 0.16183 Total T_j, R_j = 0.51875 0.48110 4 --> 1 0.00002 0.00401 4 --> 2 0.00453 0.00086 4 --> 3 0.05044 0.16205 4 --> 4 0.00887 0.76930 Total T_j, R_j = 0.06386 0.93623 E-Ef(ev), T(x2 spins) = -0.9000000 1.5531855 Eigenchannel decomposition: # 1 -0.90000 0.01086 0.00006 0.01521 0.08200 0.90273 # 2 -0.90000 0.07322 0.99608 0.00392 0.00000 0.00000 # 3 -0.90000 0.10241 0.00370 0.94053 0.04892 0.00685 # 4 -0.90000 0.59010 0.00016 0.04034 0.86908 0.09042 --- E-Ef = -1.0000000 k = 0.0000000 0.0000000 --- ie = 16 ik = 1 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.0933968 0.0000000 -1.0000000 -0.1313004 0.0000000 -1.0000000 -0.1313004 0.0000000 -1.0000000 0.3470676 0.0000000 -1.0000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.0933968 0.0000000 -1.0000000 0.1313004 0.0000000 -1.0000000 0.1313004 0.0000000 -1.0000000 -0.3470676 0.0000000 -1.0000000 to transmit 1 3 0.0003350 1 4 0.0002272 3 1 0.0003350 3 4 0.0004713 4 1 0.0002272 4 3 0.0004713 4 4 0.9998694 Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 0.34801 0.35392 1 --> 2 0.00006 0.02248 1 --> 3 0.03281 0.00720 1 --> 4 0.07295 0.16265 Total T_j, R_j = 0.45384 0.54625 2 --> 1 0.00006 0.00006 2 --> 2 0.10145 0.25102 2 --> 3 0.00001 0.64738 2 --> 4 0.00001 0.00001 Total T_j, R_j = 0.10153 0.89847 3 --> 1 0.03277 0.02971 3 --> 2 0.00001 0.59244 3 --> 3 0.10197 0.23351 3 --> 4 0.00485 0.00479 Total T_j, R_j = 0.13960 0.86045 4 --> 1 0.07273 0.16266 4 --> 2 0.00001 0.00361 4 --> 3 0.00484 0.00116 4 --> 4 0.03568 0.71919 Total T_j, R_j = 0.11326 0.88661 E-Ef(ev), T(x2 spins) = -1.0000000 1.6164438 Eigenchannel decomposition: # 1 -1.00000 0.01691 0.16083 0.00003 0.01704 0.82209 # 2 -1.00000 0.10145 0.00000 0.99804 0.00196 0.00000 # 3 -1.00000 0.12414 0.05347 0.00185 0.94176 0.00291 # 4 -1.00000 0.56571 0.78570 0.00008 0.03923 0.17499 T_tot 1.00000 0.23041E+01 T_tot 0.70000 0.20221E+01 T_tot 0.50000 0.15138E+01 T_tot 0.30000 0.67538E+00 T_tot 0.20000 0.22797E+00 T_tot 0.15000 0.68337E-01 T_tot 0.10000 0.33989E-03 T_tot 0.05000 0.59430E-01 T_tot 0.00000 0.26255E+00 T_tot -0.20000 0.18988E+01 T_tot -0.30000 0.25867E+01 T_tot -0.50000 0.30747E+01 T_tot -0.70000 0.31510E+01 T_tot -0.80000 0.31155E+01 T_tot -0.90000 0.31064E+01 T_tot -1.00000 0.32329E+01 PWCOND : 3m31.42s CPU 3m32.20s WALL init : 4.31s CPU 4.39s WALL ( 1 calls) poten : 0.04s CPU 0.04s WALL ( 2 calls) local : 14.97s CPU 15.03s WALL ( 1 calls) scatter_forw : 180.88s CPU 181.47s WALL ( 32 calls) compbs : 9.39s CPU 9.43s WALL ( 16 calls) compbs_2 : 7.38s CPU 7.41s WALL ( 16 calls) PWCOND/examples/example03/reference/Auwire1U.scf.out0000644000077300007730000003551412341371504022667 0ustar giannozzgiannozz Program PWSCF v.5.0.2 (svn rev. 9398) starts on 24Oct2012 at 11: 5:10 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 Serial version 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 G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 2701 1789 577 33063 17971 3265 bravais-lattice index = 6 lattice parameter (alat) = 15.0000 a.u. unit-cell volume = 1066.5000 (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 = 25.0000 Ry charge density cutoff = 150.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.6000 number of iterations used = 8 plain mixing Exchange-correlation = LDA ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 15.000000 celldm(2)= 0.000000 celldm(3)= 0.316000 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 0.316000 ) 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 3.164557 ) PseudoPot. # 1 for Au read from file: /home/sclauzero/Codes/espresso/SVN/serial/pseudo/Au.pz-rrkjus_aewfc.UPF MD5 check sum: a6a73ca633fd0b71782ee3cea1e65e2b Pseudo is Ultrasoft, Zval = 11.0 Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution) Using radial grid of 1279 points, 3 beta functions with: l(1) = 1 l(2) = 2 l(3) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Au 11.00 196.96600 Au( 1.00) Simplified LDA+U calculation (l_max = 2) with parameters (eV): atomic species L U alpha J0 beta Au 2 3.0000 0.0000 0.0000 0.0000 16 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Au tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 12 Methfessel-Paxton smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.0659283), wk = 0.1666667 k( 2) = ( 0.2500000 0.2500000 0.1977848), wk = 0.1666667 k( 3) = ( 0.2500000 0.2500000 0.3296414), wk = 0.1666667 k( 4) = ( 0.2500000 0.2500000 0.4614979), wk = 0.1666667 k( 5) = ( 0.2500000 0.2500000 0.5933544), wk = 0.1666667 k( 6) = ( 0.2500000 0.2500000 0.7252110), wk = 0.1666667 k( 7) = ( 0.2500000 0.2500000 0.8570675), wk = 0.1666667 k( 8) = ( 0.2500000 0.2500000 0.9889241), wk = 0.1666667 k( 9) = ( 0.2500000 0.2500000 1.1207806), wk = 0.1666667 k( 10) = ( 0.2500000 0.2500000 1.2526371), wk = 0.1666667 k( 11) = ( 0.2500000 0.2500000 1.3844937), wk = 0.1666667 k( 12) = ( 0.2500000 0.2500000 1.5163502), wk = 0.1666667 Dense grid: 33063 G-vectors FFT dimensions: ( 60, 60, 20) Smooth grid: 17971 G-vectors FFT dimensions: ( 48, 48, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.35 Mb ( 2268, 10) NL pseudopotentials 0.45 Mb ( 2268, 13) Each V/rho on FFT grid 1.10 Mb ( 72000) Each G-vector array 0.25 Mb ( 33063) G-vector shells 0.02 Mb ( 1971) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.38 Mb ( 2268, 40) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.00 Mb ( 13, 10) Arrays for rho mixing 8.79 Mb ( 72000, 8) Initial potential from superposition of free atoms starting charge 10.99992, renormalised to 11.00000 negative rho (up, down): 0.809E-05 0.000E+00 Number of +U iterations with fixed ns = 0 Starting occupations: --- enter write_ns --- LDA+U parameters: U( 1) = 3.00000000 alpha( 1) = 0.00000000 atom 1 Tr[ns(na)] = 10.00000 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 N of occupied +U levels = 10.0000000 --- exit write_ns --- Beta functions used for LDA+U Projector Starting wfc are 9 randomized atomic wfcs total cpu time spent up to now is 1.0 secs per-process dynamical memory: 19.5 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.8 --- enter write_ns --- LDA+U parameters: U( 1) = 3.00000000 alpha( 1) = 0.00000000 atom 1 Tr[ns(na)] = 8.90142 eigenvalues: 0.867 0.894 0.894 0.897 0.897 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 0.377 0.623 0.000 0.000 0.000 0.623 0.377 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.867 0.000 0.000 0.000 0.000 0.000 0.894 0.000 0.000 0.000 0.000 0.000 0.894 0.000 0.000 0.000 0.000 0.000 0.897 0.000 0.000 0.000 0.000 0.000 0.897 N of occupied +U levels = 8.9014245 --- exit write_ns --- Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.17E-04, avg # of iterations = 5.4 negative rho (up, down): 0.112E-04 0.000E+00 total cpu time spent up to now is 2.6 secs total energy = -66.53108133 Ry Harris-Foulkes estimate = -66.52485723 Ry estimated scf accuracy < 0.01382920 Ry iteration # 2 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 1.26E-04, avg # of iterations = 2.0 negative rho (up, down): 0.151E-04 0.000E+00 total cpu time spent up to now is 3.3 secs total energy = -66.53554251 Ry Harris-Foulkes estimate = -66.53615830 Ry estimated scf accuracy < 0.00160561 Ry iteration # 3 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 1.46E-05, avg # of iterations = 2.5 negative rho (up, down): 0.163E-04 0.000E+00 total cpu time spent up to now is 4.0 secs total energy = -66.53590499 Ry Harris-Foulkes estimate = -66.53586415 Ry estimated scf accuracy < 0.00016704 Ry iteration # 4 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 1.52E-06, avg # of iterations = 3.2 negative rho (up, down): 0.169E-04 0.000E+00 total cpu time spent up to now is 4.7 secs total energy = -66.53593209 Ry Harris-Foulkes estimate = -66.53592308 Ry estimated scf accuracy < 0.00001161 Ry iteration # 5 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 1.06E-07, avg # of iterations = 1.0 negative rho (up, down): 0.170E-04 0.000E+00 total cpu time spent up to now is 5.4 secs total energy = -66.53593322 Ry Harris-Foulkes estimate = -66.53593297 Ry estimated scf accuracy < 0.00000053 Ry iteration # 6 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 4.83E-09, avg # of iterations = 1.8 negative rho (up, down): 0.171E-04 0.000E+00 total cpu time spent up to now is 6.0 secs total energy = -66.53593327 Ry Harris-Foulkes estimate = -66.53593327 Ry estimated scf accuracy < 0.00000005 Ry iteration # 7 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 4.91E-10, avg # of iterations = 1.8 negative rho (up, down): 0.172E-04 0.000E+00 total cpu time spent up to now is 6.7 secs End of self-consistent calculation --- enter write_ns --- LDA+U parameters: U( 1) = 3.00000000 alpha( 1) = 0.00000000 atom 1 Tr[ns(na)] = 8.71516 eigenvalues: 0.847 0.874 0.874 0.882 0.882 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 0.428 0.572 0.000 0.000 0.000 0.572 0.428 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 0.000 occupations: 0.847 0.000 0.000 0.000 0.000 0.000 0.874 0.000 0.000 0.000 0.000 0.000 0.874 0.000 0.000 0.000 0.000 0.000 0.882 0.000 0.000 0.000 0.000 0.000 0.882 N of occupied +U levels = 8.7151635 --- exit write_ns --- k = 0.2500 0.2500 0.0659 ( 2253 PWs) bands (ev): -10.1731 -6.5261 -6.5258 -5.6320 -4.8999 -4.8995 -0.2740 -0.2547 2.4212 3.2954 k = 0.2500 0.2500 0.1978 ( 2252 PWs) bands (ev): -9.9923 -6.5055 -6.5053 -5.5779 -5.0682 -5.0681 -0.1151 -0.0939 2.5125 3.3761 k = 0.2500 0.2500 0.3296 ( 2255 PWs) bands (ev): -9.6359 -6.4658 -6.4654 -5.4693 -5.3684 -5.3682 0.1748 0.1996 2.6935 3.5353 k = 0.2500 0.2500 0.4615 ( 2250 PWs) bands (ev): -9.1153 -6.4086 -6.4084 -5.7501 -5.7499 -5.3050 0.5619 0.5917 2.9612 3.7751 k = 0.2500 0.2500 0.5934 ( 2248 PWs) bands (ev): -8.4508 -6.3380 -6.3377 -6.1688 -6.1685 -5.0801 1.0225 1.0582 3.3122 4.0953 k = 0.2500 0.2500 0.7252 ( 2231 PWs) bands (ev): -7.6777 -6.5894 -6.5893 -6.2580 -6.2577 -4.7795 1.5444 1.5864 3.7432 4.4958 k = 0.2500 0.2500 0.8571 ( 2241 PWs) bands (ev): -6.9873 -6.9873 -6.8634 -6.1742 -6.1741 -4.3647 2.1232 2.1708 4.2515 4.9770 k = 0.2500 0.2500 0.9889 ( 2248 PWs) bands (ev): -7.3433 -7.3432 -6.1158 -6.0922 -6.0921 -3.7586 2.7572 2.8090 4.8348 5.5395 k = 0.2500 0.2500 1.1208 ( 2258 PWs) bands (ev): -7.6429 -7.6429 -6.0177 -6.0175 -5.5462 -2.8908 3.4435 3.4972 5.4900 6.1839 k = 0.2500 0.2500 1.2526 ( 2258 PWs) bands (ev): -7.8760 -7.8759 -5.9560 -5.9559 -5.1706 -1.7945 4.1720 4.2237 5.6415 6.2118 k = 0.2500 0.2500 1.3845 ( 2259 PWs) bands (ev): -8.0354 -8.0353 -5.9119 -5.9117 -4.9452 -0.5888 4.2594 4.9106 4.9502 6.9455 k = 0.2500 0.2500 1.5164 ( 2268 PWs) bands (ev): -8.1164 -8.1163 -5.8892 -5.8888 -4.8384 0.4779 3.1222 5.5050 5.5265 7.3513 the Fermi energy is -4.4825 ev ! total energy = -66.53593328 Ry Harris-Foulkes estimate = -66.53593328 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -93.62951693 Ry hartree contribution = 51.28767986 Ry xc contribution = -10.30536688 Ry ewald contribution = -14.01207428 Ry Hubbard energy = 0.12326844 Ry smearing contrib. (-TS) = 0.00007651 Ry convergence has been achieved in 7 iterations Writing output data file AuwireU.save init_run : 0.88s CPU 0.89s WALL ( 1 calls) electrons : 5.42s CPU 5.63s WALL ( 1 calls) Called by init_run: wfcinit : 0.17s CPU 0.17s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 3.69s CPU 3.74s WALL ( 8 calls) sum_band : 1.23s CPU 1.28s WALL ( 8 calls) v_of_rho : 0.05s CPU 0.06s WALL ( 8 calls) newd : 0.42s CPU 0.46s WALL ( 8 calls) mix_rho : 0.04s CPU 0.04s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.16s WALL ( 300 calls) cegterg : 3.49s CPU 3.52s WALL ( 96 calls) Called by *egterg: h_psi : 3.01s CPU 3.04s WALL ( 389 calls) s_psi : 0.08s CPU 0.08s WALL ( 389 calls) g_psi : 0.07s CPU 0.07s WALL ( 281 calls) cdiaghg : 0.07s CPU 0.07s WALL ( 365 calls) Called by h_psi: add_vuspsi : 0.08s CPU 0.08s WALL ( 389 calls) General routines calbec : 0.12s CPU 0.12s WALL ( 581 calls) fft : 0.11s CPU 0.11s WALL ( 71 calls) ffts : 0.02s CPU 0.02s WALL ( 16 calls) fftw : 3.00s CPU 3.04s WALL ( 5928 calls) interpolate : 0.05s CPU 0.05s WALL ( 16 calls) davcio : 0.00s CPU 0.03s WALL ( 396 calls) Hubbard U routines new_ns : 0.08s CPU 0.08s WALL ( 8 calls) PWSCF : 6.47s CPU 6.73s WALL This run was terminated on: 11: 5:17 24Oct2012 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PWCOND/examples/example03/reference/trans.AuwireCO0000644000077300007730000000075212341371504022445 0ustar giannozzgiannozz# E-Ef, T 1.00000 0.23833E+01 0.70000 0.19151E+01 0.50000 0.10441E+01 0.30000 0.22410E-03 0.20000 0.10739E+01 0.15000 0.38344E+01 0.10000 0.46384E+01 0.05000 0.51289E+01 0.00000 0.54698E+01 -0.20000 0.50276E+01 -0.30000 0.50398E+01 -0.50000 0.52519E+01 -0.70000 0.60042E+01 -0.80000 0.65101E+01 -0.90000 0.71395E+01 -1.00000 0.76452E+01 PWCOND/examples/example03/reference/bandsU.Auwire.co_im0000644000077300007730000000003512341371504023367 0ustar giannozzgiannozz# Im(k), E-Ef # k-point 1 PWCOND/examples/example03/reference/bands.Auwire.re0000644000077300007730000002706712341371504022600 0ustar giannozzgiannozz# Re(k), E-Ef # k-point 1 0.3432 1.0000 -0.3432 1.0000 0.3409 0.9500 -0.3409 0.9500 0.3386 0.9000 -0.3386 0.9000 0.3362 0.8500 -0.3362 0.8500 0.3338 0.8000 -0.3338 0.8000 0.3313 0.7500 -0.3313 0.7500 0.3287 0.7000 -0.3287 0.7000 0.3261 0.6500 -0.3261 0.6500 0.3233 0.6000 -0.3233 0.6000 0.3206 0.5500 -0.3206 0.5500 0.3177 0.5000 -0.3177 0.5000 0.3147 0.4500 -0.3147 0.4500 0.3116 0.4000 -0.3116 0.4000 0.3084 0.3500 -0.3084 0.3500 0.3051 0.3000 -0.3051 0.3000 0.3016 0.2500 -0.3016 0.2500 0.2980 0.2000 -0.2980 0.2000 0.2942 0.1500 -0.2942 0.1500 0.2902 0.1000 -0.2902 0.1000 -0.0284 0.0500 0.0284 0.0500 -0.0284 0.0500 0.0284 0.0500 0.2861 0.0500 -0.2861 0.0500 -0.0419 0.0000 0.0419 0.0000 -0.0419 0.0000 0.0419 0.0000 0.2817 0.0000 -0.2817 0.0000 -0.0522 -0.0500 0.0522 -0.0500 -0.0522 -0.0500 0.0522 -0.0500 0.2771 -0.0500 -0.2771 -0.0500 -0.0610 -0.1000 0.0610 -0.1000 -0.0610 -0.1000 0.0610 -0.1000 0.2723 -0.1000 -0.2723 -0.1000 0.4679 -0.1000 -0.4679 -0.1000 -0.0689 -0.1500 0.0689 -0.1500 -0.0689 -0.1500 0.0689 -0.1500 0.2672 -0.1500 -0.2672 -0.1500 0.4466 -0.1500 -0.4466 -0.1500 -0.0762 -0.2000 0.0762 -0.2000 -0.0762 -0.2000 0.0762 -0.2000 0.2619 -0.2000 -0.2619 -0.2000 0.4318 -0.2000 -0.4318 -0.2000 -0.0829 -0.2500 0.0829 -0.2500 -0.0829 -0.2500 0.0829 -0.2500 0.2563 -0.2500 -0.2563 -0.2500 0.4199 -0.2500 -0.4199 -0.2500 -0.0894 -0.3000 0.0894 -0.3000 -0.0894 -0.3000 0.0894 -0.3000 0.2504 -0.3000 -0.2504 -0.3000 0.4098 -0.3000 -0.4098 -0.3000 -0.0955 -0.3500 0.0955 -0.3500 -0.0955 -0.3500 0.0955 -0.3500 0.2442 -0.3500 -0.2442 -0.3500 0.4009 -0.3500 -0.4009 -0.3500 -0.1015 -0.4000 0.1015 -0.4000 -0.1015 -0.4000 0.1015 -0.4000 0.2377 -0.4000 -0.2377 -0.4000 0.3929 -0.4000 -0.3929 -0.4000 -0.1072 -0.4500 0.1072 -0.4500 -0.1072 -0.4500 0.1072 -0.4500 0.2309 -0.4500 -0.2309 -0.4500 0.3857 -0.4500 -0.3857 -0.4500 -0.1128 -0.5000 0.1128 -0.5000 -0.1128 -0.5000 0.1128 -0.5000 0.2237 -0.5000 -0.2237 -0.5000 0.3791 -0.5000 -0.3791 -0.5000 -0.1182 -0.5500 0.1182 -0.5500 -0.1182 -0.5500 0.1182 -0.5500 0.2162 -0.5500 -0.2162 -0.5500 0.3730 -0.5500 -0.3730 -0.5500 -0.1236 -0.6000 0.1236 -0.6000 -0.1236 -0.6000 0.1236 -0.6000 0.2083 -0.6000 -0.2083 -0.6000 0.3674 -0.6000 -0.3674 -0.6000 -0.1288 -0.6500 0.1288 -0.6500 -0.1288 -0.6500 0.1288 -0.6500 0.2000 -0.6500 -0.2000 -0.6500 0.3621 -0.6500 -0.3621 -0.6500 -0.1340 -0.7000 0.1340 -0.7000 -0.1340 -0.7000 0.1340 -0.7000 0.1912 -0.7000 -0.1912 -0.7000 0.3572 -0.7000 -0.3572 -0.7000 -0.1391 -0.7500 0.1391 -0.7500 -0.1391 -0.7500 0.1391 -0.7500 0.1820 -0.7500 -0.1820 -0.7500 0.3526 -0.7500 -0.3526 -0.7500 -0.1442 -0.8000 0.1442 -0.8000 -0.1442 -0.8000 0.1442 -0.8000 0.1722 -0.8000 -0.1722 -0.8000 0.3482 -0.8000 -0.3482 -0.8000 -0.1492 -0.8500 0.1492 -0.8500 -0.1492 -0.8500 0.1492 -0.8500 0.1618 -0.8500 -0.1618 -0.8500 0.3440 -0.8500 -0.3440 -0.8500 0.4703 -0.8500 -0.4703 -0.8500 0.4713 -0.8500 -0.4713 -0.8500 0.1506 -0.9000 -0.1506 -0.9000 -0.1541 -0.9000 0.1541 -0.9000 -0.1541 -0.9000 0.1541 -0.9000 0.3401 -0.9000 -0.3401 -0.9000 0.4091 -0.9000 -0.4091 -0.9000 0.4094 -0.9000 -0.4094 -0.9000 0.1386 -0.9500 -0.1386 -0.9500 -0.1590 -0.9500 0.1590 -0.9500 -0.1590 -0.9500 0.1590 -0.9500 0.3363 -0.9500 -0.3363 -0.9500 0.3731 -0.9500 -0.3731 -0.9500 0.3733 -0.9500 -0.3733 -0.9500 0.1254 -1.0000 -0.1254 -1.0000 -0.1639 -1.0000 0.1639 -1.0000 -0.1639 -1.0000 0.1639 -1.0000 0.3327 -1.0000 -0.3327 -1.0000 0.3436 -1.0000 -0.3436 -1.0000 0.3437 -1.0000 -0.3437 -1.0000 0.1107 -1.0500 -0.1107 -1.0500 -0.1688 -1.0500 0.1688 -1.0500 -0.1688 -1.0500 0.1688 -1.0500 0.3172 -1.0500 -0.3172 -1.0500 0.3173 -1.0500 -0.3173 -1.0500 0.3293 -1.0500 -0.3293 -1.0500 0.0937 -1.1000 -0.0937 -1.1000 -0.1737 -1.1000 0.1737 -1.1000 -0.1737 -1.1000 0.1737 -1.1000 0.2924 -1.1000 -0.2924 -1.1000 0.2924 -1.1000 -0.2924 -1.1000 0.3259 -1.1000 -0.3259 -1.1000 0.0730 -1.1500 -0.0730 -1.1500 -0.1785 -1.1500 0.1785 -1.1500 -0.1785 -1.1500 0.1785 -1.1500 0.2684 -1.1500 -0.2684 -1.1500 0.2684 -1.1500 -0.2684 -1.1500 0.3227 -1.1500 -0.3227 -1.1500 0.0435 -1.2000 -0.0435 -1.2000 -0.1834 -1.2000 0.1834 -1.2000 -0.1834 -1.2000 0.1834 -1.2000 0.2446 -1.2000 -0.2446 -1.2000 0.2446 -1.2000 -0.2446 -1.2000 0.3196 -1.2000 -0.3196 -1.2000 -0.1882 -1.2500 0.1882 -1.2500 -0.1882 -1.2500 0.1882 -1.2500 0.2204 -1.2500 -0.2204 -1.2500 0.2205 -1.2500 -0.2205 -1.2500 0.3165 -1.2500 -0.3165 -1.2500 -0.1931 -1.3000 0.1931 -1.3000 -0.1931 -1.3000 0.1931 -1.3000 0.1953 -1.3000 -0.1953 -1.3000 0.1955 -1.3000 -0.1955 -1.3000 0.3136 -1.3000 -0.3136 -1.3000 0.1685 -1.3500 -0.1685 -1.3500 0.1687 -1.3500 -0.1687 -1.3500 -0.1979 -1.3500 0.1979 -1.3500 -0.1979 -1.3500 0.1979 -1.3500 0.3107 -1.3500 -0.3107 -1.3500 0.1384 -1.4000 -0.1384 -1.4000 0.1387 -1.4000 -0.1387 -1.4000 -0.2028 -1.4000 0.2028 -1.4000 -0.2028 -1.4000 0.2028 -1.4000 0.3079 -1.4000 -0.3079 -1.4000 0.1021 -1.4500 -0.1021 -1.4500 0.1026 -1.4500 -0.1026 -1.4500 -0.2077 -1.4500 0.2077 -1.4500 -0.2077 -1.4500 0.2077 -1.4500 0.3051 -1.4500 -0.3051 -1.4500 0.0458 -1.5000 -0.0458 -1.5000 0.0471 -1.5000 -0.0471 -1.5000 -0.2126 -1.5000 0.2126 -1.5000 -0.2126 -1.5000 0.2126 -1.5000 0.3024 -1.5000 -0.3024 -1.5000 -0.2175 -1.5500 0.2175 -1.5500 -0.2175 -1.5500 0.2175 -1.5500 0.2997 -1.5500 -0.2997 -1.5500 -0.2225 -1.6000 0.2225 -1.6000 -0.2225 -1.6000 0.2225 -1.6000 0.2971 -1.6000 -0.2971 -1.6000 -0.2275 -1.6500 0.2275 -1.6500 -0.2275 -1.6500 0.2275 -1.6500 0.2945 -1.6500 -0.2945 -1.6500 -0.2325 -1.7000 0.2325 -1.7000 -0.2325 -1.7000 0.2325 -1.7000 0.2919 -1.7000 -0.2919 -1.7000 -0.2376 -1.7500 0.2376 -1.7500 -0.2376 -1.7500 0.2376 -1.7500 0.2894 -1.7500 -0.2894 -1.7500 -0.2427 -1.8000 0.2427 -1.8000 -0.2427 -1.8000 0.2427 -1.8000 0.2869 -1.8000 -0.2869 -1.8000 -0.2479 -1.8500 0.2479 -1.8500 -0.2479 -1.8500 0.2479 -1.8500 0.2844 -1.8500 -0.2844 -1.8500 -0.2531 -1.9000 0.2531 -1.9000 -0.2531 -1.9000 0.2531 -1.9000 0.2820 -1.9000 -0.2820 -1.9000 -0.2584 -1.9500 0.2584 -1.9500 -0.2584 -1.9500 0.2584 -1.9500 0.2795 -1.9500 -0.2795 -1.9500 -0.2637 -2.0000 0.2637 -2.0000 -0.2637 -2.0000 0.2637 -2.0000 0.2771 -2.0000 -0.2771 -2.0000 -0.2692 -2.0500 0.2692 -2.0500 -0.2692 -2.0500 0.2692 -2.0500 0.2747 -2.0500 -0.2747 -2.0500 0.2723 -2.1000 -0.2723 -2.1000 -0.2747 -2.1000 0.2747 -2.1000 -0.2747 -2.1000 0.2747 -2.1000 0.2699 -2.1500 -0.2699 -2.1500 -0.2803 -2.1500 0.2803 -2.1500 -0.2803 -2.1500 0.2803 -2.1500 0.2675 -2.2000 -0.2675 -2.2000 -0.2860 -2.2000 0.2860 -2.2000 -0.2860 -2.2000 0.2860 -2.2000 0.2651 -2.2500 -0.2651 -2.2500 -0.2918 -2.2500 0.2918 -2.2500 -0.2918 -2.2500 0.2918 -2.2500 0.2627 -2.3000 -0.2627 -2.3000 -0.2977 -2.3000 0.2977 -2.3000 -0.2977 -2.3000 0.2977 -2.3000 0.2603 -2.3500 -0.2603 -2.3500 -0.3038 -2.3500 0.3038 -2.3500 -0.3038 -2.3500 0.3038 -2.3500 0.2579 -2.4000 -0.2579 -2.4000 -0.3100 -2.4000 0.3100 -2.4000 -0.3100 -2.4000 0.3100 -2.4000 0.2556 -2.4500 -0.2556 -2.4500 -0.3163 -2.4500 0.3163 -2.4500 -0.3163 -2.4500 0.3163 -2.4500 0.2532 -2.5000 -0.2532 -2.5000 -0.3229 -2.5000 0.3229 -2.5000 -0.3229 -2.5000 0.3229 -2.5000 0.2508 -2.5500 -0.2508 -2.5500 -0.3296 -2.5500 0.3296 -2.5500 -0.3296 -2.5500 0.3296 -2.5500 0.2484 -2.6000 -0.2484 -2.6000 -0.3366 -2.6000 0.3366 -2.6000 -0.3366 -2.6000 0.3366 -2.6000 0.2460 -2.6500 -0.2460 -2.6500 -0.3439 -2.6500 0.3439 -2.6500 -0.3439 -2.6500 0.3439 -2.6500 0.2436 -2.7000 -0.2436 -2.7000 -0.3514 -2.7000 0.3514 -2.7000 -0.3514 -2.7000 0.3514 -2.7000 0.2412 -2.7500 -0.2412 -2.7500 -0.3593 -2.7500 0.3593 -2.7500 -0.3593 -2.7500 0.3593 -2.7500 0.2388 -2.8000 -0.2388 -2.8000 -0.3676 -2.8000 0.3676 -2.8000 -0.3676 -2.8000 0.3676 -2.8000 0.2364 -2.8500 -0.2364 -2.8500 -0.3764 -2.8500 0.3764 -2.8500 -0.3764 -2.8500 0.3764 -2.8500 0.2340 -2.9000 -0.2340 -2.9000 -0.3858 -2.9000 0.3858 -2.9000 -0.3858 -2.9000 0.3858 -2.9000 0.2316 -2.9500 -0.2316 -2.9500 -0.3960 -2.9500 0.3960 -2.9500 -0.3960 -2.9500 0.3960 -2.9500 0.2291 -3.0000 -0.2291 -3.0000 -0.4073 -3.0000 0.4073 -3.0000 -0.4073 -3.0000 0.4073 -3.0000 0.2267 -3.0500 -0.2267 -3.0500 -0.4200 -3.0500 0.4200 -3.0500 -0.4200 -3.0500 0.4200 -3.0500 0.2242 -3.1000 -0.2242 -3.1000 -0.4352 -3.1000 0.4352 -3.1000 -0.4352 -3.1000 0.4352 -3.1000 0.2217 -3.1500 -0.2217 -3.1500 -0.4550 -3.1500 0.4550 -3.1500 -0.4550 -3.1500 0.4550 -3.1500 0.2192 -3.2000 -0.2192 -3.2000 0.2167 -3.2500 -0.2167 -3.2500 0.2141 -3.3000 -0.2141 -3.3000 0.2116 -3.3500 -0.2116 -3.3500 0.2090 -3.4000 -0.2090 -3.4000 0.2064 -3.4500 -0.2064 -3.4500 0.2038 -3.5000 -0.2038 -3.5000 0.2012 -3.5500 -0.2012 -3.5500 0.1985 -3.6000 -0.1985 -3.6000 0.1958 -3.6500 -0.1958 -3.6500 0.1931 -3.7000 -0.1931 -3.7000 0.1904 -3.7500 -0.1904 -3.7500 0.1876 -3.8000 -0.1876 -3.8000 0.1848 -3.8500 -0.1848 -3.8500 0.1820 -3.9000 -0.1820 -3.9000 0.1791 -3.9500 -0.1791 -3.9500 PWCOND/examples/example03/reference/Auwire1.scf.out0000644000077300007730000003101412341371504022531 0ustar giannozzgiannozz Program PWSCF v.5.0.2 (svn rev. 9398) starts on 24Oct2012 at 10:59:30 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 Serial version 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 G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 2701 1789 577 33063 17971 3265 bravais-lattice index = 6 lattice parameter (alat) = 15.0000 a.u. unit-cell volume = 1066.5000 (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 = 25.0000 Ry charge density cutoff = 150.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.6000 number of iterations used = 8 plain mixing Exchange-correlation = LDA ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 15.000000 celldm(2)= 0.000000 celldm(3)= 0.316000 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 0.316000 ) 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 3.164557 ) PseudoPot. # 1 for Au read from file: /home/sclauzero/Codes/espresso/SVN/serial/pseudo/Au.pz-rrkjus_aewfc.UPF MD5 check sum: a6a73ca633fd0b71782ee3cea1e65e2b Pseudo is Ultrasoft, Zval = 11.0 Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution) Using radial grid of 1279 points, 3 beta functions with: l(1) = 1 l(2) = 2 l(3) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Au 11.00 196.96600 Au( 1.00) 16 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Au tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 12 Methfessel-Paxton smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.0659283), wk = 0.1666667 k( 2) = ( 0.2500000 0.2500000 0.1977848), wk = 0.1666667 k( 3) = ( 0.2500000 0.2500000 0.3296414), wk = 0.1666667 k( 4) = ( 0.2500000 0.2500000 0.4614979), wk = 0.1666667 k( 5) = ( 0.2500000 0.2500000 0.5933544), wk = 0.1666667 k( 6) = ( 0.2500000 0.2500000 0.7252110), wk = 0.1666667 k( 7) = ( 0.2500000 0.2500000 0.8570675), wk = 0.1666667 k( 8) = ( 0.2500000 0.2500000 0.9889241), wk = 0.1666667 k( 9) = ( 0.2500000 0.2500000 1.1207806), wk = 0.1666667 k( 10) = ( 0.2500000 0.2500000 1.2526371), wk = 0.1666667 k( 11) = ( 0.2500000 0.2500000 1.3844937), wk = 0.1666667 k( 12) = ( 0.2500000 0.2500000 1.5163502), wk = 0.1666667 Dense grid: 33063 G-vectors FFT dimensions: ( 60, 60, 20) Smooth grid: 17971 G-vectors FFT dimensions: ( 48, 48, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.35 Mb ( 2268, 10) NL pseudopotentials 0.45 Mb ( 2268, 13) Each V/rho on FFT grid 1.10 Mb ( 72000) Each G-vector array 0.25 Mb ( 33063) G-vector shells 0.02 Mb ( 1971) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.38 Mb ( 2268, 40) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.00 Mb ( 13, 10) Arrays for rho mixing 8.79 Mb ( 72000, 8) Initial potential from superposition of free atoms starting charge 10.99992, renormalised to 11.00000 negative rho (up, down): 0.809E-05 0.000E+00 Starting wfc are 9 randomized atomic wfcs total cpu time spent up to now is 1.0 secs per-process dynamical memory: 19.5 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.68E-04, avg # of iterations = 1.0 negative rho (up, down): 0.909E-05 0.000E+00 total cpu time spent up to now is 2.4 secs total energy = -66.64440812 Ry Harris-Foulkes estimate = -66.69504749 Ry estimated scf accuracy < 0.07536935 Ry iteration # 2 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 6.85E-04, avg # of iterations = 2.0 negative rho (up, down): 0.480E-04 0.000E+00 total cpu time spent up to now is 3.1 secs total energy = -66.67011084 Ry Harris-Foulkes estimate = -66.70142163 Ry estimated scf accuracy < 0.07318059 Ry iteration # 3 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 6.65E-04, avg # of iterations = 1.5 negative rho (up, down): 0.211E-04 0.000E+00 total cpu time spent up to now is 3.7 secs total energy = -66.67891660 Ry Harris-Foulkes estimate = -66.67912263 Ry estimated scf accuracy < 0.00037614 Ry iteration # 4 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 3.42E-06, avg # of iterations = 6.8 negative rho (up, down): 0.179E-04 0.000E+00 total cpu time spent up to now is 4.7 secs total energy = -66.67915074 Ry Harris-Foulkes estimate = -66.67921965 Ry estimated scf accuracy < 0.00021746 Ry iteration # 5 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 1.98E-06, avg # of iterations = 1.0 negative rho (up, down): 0.200E-04 0.000E+00 total cpu time spent up to now is 5.4 secs total energy = -66.67916702 Ry Harris-Foulkes estimate = -66.67917110 Ry estimated scf accuracy < 0.00001314 Ry iteration # 6 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 1.6 negative rho (up, down): 0.204E-04 0.000E+00 total cpu time spent up to now is 6.0 secs total energy = -66.67916823 Ry Harris-Foulkes estimate = -66.67916844 Ry estimated scf accuracy < 0.00000063 Ry iteration # 7 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 5.75E-09, avg # of iterations = 2.1 negative rho (up, down): 0.206E-04 0.000E+00 total cpu time spent up to now is 6.6 secs End of self-consistent calculation k = 0.2500 0.2500 0.0659 ( 2253 PWs) bands (ev): -10.1643 -6.1103 -6.1102 -5.7976 -4.5874 -4.5873 -0.4483 -0.4331 2.4061 3.3089 k = 0.2500 0.2500 0.1978 ( 2252 PWs) bands (ev): -9.9836 -6.0890 -6.0890 -5.7471 -4.7635 -4.7635 -0.2794 -0.2627 2.4965 3.3887 k = 0.2500 0.2500 0.3296 ( 2255 PWs) bands (ev): -9.6264 -6.0479 -6.0479 -5.6464 -5.0732 -5.0731 0.0244 0.0441 2.6756 3.5481 k = 0.2500 0.2500 0.4615 ( 2250 PWs) bands (ev): -9.1021 -5.9891 -5.9891 -5.4962 -5.4617 -5.4617 0.4244 0.4483 2.9408 3.7874 k = 0.2500 0.2500 0.5934 ( 2248 PWs) bands (ev): -8.4269 -5.9163 -5.9163 -5.8833 -5.8832 -5.2948 0.8948 0.9238 3.2886 4.1066 k = 0.2500 0.2500 0.7252 ( 2231 PWs) bands (ev): -7.6298 -6.3039 -6.3039 -5.8339 -5.8338 -5.0336 1.4236 1.4579 3.7159 4.5060 k = 0.2500 0.2500 0.8571 ( 2241 PWs) bands (ev): -6.7695 -6.6994 -6.6994 -5.7474 -5.7473 -4.6806 2.0065 2.0455 4.2203 4.9859 k = 0.2500 0.2500 0.9889 ( 2248 PWs) bands (ev): -7.0518 -7.0518 -5.9668 -5.6625 -5.6624 -4.1462 2.6420 2.6845 4.7996 5.5467 k = 0.2500 0.2500 1.1208 ( 2258 PWs) bands (ev): -7.3477 -7.3477 -5.5854 -5.5853 -5.3795 -3.3122 3.3269 3.3709 5.4510 6.1888 k = 0.2500 0.2500 1.2526 ( 2258 PWs) bands (ev): -7.5775 -7.5775 -5.5215 -5.5214 -5.0223 -2.2128 4.0497 4.0919 5.2994 6.1678 k = 0.2500 0.2500 1.3845 ( 2259 PWs) bands (ev): -7.7344 -7.7344 -5.4758 -5.4758 -4.8165 -1.0024 3.9150 4.7742 4.8066 6.9014 k = 0.2500 0.2500 1.5164 ( 2268 PWs) bands (ev): -7.8140 -7.8140 -5.4521 -5.4521 -4.7197 0.0552 2.7870 5.3452 5.3625 7.3183 the Fermi energy is -4.5916 ev ! total energy = -66.67916836 Ry Harris-Foulkes estimate = -66.67916836 Ry estimated scf accuracy < 3.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -93.20930258 Ry hartree contribution = 50.77873611 Ry xc contribution = -10.23638940 Ry ewald contribution = -14.01207428 Ry smearing contrib. (-TS) = -0.00013821 Ry convergence has been achieved in 7 iterations Writing output data file Auwire.save init_run : 0.87s CPU 0.89s WALL ( 1 calls) electrons : 5.44s CPU 5.60s WALL ( 1 calls) Called by init_run: wfcinit : 0.17s CPU 0.17s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 3.76s CPU 3.81s WALL ( 8 calls) sum_band : 1.16s CPU 1.20s WALL ( 8 calls) v_of_rho : 0.05s CPU 0.06s WALL ( 8 calls) newd : 0.44s CPU 0.47s WALL ( 8 calls) mix_rho : 0.04s CPU 0.04s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.11s WALL ( 204 calls) cegterg : 3.56s CPU 3.59s WALL ( 96 calls) Called by *egterg: h_psi : 3.06s CPU 3.08s WALL ( 367 calls) s_psi : 0.08s CPU 0.08s WALL ( 367 calls) g_psi : 0.07s CPU 0.08s WALL ( 259 calls) cdiaghg : 0.09s CPU 0.08s WALL ( 343 calls) Called by h_psi: add_vuspsi : 0.08s CPU 0.08s WALL ( 367 calls) General routines calbec : 0.09s CPU 0.09s WALL ( 463 calls) fft : 0.11s CPU 0.11s WALL ( 71 calls) ffts : 0.01s CPU 0.02s WALL ( 16 calls) fftw : 3.05s CPU 3.07s WALL ( 5984 calls) interpolate : 0.05s CPU 0.05s WALL ( 16 calls) davcio : 0.00s CPU 0.03s WALL ( 300 calls) PWSCF : 6.48s CPU 6.69s WALL This run was terminated on: 10:59:37 24Oct2012 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PWCOND/examples/example03/reference/COatAuwire.cond.out0000644000077300007730000014521212341371504023375 0ustar giannozzgiannozz Program PWCOND v.5.0.2 (svn rev. 9398) starts on 24Oct2012 at 11: 1:34 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 Serial version Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = LDA ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 2701 1789 577 33063 17971 3265 negative rho (up, down): 0.206E-04 0.000E+00 ===== INPUT FILE containing the left lead ===== GEOMETRY: lattice parameter (alat) = 15.0000 a.u. the volume = 1066.5000 (a.u.)^3 the cross section = 225.0000 (a.u.)^2 l of the unit cell = 0.3160 (alat) number of atoms/cell = 1 number of atomic types = 1 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 0.3160 ) Cartesian axes site n. atom positions (alat units) 1 Au tau( 1)=( 0.0000 0.0000 0.3160 ) nr1s = 48 nr2s = 48 nr3s = 15 nr1sx = 48 nr2sx = 48 nr3sx = 15 nr1 = 60 nr2 = 60 nr3 = 20 nr1x = 60 nr2x = 60 nr3x = 20 _______________________________ Radii of nonlocal spheres: type ibeta ang. mom. radius (alat units) Au 1 1 0.2254 Au 2 2 0.2254 Au 3 2 0.2254 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = LDA ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want file C.pz-rrkjus.UPF: wavefunction(s) 2S renormalized file O.pz-rrkjus.UPF: wavefunction(s) 2S renormalized G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 2701 1789 481 198643 107943 14943 negative rho (up, down): 0.343E-02 0.000E+00 ===== INPUT FILE containing the scat. region ===== GEOMETRY: lattice parameter (alat) = 15.0000 a.u. the volume = 6399.0000 (a.u.)^3 the cross section = 225.0000 (a.u.)^2 l of the unit cell = 1.8960 (alat) number of atoms/cell = 8 number of atomic types = 3 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 1.8960 ) Cartesian axes site n. atom positions (alat units) 1 C tau( 1)=( 0.2384 0.0000 0.9480 ) 2 O tau( 2)=( 0.3813 0.0000 0.9480 ) 3 Au tau( 3)=( 0.0000 0.0000 1.8960 ) 4 Au tau( 4)=( 0.0000 0.0000 0.3160 ) 5 Au tau( 5)=( 0.0000 0.0000 0.6320 ) 6 Au tau( 6)=( 0.0000 0.0000 0.9480 ) 7 Au tau( 7)=( 0.0000 0.0000 1.2640 ) 8 Au tau( 8)=( 0.0000 0.0000 1.5800 ) nr1s = 48 nr2s = 48 nr3s = 96 nr1sx = 48 nr2sx = 48 nr3sx = 96 nr1 = 60 nr2 = 60 nr3 = 120 nr1x = 60 nr2x = 60 nr3x = 120 _______________________________ Radii of nonlocal spheres: type ibeta ang. mom. radius (alat units) Au 1 1 0.2254 Au 2 2 0.2254 Au 3 2 0.2254 C 1 0 0.1078 C 2 0 0.1078 C 3 1 0.1078 C 4 1 0.1078 O 1 0 0.1067 O 2 0 0.1067 O 3 1 0.1067 O 4 1 0.1067 ----- General information ----- --- T calc. with identical leads (ikind=1) --- nrx = 48 nry = 48 nz1 = 2 energy0 = 1.0E+00 denergy = 0.0E+00 nenergy = 16 ecut2d = 2.5E+01 ewind = 4.0E+00 epsproj = 1.0E-04 number of k_|| points= 1 cryst. coord. k( 1) = ( 0.0000000 0.0000000), wk = 1.0000000 ----- Information about left/right lead ----- nocros = 13 noins = 0 norb = 26 norbf = 107 nrz = 15 iorb type ibeta ang. mom. m position (alat) 1 1 1 1 1 taunew( 1)=( 0.0000 0.0000 0.0000) 2 1 1 1 2 taunew( 2)=( 0.0000 0.0000 0.0000) 3 1 1 1 3 taunew( 3)=( 0.0000 0.0000 0.0000) 4 1 2 2 1 taunew( 4)=( 0.0000 0.0000 0.0000) 5 1 2 2 2 taunew( 5)=( 0.0000 0.0000 0.0000) 6 1 2 2 3 taunew( 6)=( 0.0000 0.0000 0.0000) 7 1 2 2 4 taunew( 7)=( 0.0000 0.0000 0.0000) 8 1 2 2 5 taunew( 8)=( 0.0000 0.0000 0.0000) 9 1 3 2 1 taunew( 9)=( 0.0000 0.0000 0.0000) 10 1 3 2 2 taunew( 10)=( 0.0000 0.0000 0.0000) 11 1 3 2 3 taunew( 11)=( 0.0000 0.0000 0.0000) 12 1 3 2 4 taunew( 12)=( 0.0000 0.0000 0.0000) 13 1 3 2 5 taunew( 13)=( 0.0000 0.0000 0.0000) 14 1 1 1 1 taunew( 14)=( 0.0000 0.0000 0.3160) 15 1 1 1 2 taunew( 15)=( 0.0000 0.0000 0.3160) 16 1 1 1 3 taunew( 16)=( 0.0000 0.0000 0.3160) 17 1 2 2 1 taunew( 17)=( 0.0000 0.0000 0.3160) 18 1 2 2 2 taunew( 18)=( 0.0000 0.0000 0.3160) 19 1 2 2 3 taunew( 19)=( 0.0000 0.0000 0.3160) 20 1 2 2 4 taunew( 20)=( 0.0000 0.0000 0.3160) 21 1 2 2 5 taunew( 21)=( 0.0000 0.0000 0.3160) 22 1 3 2 1 taunew( 22)=( 0.0000 0.0000 0.3160) 23 1 3 2 2 taunew( 23)=( 0.0000 0.0000 0.3160) 24 1 3 2 3 taunew( 24)=( 0.0000 0.0000 0.3160) 25 1 3 2 4 taunew( 25)=( 0.0000 0.0000 0.3160) 26 1 3 2 5 taunew( 26)=( 0.0000 0.0000 0.3160) k slab z(k) z(k+1) crossing(iorb=1,norb) 1 0.0000 0.0211 0.0211 11111111111110000000000000 2 0.0211 0.0421 0.0211 11111111111110000000000000 3 0.0421 0.0632 0.0211 11111111111110000000000000 4 0.0632 0.0843 0.0211 11111111111110000000000000 5 0.0843 0.1053 0.0211 11111111111111111111111111 6 0.1053 0.1264 0.0211 11111111111111111111111111 7 0.1264 0.1475 0.0211 11111111111111111111111111 8 0.1475 0.1685 0.0211 11111111111111111111111111 9 0.1685 0.1896 0.0211 11111111111111111111111111 10 0.1896 0.2107 0.0211 11111111111111111111111111 11 0.2107 0.2317 0.0211 11111111111111111111111111 12 0.2317 0.2528 0.0211 00000000000001111111111111 13 0.2528 0.2739 0.0211 00000000000001111111111111 14 0.2739 0.2949 0.0211 00000000000001111111111111 15 0.2949 0.3160 0.0211 00000000000001111111111111 ----- Information about scattering region ----- noins = 81 norb = 107 norbf = 107 nrz = 96 iorb type ibeta ang. mom. m position (alat) 1 1 1 1 1 taunew( 1)=( 0.0000 0.0000 0.0000) 2 1 1 1 2 taunew( 2)=( 0.0000 0.0000 0.0000) 3 1 1 1 3 taunew( 3)=( 0.0000 0.0000 0.0000) 4 1 2 2 1 taunew( 4)=( 0.0000 0.0000 0.0000) 5 1 2 2 2 taunew( 5)=( 0.0000 0.0000 0.0000) 6 1 2 2 3 taunew( 6)=( 0.0000 0.0000 0.0000) 7 1 2 2 4 taunew( 7)=( 0.0000 0.0000 0.0000) 8 1 2 2 5 taunew( 8)=( 0.0000 0.0000 0.0000) 9 1 3 2 1 taunew( 9)=( 0.0000 0.0000 0.0000) 10 1 3 2 2 taunew( 10)=( 0.0000 0.0000 0.0000) 11 1 3 2 3 taunew( 11)=( 0.0000 0.0000 0.0000) 12 1 3 2 4 taunew( 12)=( 0.0000 0.0000 0.0000) 13 1 3 2 5 taunew( 13)=( 0.0000 0.0000 0.0000) 14 1 1 1 1 taunew( 14)=( 0.0000 0.0000 0.3160) 15 1 1 1 2 taunew( 15)=( 0.0000 0.0000 0.3160) 16 1 1 1 3 taunew( 16)=( 0.0000 0.0000 0.3160) 17 1 2 2 1 taunew( 17)=( 0.0000 0.0000 0.3160) 18 1 2 2 2 taunew( 18)=( 0.0000 0.0000 0.3160) 19 1 2 2 3 taunew( 19)=( 0.0000 0.0000 0.3160) 20 1 2 2 4 taunew( 20)=( 0.0000 0.0000 0.3160) 21 1 2 2 5 taunew( 21)=( 0.0000 0.0000 0.3160) 22 1 3 2 1 taunew( 22)=( 0.0000 0.0000 0.3160) 23 1 3 2 2 taunew( 23)=( 0.0000 0.0000 0.3160) 24 1 3 2 3 taunew( 24)=( 0.0000 0.0000 0.3160) 25 1 3 2 4 taunew( 25)=( 0.0000 0.0000 0.3160) 26 1 3 2 5 taunew( 26)=( 0.0000 0.0000 0.3160) 27 1 1 1 1 taunew( 27)=( 0.0000 0.0000 0.6320) 28 1 1 1 2 taunew( 28)=( 0.0000 0.0000 0.6320) 29 1 1 1 3 taunew( 29)=( 0.0000 0.0000 0.6320) 30 1 2 2 1 taunew( 30)=( 0.0000 0.0000 0.6320) 31 1 2 2 2 taunew( 31)=( 0.0000 0.0000 0.6320) 32 1 2 2 3 taunew( 32)=( 0.0000 0.0000 0.6320) 33 1 2 2 4 taunew( 33)=( 0.0000 0.0000 0.6320) 34 1 2 2 5 taunew( 34)=( 0.0000 0.0000 0.6320) 35 1 3 2 1 taunew( 35)=( 0.0000 0.0000 0.6320) 36 1 3 2 2 taunew( 36)=( 0.0000 0.0000 0.6320) 37 1 3 2 3 taunew( 37)=( 0.0000 0.0000 0.6320) 38 1 3 2 4 taunew( 38)=( 0.0000 0.0000 0.6320) 39 1 3 2 5 taunew( 39)=( 0.0000 0.0000 0.6320) 40 2 1 0 1 taunew( 40)=( 0.2384 0.0000 0.9480) 41 2 2 0 1 taunew( 41)=( 0.2384 0.0000 0.9480) 42 2 3 1 1 taunew( 42)=( 0.2384 0.0000 0.9480) 43 2 3 1 2 taunew( 43)=( 0.2384 0.0000 0.9480) 44 2 3 1 3 taunew( 44)=( 0.2384 0.0000 0.9480) 45 2 4 1 1 taunew( 45)=( 0.2384 0.0000 0.9480) 46 2 4 1 2 taunew( 46)=( 0.2384 0.0000 0.9480) 47 2 4 1 3 taunew( 47)=( 0.2384 0.0000 0.9480) 48 3 1 0 1 taunew( 48)=( 0.3813 0.0000 0.9480) 49 3 2 0 1 taunew( 49)=( 0.3813 0.0000 0.9480) 50 3 3 1 1 taunew( 50)=( 0.3813 0.0000 0.9480) 51 3 3 1 2 taunew( 51)=( 0.3813 0.0000 0.9480) 52 3 3 1 3 taunew( 52)=( 0.3813 0.0000 0.9480) 53 3 4 1 1 taunew( 53)=( 0.3813 0.0000 0.9480) 54 3 4 1 2 taunew( 54)=( 0.3813 0.0000 0.9480) 55 3 4 1 3 taunew( 55)=( 0.3813 0.0000 0.9480) 56 1 1 1 1 taunew( 56)=( 0.0000 0.0000 0.9480) 57 1 1 1 2 taunew( 57)=( 0.0000 0.0000 0.9480) 58 1 1 1 3 taunew( 58)=( 0.0000 0.0000 0.9480) 59 1 2 2 1 taunew( 59)=( 0.0000 0.0000 0.9480) 60 1 2 2 2 taunew( 60)=( 0.0000 0.0000 0.9480) 61 1 2 2 3 taunew( 61)=( 0.0000 0.0000 0.9480) 62 1 2 2 4 taunew( 62)=( 0.0000 0.0000 0.9480) 63 1 2 2 5 taunew( 63)=( 0.0000 0.0000 0.9480) 64 1 3 2 1 taunew( 64)=( 0.0000 0.0000 0.9480) 65 1 3 2 2 taunew( 65)=( 0.0000 0.0000 0.9480) 66 1 3 2 3 taunew( 66)=( 0.0000 0.0000 0.9480) 67 1 3 2 4 taunew( 67)=( 0.0000 0.0000 0.9480) 68 1 3 2 5 taunew( 68)=( 0.0000 0.0000 0.9480) 69 1 1 1 1 taunew( 69)=( 0.0000 0.0000 1.2640) 70 1 1 1 2 taunew( 70)=( 0.0000 0.0000 1.2640) 71 1 1 1 3 taunew( 71)=( 0.0000 0.0000 1.2640) 72 1 2 2 1 taunew( 72)=( 0.0000 0.0000 1.2640) 73 1 2 2 2 taunew( 73)=( 0.0000 0.0000 1.2640) 74 1 2 2 3 taunew( 74)=( 0.0000 0.0000 1.2640) 75 1 2 2 4 taunew( 75)=( 0.0000 0.0000 1.2640) 76 1 2 2 5 taunew( 76)=( 0.0000 0.0000 1.2640) 77 1 3 2 1 taunew( 77)=( 0.0000 0.0000 1.2640) 78 1 3 2 2 taunew( 78)=( 0.0000 0.0000 1.2640) 79 1 3 2 3 taunew( 79)=( 0.0000 0.0000 1.2640) 80 1 3 2 4 taunew( 80)=( 0.0000 0.0000 1.2640) 81 1 3 2 5 taunew( 81)=( 0.0000 0.0000 1.2640) 82 1 1 1 1 taunew( 82)=( 0.0000 0.0000 1.5800) 83 1 1 1 2 taunew( 83)=( 0.0000 0.0000 1.5800) 84 1 1 1 3 taunew( 84)=( 0.0000 0.0000 1.5800) 85 1 2 2 1 taunew( 85)=( 0.0000 0.0000 1.5800) 86 1 2 2 2 taunew( 86)=( 0.0000 0.0000 1.5800) 87 1 2 2 3 taunew( 87)=( 0.0000 0.0000 1.5800) 88 1 2 2 4 taunew( 88)=( 0.0000 0.0000 1.5800) 89 1 2 2 5 taunew( 89)=( 0.0000 0.0000 1.5800) 90 1 3 2 1 taunew( 90)=( 0.0000 0.0000 1.5800) 91 1 3 2 2 taunew( 91)=( 0.0000 0.0000 1.5800) 92 1 3 2 3 taunew( 92)=( 0.0000 0.0000 1.5800) 93 1 3 2 4 taunew( 93)=( 0.0000 0.0000 1.5800) 94 1 3 2 5 taunew( 94)=( 0.0000 0.0000 1.5800) 95 1 1 1 1 taunew( 95)=( 0.0000 0.0000 1.8960) 96 1 1 1 2 taunew( 96)=( 0.0000 0.0000 1.8960) 97 1 1 1 3 taunew( 97)=( 0.0000 0.0000 1.8960) 98 1 2 2 1 taunew( 98)=( 0.0000 0.0000 1.8960) 99 1 2 2 2 taunew( 99)=( 0.0000 0.0000 1.8960) 100 1 2 2 3 taunew( 100)=( 0.0000 0.0000 1.8960) 101 1 2 2 4 taunew( 101)=( 0.0000 0.0000 1.8960) 102 1 2 2 5 taunew( 102)=( 0.0000 0.0000 1.8960) 103 1 3 2 1 taunew( 103)=( 0.0000 0.0000 1.8960) 104 1 3 2 2 taunew( 104)=( 0.0000 0.0000 1.8960) 105 1 3 2 3 taunew( 105)=( 0.0000 0.0000 1.8960) 106 1 3 2 4 taunew( 106)=( 0.0000 0.0000 1.8960) 107 1 3 2 5 taunew( 107)=( 0.0000 0.0000 1.8960) ngper, shell number = 437 58 ngper, n2d = 437 163 --- E-Ef = 1.0000000 k = 0.0000000 0.0000000 --- ie = 1 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3420839 0.0000000 1.0000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3420839 0.0000000 1.0000000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 0.59581 0.40419 Total T_j, R_j = 0.59581 0.40419 E-Ef(ev), T(x2 spins) = 1.0000000 1.1916295 Eigenchannel decomposition: # 1 1.00000 0.59581 1.00000 --- E-Ef = 0.7000000 k = 0.0000000 0.0000000 --- ie = 2 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3273835 0.0000000 0.7000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3273835 0.0000000 0.7000000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 0.47879 0.52121 Total T_j, R_j = 0.47879 0.52121 E-Ef(ev), T(x2 spins) = 0.7000000 0.9575720 Eigenchannel decomposition: # 1 0.70000 0.47879 1.00000 --- E-Ef = 0.5000000 k = 0.0000000 0.0000000 --- ie = 3 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3161317 0.0000000 0.5000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3161317 0.0000000 0.5000000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 0.26103 0.73897 Total T_j, R_j = 0.26103 0.73897 E-Ef(ev), T(x2 spins) = 0.5000000 0.5220594 Eigenchannel decomposition: # 1 0.50000 0.26103 1.00000 --- E-Ef = 0.3000000 k = 0.0000000 0.0000000 --- ie = 4 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3031308 0.0000000 0.3000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3031308 0.0000000 0.3000000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 0.00006 0.99994 Total T_j, R_j = 0.00006 0.99994 E-Ef(ev), T(x2 spins) = 0.3000000 0.0001120 Eigenchannel decomposition: # 1 0.30000 0.00006 1.00000 --- E-Ef = 0.2000000 k = 0.0000000 0.0000000 --- ie = 5 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2957541 0.0000000 0.2000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2957541 0.0000000 0.2000000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 0.26847 0.73153 Total T_j, R_j = 0.26847 0.73153 E-Ef(ev), T(x2 spins) = 0.2000000 0.5369370 Eigenchannel decomposition: # 1 0.20000 0.26847 1.00000 --- E-Ef = 0.1500000 k = 0.0000000 0.0000000 --- ie = 6 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.0233490 0.0000000 0.1500000 -0.0234222 0.0000000 0.1500000 0.2918005 0.0000000 0.1500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.0233490 0.0000000 0.1500000 0.0234222 0.0000000 0.1500000 -0.2918005 0.0000000 0.1500000 to transmit 2 2 1.0026790 2 3 0.0018603 3 2 0.0018603 3 3 0.9973428 Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 0.09196 0.90803 1 --> 2 0.00000 0.00000 1 --> 3 0.00001 0.00000 Total T_j, R_j = 0.09197 0.90803 2 --> 1 0.00000 0.00000 2 --> 2 0.10624 0.56802 2 --> 3 0.19198 0.13644 Total T_j, R_j = 0.29822 0.70446 3 --> 1 0.00001 0.00001 3 --> 2 0.18884 0.13423 3 --> 3 0.37957 0.29468 Total T_j, R_j = 0.56842 0.42892 E-Ef(ev), T(x2 spins) = 0.1500000 1.9172165 Eigenchannel decomposition: # 1 0.15000 0.09196 0.99997 0.00003 0.00000 # 2 0.15000 0.18899 0.00002 0.77644 0.22353 # 3 0.15000 0.67765 0.00001 0.22353 0.77647 --- E-Ef = 0.1000000 k = 0.0000000 0.0000000 --- ie = 7 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.0383434 0.0000000 0.1000000 -0.0383887 0.0000000 0.1000000 0.2876509 0.0000000 0.1000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.0383434 0.0000000 0.1000000 0.0383887 0.0000000 0.1000000 -0.2876509 0.0000000 0.1000000 to transmit 2 2 1.0035260 2 3 0.0019551 3 2 0.0019551 3 3 0.9965062 Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 0.13745 0.86252 1 --> 2 0.00000 0.00002 1 --> 3 0.00001 0.00000 Total T_j, R_j = 0.13746 0.86254 2 --> 1 0.00000 0.00001 2 --> 2 0.17805 0.43868 2 --> 3 0.22802 0.15876 Total T_j, R_j = 0.40608 0.59745 3 --> 1 0.00001 0.00001 3 --> 2 0.22395 0.15581 3 --> 3 0.39212 0.22461 Total T_j, R_j = 0.61608 0.38043 E-Ef(ev), T(x2 spins) = 0.1000000 2.3192230 Eigenchannel decomposition: # 1 0.10000 0.13745 0.99997 0.00003 0.00000 # 2 0.10000 0.29110 0.00002 0.73863 0.26135 # 3 0.10000 0.73106 0.00001 0.26135 0.73865 --- E-Ef = 0.0500000 k = 0.0000000 0.0000000 --- ie = 8 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.0492036 0.0000000 0.0500000 -0.0492396 0.0000000 0.0500000 0.2832904 0.0000000 0.0500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.0492036 0.0000000 0.0500000 0.0492396 0.0000000 0.0500000 -0.2832904 0.0000000 0.0500000 to transmit 2 2 1.0041392 2 3 0.0023253 3 2 0.0023253 3 3 0.9959046 Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 0.14983 0.85006 1 --> 2 0.00001 0.00009 1 --> 3 0.00001 0.00001 Total T_j, R_j = 0.14984 0.85016 2 --> 1 0.00001 0.00006 2 --> 2 0.22411 0.38909 2 --> 3 0.23021 0.16067 Total T_j, R_j = 0.45433 0.54981 3 --> 1 0.00001 0.00002 3 --> 2 0.22551 0.15713 3 --> 3 0.45255 0.16069 Total T_j, R_j = 0.67807 0.31784 E-Ef(ev), T(x2 spins) = 0.0500000 2.5644691 Eigenchannel decomposition: # 1 0.05000 0.14983 0.99996 0.00004 0.00000 # 2 0.05000 0.32942 0.00003 0.73619 0.26379 # 3 0.05000 0.80299 0.00001 0.26378 0.73621 --- E-Ef = 0.0000000 k = 0.0000000 0.0000000 --- ie = 9 ik = 1 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.0582918 0.0000000 0.0000000 -0.0582918 0.0000000 0.0000000 0.2787042 0.0000000 0.0000000 0.4757622 0.0000000 0.0000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.0582918 0.0000000 0.0000000 0.0582918 0.0000000 0.0000000 -0.2787042 0.0000000 0.0000000 -0.4757622 0.0000000 0.0000000 to transmit 2 2 1.0026305 2 3 0.0026515 2 4 0.0036414 3 2 0.0026515 3 3 0.9905689 3 4 0.0099330 4 2 0.0036414 4 3 0.0099330 4 4 1.0070856 Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 0.15388 0.00025 1 --> 2 0.00001 0.84582 1 --> 3 0.00001 0.00001 1 --> 4 0.00000 0.00000 Total T_j, R_j = 0.15391 0.84609 2 --> 1 0.00001 0.43218 2 --> 2 0.25135 0.00020 2 --> 3 0.14656 0.09382 2 --> 4 0.04367 0.03484 Total T_j, R_j = 0.44158 0.56105 3 --> 1 0.00001 0.09126 3 --> 2 0.14298 0.00002 3 --> 3 0.37112 0.10187 3 --> 4 0.09390 0.18940 Total T_j, R_j = 0.60802 0.38255 4 --> 1 0.00000 0.03524 4 --> 2 0.04420 0.00001 4 --> 3 0.09669 0.19961 4 --> 4 0.02305 0.60829 Total T_j, R_j = 0.16394 0.84314 E-Ef(ev), T(x2 spins) = 0.0000000 2.7349150 Eigenchannel decomposition: # 1 0.00000 0.00143 0.00000 0.01895 0.17667 0.80437 # 2 0.00000 0.15389 0.99991 0.00009 0.00000 0.00000 # 3 0.00000 0.34765 0.00007 0.78649 0.20121 0.01224 # 4 0.00000 0.86448 0.00002 0.19447 0.62212 0.18339 --- E-Ef = -0.2000000 k = 0.0000000 0.0000000 --- ie = 10 ik = 1 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.0870407 0.0000000 -0.2000000 -0.0870407 0.0000000 -0.2000000 0.2578188 0.0000000 -0.2000000 0.4116817 0.0000000 -0.2000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.0870407 0.0000000 -0.2000000 0.0870407 0.0000000 -0.2000000 -0.2578188 0.0000000 -0.2000000 -0.4116817 0.0000000 -0.2000000 to transmit 2 2 1.0016158 2 3 0.0011551 2 4 0.0019600 3 2 0.0011551 3 3 0.9943368 3 4 0.0059896 4 2 0.0019600 4 3 0.0059896 4 4 1.0041498 Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 0.16491 0.00302 1 --> 2 0.00013 0.83163 1 --> 3 0.00013 0.00009 1 --> 4 0.00005 0.00004 Total T_j, R_j = 0.16523 0.83477 2 --> 1 0.00013 0.50829 2 --> 2 0.22668 0.00299 2 --> 3 0.11077 0.07178 2 --> 4 0.04471 0.03626 Total T_j, R_j = 0.38229 0.61933 3 --> 1 0.00013 0.07037 3 --> 2 0.10928 0.00009 3 --> 3 0.27719 0.14043 3 --> 4 0.11712 0.27972 Total T_j, R_j = 0.50372 0.49062 4 --> 1 0.00005 0.03608 4 --> 2 0.04456 0.00005 4 --> 3 0.11839 0.28699 4 --> 4 0.04266 0.47537 Total T_j, R_j = 0.20567 0.79848 E-Ef(ev), T(x2 spins) = -0.2000000 2.5138087 Eigenchannel decomposition: # 1 -0.20000 0.00383 0.00003 0.02135 0.25179 0.72683 # 2 -0.20000 0.16497 0.99880 0.00120 0.00000 0.00000 # 3 -0.20000 0.32391 0.00099 0.82891 0.15677 0.01333 # 4 -0.20000 0.76421 0.00018 0.14855 0.59144 0.25983 --- E-Ef = -0.3000000 k = 0.0000000 0.0000000 --- ie = 11 ik = 1 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.0991682 0.0000000 -0.3000000 -0.0991682 0.0000000 -0.3000000 0.2456703 0.0000000 -0.3000000 0.3942791 0.0000000 -0.3000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.0991682 0.0000000 -0.3000000 0.0991682 0.0000000 -0.3000000 -0.2456703 0.0000000 -0.3000000 -0.3942791 0.0000000 -0.3000000 to transmit 2 2 1.0014908 2 3 0.0011246 2 4 0.0015248 3 2 0.0011246 3 3 0.9961616 3 4 0.0037968 4 2 0.0015248 4 3 0.0037968 4 4 1.0023944 Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 0.17734 0.00667 1 --> 2 0.00026 0.81508 1 --> 3 0.00026 0.00017 1 --> 4 0.00011 0.00009 Total T_j, R_j = 0.17798 0.82202 2 --> 1 0.00026 0.53636 2 --> 2 0.22754 0.00675 2 --> 3 0.09368 0.06176 2 --> 4 0.04108 0.03406 Total T_j, R_j = 0.36256 0.63893 3 --> 1 0.00026 0.06061 3 --> 2 0.09257 0.00015 3 --> 3 0.27043 0.14186 3 --> 4 0.13145 0.29883 Total T_j, R_j = 0.49471 0.50145 4 --> 1 0.00011 0.03372 4 --> 2 0.04074 0.00008 4 --> 3 0.13224 0.30348 4 --> 4 0.05160 0.44041 Total T_j, R_j = 0.22469 0.77770 E-Ef(ev), T(x2 spins) = -0.3000000 2.5198919 Eigenchannel decomposition: # 1 -0.30000 0.00572 0.00006 0.02141 0.27420 0.70433 # 2 -0.30000 0.17747 0.99724 0.00276 0.00000 0.00000 # 3 -0.30000 0.31272 0.00236 0.84999 0.13604 0.01161 # 4 -0.30000 0.76404 0.00035 0.12584 0.58976 0.28406 --- E-Ef = -0.5000000 k = 0.0000000 0.0000000 --- ie = 12 ik = 1 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1212938 0.0000000 -0.5000000 -0.1212938 0.0000000 -0.5000000 0.2174766 0.0000000 -0.5000000 0.3681689 0.0000000 -0.5000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1212938 0.0000000 -0.5000000 0.1212938 0.0000000 -0.5000000 -0.2174766 0.0000000 -0.5000000 -0.3681689 0.0000000 -0.5000000 to transmit 1 2 0.0001168 1 3 0.0001340 1 4 0.0001361 2 1 0.0001168 2 2 1.0011708 2 3 0.0013435 2 4 0.0013640 3 1 0.0001340 3 2 0.0013435 3 3 0.9989129 3 4 0.0003125 4 1 0.0001361 4 2 0.0013640 4 3 0.0003125 Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 0.22281 0.02195 1 --> 2 0.00077 0.75268 1 --> 3 0.00065 0.00047 1 --> 4 0.00036 0.00032 Total T_j, R_j = 0.22459 0.77542 2 --> 1 0.00077 0.55580 2 --> 2 0.24141 0.02243 2 --> 3 0.06567 0.04741 2 --> 4 0.03582 0.03186 Total T_j, R_j = 0.34367 0.65750 3 --> 1 0.00065 0.04671 3 --> 2 0.06500 0.00035 3 --> 3 0.22286 0.19155 3 --> 4 0.16300 0.30879 Total T_j, R_j = 0.45151 0.54740 4 --> 1 0.00035 0.03153 4 --> 2 0.03537 0.00024 4 --> 3 0.16324 0.30925 4 --> 4 0.09423 0.36570 Total T_j, R_j = 0.29319 0.70672 E-Ef(ev), T(x2 spins) = -0.5000000 2.6259371 Eigenchannel decomposition: # 1 -0.50000 0.01483 0.00022 0.02249 0.35365 0.62363 # 2 -0.50000 0.22340 0.99014 0.00986 0.00000 0.00000 # 3 -0.50000 0.30886 0.00871 0.87516 0.10669 0.00944 # 4 -0.50000 0.76589 0.00092 0.09249 0.53966 0.36693 --- E-Ef = -0.7000000 k = 0.0000000 0.0000000 --- ie = 13 ik = 1 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1418060 0.0000000 -0.7000000 -0.1418060 0.0000000 -0.7000000 0.1831361 0.0000000 -0.7000000 0.3487609 0.0000000 -0.7000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1418060 0.0000000 -0.7000000 0.1418060 0.0000000 -0.7000000 -0.1831361 0.0000000 -0.7000000 -0.3487609 0.0000000 -0.7000000 to transmit 1 2 0.0001288 1 3 0.0002616 1 4 0.0002451 2 1 0.0001288 2 2 1.0007855 2 3 0.0015953 2 4 0.0014944 3 1 0.0002616 3 2 0.0015953 3 3 0.9989987 3 4 0.0026163 4 1 0.0002451 4 2 0.0014944 4 3 0.0026163 4 4 1.0002201 Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 0.30102 0.05137 1 --> 2 0.00220 0.64120 1 --> 3 0.00116 0.00105 1 --> 4 0.00103 0.00099 Total T_j, R_j = 0.30542 0.69460 2 --> 1 0.00220 0.51075 2 --> 2 0.27793 0.05251 2 --> 3 0.04328 0.03903 2 --> 4 0.03835 0.03673 Total T_j, R_j = 0.36177 0.63902 3 --> 1 0.00115 0.03867 3 --> 2 0.04269 0.00070 3 --> 3 0.13102 0.34946 3 --> 4 0.18706 0.24825 Total T_j, R_j = 0.36192 0.63708 4 --> 1 0.00103 0.03691 4 --> 2 0.03820 0.00067 4 --> 3 0.18793 0.24810 4 --> 4 0.24478 0.24259 Total T_j, R_j = 0.47194 0.52828 E-Ef(ev), T(x2 spins) = -0.7000000 3.0021060 Eigenchannel decomposition: # 1 -0.70000 0.02971 0.00065 0.02429 0.53206 0.44299 # 2 -0.70000 0.30386 0.97381 0.02619 0.00000 0.00000 # 3 -0.70000 0.33106 0.02348 0.87285 0.08960 0.01407 # 4 -0.70000 0.83642 0.00206 0.07666 0.37834 0.54294 --- E-Ef = -0.8000000 k = 0.0000000 0.0000000 --- ie = 14 ik = 1 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1517179 0.0000000 -0.8000000 -0.1517179 0.0000000 -0.8000000 0.1629252 0.0000000 -0.8000000 0.3406350 0.0000000 -0.8000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1517179 0.0000000 -0.8000000 0.1517179 0.0000000 -0.8000000 -0.1629252 0.0000000 -0.8000000 -0.3406350 0.0000000 -0.8000000 to transmit 1 3 0.0003892 1 4 0.0004519 2 3 0.0019014 2 4 0.0022276 3 1 0.0003892 3 2 0.0019014 3 3 0.9979397 3 4 0.0027481 4 1 0.0004519 4 2 0.0022276 4 3 0.0027481 4 4 1.0020990 Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 0.34794 0.07380 1 --> 2 0.00221 0.56878 1 --> 3 0.00179 0.00173 1 --> 4 0.00226 0.00150 Total T_j, R_j = 0.35419 0.64581 2 --> 1 0.00222 0.46846 2 --> 2 0.27892 0.07526 2 --> 3 0.04303 0.04171 2 --> 4 0.05462 0.03580 Total T_j, R_j = 0.37879 0.62122 3 --> 1 0.00177 0.04165 3 --> 2 0.04268 0.00113 3 --> 3 0.09442 0.44390 3 --> 4 0.17429 0.19810 Total T_j, R_j = 0.31316 0.68478 4 --> 1 0.00228 0.03677 4 --> 2 0.05507 0.00100 4 --> 3 0.17626 0.19923 4 --> 4 0.34776 0.18372 Total T_j, R_j = 0.58138 0.42072 E-Ef(ev), T(x2 spins) = -0.8000000 3.2550516 Eigenchannel decomposition: # 1 -0.80000 0.03371 0.00126 0.03025 0.61987 0.34862 # 2 -0.80000 0.34702 0.03570 0.85467 0.08679 0.02284 # 3 -0.80000 0.35313 0.95993 0.04007 0.00000 0.00000 # 4 -0.80000 0.89366 0.00311 0.07501 0.29335 0.62854 --- E-Ef = -0.9000000 k = 0.0000000 0.0000000 --- ie = 15 ik = 1 Nchannels of the left tip = 6 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1397707 0.0000000 -0.9000000 -0.1614890 0.0000000 -0.9000000 -0.1614890 0.0000000 -0.9000000 0.3332583 0.0000000 -0.9000000 0.3820458 0.0000000 -0.9000000 0.3864532 0.0000000 -0.9000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1397707 0.0000000 -0.9000000 0.1614890 0.0000000 -0.9000000 0.1614890 0.0000000 -0.9000000 -0.3332583 0.0000000 -0.9000000 -0.3820458 0.0000000 -0.9000000 -0.3864532 0.0000000 -0.9000000 to transmit 1 1 0.9971653 1 2 0.0003708 1 3 0.0014845 1 4 0.0030607 1 6 0.0004992 2 1 0.0003708 2 3 0.0001016 2 4 0.0003394 2 5 0.0004617 2 6 0.0001441 3 1 0.0014845 3 2 0.0001016 3 3 1.0004318 3 4 0.0013586 3 5 0.0001141 3 6 0.0005809 4 1 0.0030607 4 2 0.0003394 4 3 0.0013586 4 4 1.0023166 4 6 0.0011999 5 2 0.0004617 5 3 0.0001141 6 1 0.0004992 6 2 0.0001441 6 3 0.0005809 6 4 0.0011999 6 6 1.0001131 Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 0.06837 0.53216 1 --> 2 0.00164 0.03415 1 --> 3 0.02622 0.00135 1 --> 4 0.17106 0.16124 1 --> 5 0.00000 0.00000 1 --> 6 0.00016 0.00082 Total T_j, R_j = 0.26745 0.72971 2 --> 1 0.00167 0.00213 2 --> 2 0.40363 0.09336 2 --> 3 0.00647 0.48046 2 --> 4 0.00281 0.00279 2 --> 5 0.00073 0.00556 2 --> 6 0.00004 0.00040 Total T_j, R_j = 0.41536 0.58470 3 --> 1 0.02682 0.03407 3 --> 2 0.00647 0.40010 3 --> 3 0.34049 0.09520 3 --> 4 0.04504 0.04473 3 --> 5 0.00005 0.00034 3 --> 6 0.00064 0.00649 Total T_j, R_j = 0.41950 0.58093 4 --> 1 0.17321 0.16346 4 --> 2 0.00282 0.04586 4 --> 3 0.04521 0.00181 4 --> 4 0.45954 0.10731 4 --> 5 0.00000 0.00000 4 --> 6 0.00003 0.00305 Total T_j, R_j = 0.68082 0.32150 5 --> 1 0.00000 0.00000 5 --> 2 0.00073 0.00023 5 --> 3 0.00005 0.00563 5 --> 4 0.00000 0.00000 5 --> 5 0.00003 0.99331 5 --> 6 0.00000 0.00000 Total T_j, R_j = 0.00081 0.99917 6 --> 1 0.00016 0.00084 6 --> 2 0.00004 0.00669 6 --> 3 0.00066 0.00027 6 --> 4 0.00004 0.00315 6 --> 5 0.00000 0.00000 6 --> 6 0.00003 0.98823 Total T_j, R_j = 0.00093 0.99918 E-Ef(ev), T(x2 spins) = -0.9000000 3.5697307 Eigenchannel decomposition: # 1 -0.90000 0.00002 0.00000 0.00178 0.00011 0.00000 0.99809 0.00001 # 2 -0.90000 0.00002 0.00019 0.00012 0.00196 0.00102 0.00001 0.99669 # 3 -0.90000 0.03530 0.69480 0.00150 0.02405 0.27856 0.00000 0.00109 # 4 -0.90000 0.37611 0.08452 0.05174 0.82921 0.03242 0.00000 0.00212 # 5 -0.90000 0.41587 0.00000 0.93949 0.05862 0.00000 0.00189 0.00000 # 6 -0.90000 0.95755 0.22049 0.00537 0.08606 0.68800 0.00000 0.00008 --- E-Ef = -1.0000000 k = 0.0000000 0.0000000 --- ie = 16 ik = 1 Nchannels of the left tip = 6 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1120129 0.0000000 -1.0000000 -0.1711697 0.0000000 -1.0000000 -0.1711697 0.0000000 -1.0000000 0.3242673 0.0000000 -1.0000000 0.3264703 0.0000000 -1.0000000 0.3276392 0.0000000 -1.0000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1120129 0.0000000 -1.0000000 0.1711697 0.0000000 -1.0000000 0.1711697 0.0000000 -1.0000000 -0.3242673 0.0000000 -1.0000000 -0.3264703 0.0000000 -1.0000000 -0.3276392 0.0000000 -1.0000000 to transmit 1 1 0.9963713 1 2 0.0003879 1 3 0.0012815 1 5 0.0027965 1 6 0.0003497 2 1 0.0003879 2 4 0.0006671 2 5 0.0003863 3 1 0.0012815 3 3 1.0003545 3 4 0.0002014 3 5 0.0012758 3 6 0.0003149 4 2 0.0006671 4 3 0.0002014 5 1 0.0027965 5 2 0.0003863 5 3 0.0012758 5 5 1.0032579 5 6 0.0008929 6 1 0.0003497 6 3 0.0003149 6 5 0.0008929 Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 0.06284 0.55800 1 --> 2 0.00212 0.03544 1 --> 3 0.02308 0.00202 1 --> 4 0.00000 0.00000 1 --> 5 0.16606 0.14324 1 --> 6 0.00025 0.00332 Total T_j, R_j = 0.25435 0.74202 2 --> 1 0.00216 0.00320 2 --> 2 0.45617 0.11667 2 --> 3 0.01078 0.39349 2 --> 4 0.00120 0.00701 2 --> 5 0.00429 0.00431 2 --> 6 0.00008 0.00072 Total T_j, R_j = 0.47468 0.52540 3 --> 1 0.02362 0.03494 3 --> 2 0.01078 0.33003 3 --> 3 0.37865 0.11887 3 --> 4 0.00011 0.00064 3 --> 5 0.04684 0.04703 3 --> 6 0.00087 0.00796 Total T_j, R_j = 0.46088 0.53948 4 --> 1 0.00000 0.00000 4 --> 2 0.00120 0.00041 4 --> 3 0.00011 0.00712 4 --> 4 0.00010 0.99100 4 --> 5 0.00000 0.00000 4 --> 6 0.00000 0.00000 Total T_j, R_j = 0.00141 0.99853 5 --> 1 0.16886 0.14644 5 --> 2 0.00431 0.04882 5 --> 3 0.04709 0.00278 5 --> 4 0.00000 0.00000 5 --> 5 0.49819 0.08359 5 --> 6 0.00011 0.00307 Total T_j, R_j = 0.71856 0.28470 6 --> 1 0.00025 0.00336 6 --> 2 0.00008 0.00819 6 --> 3 0.00089 0.00047 6 --> 4 0.00000 0.00000 6 --> 5 0.00010 0.00312 6 --> 6 0.00008 0.98349 Total T_j, R_j = 0.00141 0.99863 E-Ef(ev), T(x2 spins) = -1.0000000 3.8225769 Eigenchannel decomposition: # 1 -1.00000 0.00007 0.00128 0.00026 0.00292 0.00001 0.00059 0.99494 # 2 -1.00000 0.00007 0.00000 0.00257 0.00023 0.99719 0.00000 0.00001 # 3 -1.00000 0.03901 0.71477 0.00224 0.02443 0.00000 0.25646 0.00211 # 4 -1.00000 0.40449 0.09341 0.07198 0.78546 0.00000 0.04633 0.00282 # 5 -1.00000 0.47741 0.00000 0.91349 0.08371 0.00280 0.00000 0.00000 # 6 -1.00000 0.99023 0.19054 0.00946 0.10326 0.00000 0.69662 0.00012 T_tot 1.00000 0.23833E+01 T_tot 0.70000 0.19151E+01 T_tot 0.50000 0.10441E+01 T_tot 0.30000 0.22410E-03 T_tot 0.20000 0.10739E+01 T_tot 0.15000 0.38344E+01 T_tot 0.10000 0.46384E+01 T_tot 0.05000 0.51289E+01 T_tot 0.00000 0.54698E+01 T_tot -0.20000 0.50276E+01 T_tot -0.30000 0.50398E+01 T_tot -0.50000 0.52519E+01 T_tot -0.70000 0.60042E+01 T_tot -0.80000 0.65101E+01 T_tot -0.90000 0.71395E+01 T_tot -1.00000 0.76452E+01 PWCOND : 3m34.51s CPU 3m35.36s WALL init : 4.22s CPU 4.31s WALL ( 1 calls) poten : 0.04s CPU 0.04s WALL ( 2 calls) local : 15.09s CPU 15.15s WALL ( 1 calls) scatter_forw : 183.12s CPU 183.77s WALL ( 32 calls) compbs : 10.17s CPU 10.21s WALL ( 16 calls) compbs_2 : 8.12s CPU 8.15s WALL ( 16 calls) PWCOND/examples/example03/reference/AuwireU.scf.out0000644000077300007730000003607012341371504022604 0ustar giannozzgiannozz Program PWSCF v.5.0.2 (svn rev. 9398) starts on 24Oct2012 at 10:57:41 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 Serial version 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 G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 2701 1789 577 33063 17971 3265 bravais-lattice index = 6 lattice parameter (alat) = 15.0000 a.u. unit-cell volume = 1066.5000 (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 = 25.0000 Ry charge density cutoff = 150.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.6000 number of iterations used = 8 plain mixing Exchange-correlation = LDA ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 15.000000 celldm(2)= 0.000000 celldm(3)= 0.316000 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 0.316000 ) 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 3.164557 ) PseudoPot. # 1 for Au read from file: /home/sclauzero/Codes/espresso/SVN/serial/pseudo/Au.pz-rrkjus_aewfc.UPF MD5 check sum: a6a73ca633fd0b71782ee3cea1e65e2b Pseudo is Ultrasoft, Zval = 11.0 Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution) Using radial grid of 1279 points, 3 beta functions with: l(1) = 1 l(2) = 2 l(3) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Au 11.00 196.96600 Au( 1.00) Simplified LDA+U calculation (l_max = 2) with parameters (eV): atomic species L U alpha J0 beta Au 2 3.0000 0.0000 0.0000 0.0000 16 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Au tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 13 Methfessel-Paxton smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0800000 k( 2) = ( 0.0000000 0.0000000 0.1265823), wk = 0.1600000 k( 3) = ( 0.0000000 0.0000000 0.2531646), wk = 0.1600000 k( 4) = ( 0.0000000 0.0000000 0.3797468), wk = 0.1600000 k( 5) = ( 0.0000000 0.0000000 0.5063291), wk = 0.1600000 k( 6) = ( 0.0000000 0.0000000 0.6329114), wk = 0.1600000 k( 7) = ( 0.0000000 0.0000000 0.7594937), wk = 0.1600000 k( 8) = ( 0.0000000 0.0000000 0.8860759), wk = 0.1600000 k( 9) = ( 0.0000000 0.0000000 1.0126582), wk = 0.1600000 k( 10) = ( 0.0000000 0.0000000 1.1392405), wk = 0.1600000 k( 11) = ( 0.0000000 0.0000000 1.2658228), wk = 0.1600000 k( 12) = ( 0.0000000 0.0000000 1.3924051), wk = 0.1600000 k( 13) = ( 0.0000000 0.0000000 1.5189873), wk = 0.1600000 Dense grid: 33063 G-vectors FFT dimensions: ( 60, 60, 20) Smooth grid: 17971 G-vectors FFT dimensions: ( 48, 48, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.35 Mb ( 2267, 10) NL pseudopotentials 0.45 Mb ( 2267, 13) Each V/rho on FFT grid 1.10 Mb ( 72000) Each G-vector array 0.25 Mb ( 33063) G-vector shells 0.02 Mb ( 1971) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.38 Mb ( 2267, 40) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.00 Mb ( 13, 10) Arrays for rho mixing 8.79 Mb ( 72000, 8) Initial potential from superposition of free atoms starting charge 10.99992, renormalised to 11.00000 negative rho (up, down): 0.809E-05 0.000E+00 Number of +U iterations with fixed ns = 0 Starting occupations: --- enter write_ns --- LDA+U parameters: U( 1) = 3.00000000 alpha( 1) = 0.00000000 atom 1 Tr[ns(na)] = 10.00000 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 N of occupied +U levels = 10.0000000 --- exit write_ns --- Beta functions used for LDA+U Projector Starting wfc are 9 randomized atomic wfcs total cpu time spent up to now is 1.0 secs per-process dynamical memory: 19.5 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.8 --- enter write_ns --- LDA+U parameters: U( 1) = 3.00000000 alpha( 1) = 0.00000000 atom 1 Tr[ns(na)] = 8.89911 eigenvalues: 0.866 0.894 0.894 0.897 0.897 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 0.430 0.570 0.000 0.000 0.000 0.570 0.430 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.866 0.000 0.000 0.000 0.000 0.000 0.894 0.000 0.000 0.000 0.000 0.000 0.894 0.000 0.000 0.000 0.000 0.000 0.897 0.000 0.000 0.000 0.000 0.000 0.897 N of occupied +U levels = 8.8991097 --- exit write_ns --- Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.16E-04, avg # of iterations = 3.2 negative rho (up, down): 0.734E-05 0.000E+00 total cpu time spent up to now is 2.6 secs total energy = -66.53150855 Ry Harris-Foulkes estimate = -66.52484157 Ry estimated scf accuracy < 0.01277084 Ry iteration # 2 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 1.16E-04, avg # of iterations = 2.0 negative rho (up, down): 0.854E-05 0.000E+00 total cpu time spent up to now is 3.4 secs total energy = -66.53576390 Ry Harris-Foulkes estimate = -66.53609407 Ry estimated scf accuracy < 0.00118873 Ry iteration # 3 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 1.08E-05, avg # of iterations = 2.5 negative rho (up, down): 0.791E-05 0.000E+00 total cpu time spent up to now is 4.1 secs total energy = -66.53600323 Ry Harris-Foulkes estimate = -66.53595335 Ry estimated scf accuracy < 0.00011474 Ry iteration # 4 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 1.04E-06, avg # of iterations = 1.9 negative rho (up, down): 0.778E-05 0.000E+00 total cpu time spent up to now is 4.8 secs total energy = -66.53601919 Ry Harris-Foulkes estimate = -66.53601311 Ry estimated scf accuracy < 0.00000764 Ry iteration # 5 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 6.95E-08, avg # of iterations = 1.5 negative rho (up, down): 0.784E-05 0.000E+00 total cpu time spent up to now is 5.5 secs total energy = -66.53601962 Ry Harris-Foulkes estimate = -66.53601963 Ry estimated scf accuracy < 0.00000043 Ry iteration # 6 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 3.88E-09, avg # of iterations = 2.0 negative rho (up, down): 0.791E-05 0.000E+00 total cpu time spent up to now is 6.2 secs total energy = -66.53601967 Ry Harris-Foulkes estimate = -66.53601966 Ry estimated scf accuracy < 0.00000003 Ry iteration # 7 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 2.46E-10, avg # of iterations = 2.0 negative rho (up, down): 0.793E-05 0.000E+00 total cpu time spent up to now is 6.9 secs End of self-consistent calculation --- enter write_ns --- LDA+U parameters: U( 1) = 3.00000000 alpha( 1) = 0.00000000 atom 1 Tr[ns(na)] = 8.72295 eigenvalues: 0.848 0.875 0.875 0.881 0.882 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 0.415 0.585 0.000 0.000 0.000 0.585 0.415 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.848 0.000 0.000 0.000 0.000 0.000 0.875 0.000 0.000 0.000 0.000 0.000 0.875 0.000 0.000 0.000 0.000 0.000 0.881 0.000 0.000 0.000 0.000 0.000 0.882 N of occupied +U levels = 8.7229541 --- exit write_ns --- k = 0.0000 0.0000 0.0000 ( 2267 PWs) bands (ev): -10.1863 -6.5251 -6.5246 -5.6480 -4.8715 -4.8715 -0.1707 -0.1707 1.7483 3.0090 k = 0.0000 0.0000 0.1266 ( 2255 PWs) bands (ev): -10.1024 -6.5155 -6.5150 -5.6230 -4.9514 -4.9514 -0.0922 -0.0922 1.7851 3.0457 k = 0.0000 0.0000 0.2532 ( 2239 PWs) bands (ev): -9.8536 -6.4870 -6.4866 -5.5480 -5.1744 -5.1744 0.1294 0.1294 1.8955 3.1557 k = 0.0000 0.0000 0.3797 ( 2227 PWs) bands (ev): -9.4464 -6.4413 -6.4409 -5.5000 -5.5000 -5.4224 0.4632 0.4632 2.0795 3.3390 k = 0.0000 0.0000 0.5063 ( 2227 PWs) bands (ev): -8.8941 -6.3814 -6.3808 -5.8842 -5.8842 -5.2445 0.8801 0.8801 2.3375 3.5958 k = 0.0000 0.0000 0.6329 ( 2227 PWs) bands (ev): -8.2176 -6.3107 -6.3099 -6.2902 -6.2902 -5.0075 1.3611 1.3611 2.6697 3.9260 k = 0.0000 0.0000 0.7595 ( 2244 PWs) bands (ev): -7.4563 -6.6915 -6.6915 -6.2323 -6.2318 -4.6934 1.8960 1.8960 3.0768 4.3298 k = 0.0000 0.0000 0.8861 ( 2256 PWs) bands (ev): -7.0656 -7.0656 -6.6784 -6.1520 -6.1514 -4.2589 2.4800 2.4800 3.5600 4.8073 k = 0.0000 0.0000 1.0127 ( 2252 PWs) bands (ev): -7.3971 -7.3971 -6.0741 -6.0731 -5.9893 -3.6292 3.1097 3.1098 4.1206 5.3586 k = 0.0000 0.0000 1.1392 ( 2244 PWs) bands (ev): -7.6752 -7.6752 -6.0037 -6.0023 -5.4754 -2.7542 3.7793 3.7793 4.7601 5.9838 k = 0.0000 0.0000 1.2658 ( 2252 PWs) bands (ev): -7.8911 -7.8911 -5.9464 -5.9449 -5.1362 -1.6811 4.4735 4.4736 5.4008 5.5640 k = 0.0000 0.0000 1.3924 ( 2240 PWs) bands (ev): -8.0379 -8.0379 -5.9059 -5.9036 -4.9301 -0.5219 4.1617 5.1474 5.1474 6.2988 k = 0.0000 0.0000 1.5190 ( 2240 PWs) bands (ev): -8.1121 -8.1121 -5.8848 -5.8819 -4.8327 0.4868 3.0908 5.6513 5.6513 7.1823 the Fermi energy is -4.6663 ev ! total energy = -66.53601967 Ry Harris-Foulkes estimate = -66.53601967 Ry estimated scf accuracy < 3.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -93.63335720 Ry hartree contribution = 51.29343418 Ry xc contribution = -10.30672880 Ry ewald contribution = -14.01207428 Ry Hubbard energy = 0.12263992 Ry smearing contrib. (-TS) = 0.00006651 Ry convergence has been achieved in 7 iterations Writing output data file AuwireU.save init_run : 0.89s CPU 0.90s WALL ( 1 calls) electrons : 5.68s CPU 5.83s WALL ( 1 calls) Called by init_run: wfcinit : 0.18s CPU 0.19s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 3.90s CPU 3.95s WALL ( 8 calls) sum_band : 1.29s CPU 1.34s WALL ( 8 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 8 calls) newd : 0.41s CPU 0.45s WALL ( 8 calls) mix_rho : 0.04s CPU 0.04s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.17s WALL ( 325 calls) cegterg : 3.69s CPU 3.72s WALL ( 104 calls) Called by *egterg: h_psi : 3.20s CPU 3.22s WALL ( 401 calls) s_psi : 0.07s CPU 0.08s WALL ( 401 calls) g_psi : 0.08s CPU 0.08s WALL ( 284 calls) cdiaghg : 0.06s CPU 0.07s WALL ( 375 calls) Called by h_psi: add_vuspsi : 0.08s CPU 0.08s WALL ( 401 calls) General routines calbec : 0.12s CPU 0.12s WALL ( 609 calls) fft : 0.11s CPU 0.11s WALL ( 71 calls) ffts : 0.02s CPU 0.02s WALL ( 16 calls) fftw : 3.21s CPU 3.24s WALL ( 6306 calls) interpolate : 0.05s CPU 0.05s WALL ( 16 calls) davcio : 0.00s CPU 0.04s WALL ( 429 calls) Hubbard U routines new_ns : 0.08s CPU 0.09s WALL ( 8 calls) PWSCF : 6.73s CPU 6.94s WALL This run was terminated on: 10:57:48 24Oct2012 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PWCOND/examples/example03/reference/plot_results.gnu0000644000077300007730000000355112341371504023170 0ustar giannozzgiannozz## # Script to visualize the results of the DFT+U PWcond example ## set style line 11 lt 1 lc rgbcolor 'blue' lw 2 pt 6 set style line 12 lt 2 lc rgbcolor 'cyan' lw 1 pt 6 set style line 21 lt 1 lc rgbcolor 'red' lw 2 pt 2 set style line 22 lt 2 lc rgbcolor 'magenta' lw 1 pt 2 set style arrow 1 nohead lt 3 lc rgbcolor 'dark-green' lw 1.5 set style arrow 2 nohead lt 1 lc rgbcolor 'black' lw 1 #1. compare CBS of Au chain within LDA and LDA+U set key center right set xlabel 'Re(k_z)' set label 'Im(k_z)=0' at 0.02, -2.5 left set label 'Im(k_z)' at first -0.25, screen 0.03 center set label 'Re(k_z)=0' at -0.02, -2.5 right set label 'Re(k_z)+Im(k_z)' at 0.75, screen 0.03 center set label 'Re(k_z)=0.5' at 0.52, -2.5 left set ylabel 'E - E_F (eV)' set arrow from graph 0,first 0 to graph 1, first 0 as 1 set arrow from 0,graph 0 to 0,graph 1 as 2 set arrow from 0.5,graph 0 to 0.5,graph 1 as 2 set xrange [-0.5:1.0] plot '< awk "{if(\$1>0.0) print}" bands.Auwire.re' w p ls 11 title 'U=0',\ 'bands.Auwire.im' w p ls 11 notitle,\ '< awk "{if(\$1>0.0) print}" bandsU.Auwire.re' w p ls 21 title 'U=3',\ 'bandsU.Auwire.im' w p ls 21 notitle unset arrow unset label pause -1 "Hit return to continue" ## extract the number of channels ! echo "# channels" > nch.tmp ! grep Nchannels COatAuwire.cond.out | cut -d\= -f2 >> nch.tmp ! echo "# channels" > nchU.tmp ! grep Nchannels COatAuwireU.cond.out | cut -d\= -f2 >> nchU.tmp #2. compare the ballistic transmission for CO@Au chain set xlabel 'E - E_F (eV)' set ylabel 'Transmittance' set arrow from 0,graph 0 to 0,graph 1 as 1 set xrange [-1.0:1.0] plot 'trans.AuwireCO' u 1:(0.5*$2) w lp ls 11 title 'T(U=0)', \ '< paste trans.AuwireCO nch.tmp' u 1:3 w lp ls 12 title 'N(U=0)', \ 'transU.AuwireCO' u 1:(0.5*$2) w lp ls 21 title 'T(U=3)',\ '< paste transU.AuwireCO nchU.tmp' u 1:3 w lp ls 22 title 'N(U=3)' PWCOND/examples/example03/reference/COatAuwire.scf.out0000644000077300007730000004013612341371504023224 0ustar giannozzgiannozz Program PWSCF v.5.0.2 (svn rev. 9398) starts on 24Oct2012 at 10:59:37 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 Serial version 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 file C.pz-rrkjus.UPF: wavefunction(s) 2S renormalized file O.pz-rrkjus.UPF: wavefunction(s) 2S renormalized G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 2701 1789 481 198643 107943 14943 bravais-lattice index = 6 lattice parameter (alat) = 15.0000 a.u. unit-cell volume = 6399.0000 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 76.00 number of Kohn-Sham states= 46 kinetic-energy cutoff = 25.0000 Ry charge density cutoff = 150.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.6000 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)= 1.896000 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 1.896000 ) 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 0.527426 ) PseudoPot. # 1 for Au read from file: /home/sclauzero/Codes/espresso/SVN/serial/pseudo/Au.pz-rrkjus_aewfc.UPF MD5 check sum: a6a73ca633fd0b71782ee3cea1e65e2b Pseudo is Ultrasoft, Zval = 11.0 Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution) Using radial grid of 1279 points, 3 beta functions with: l(1) = 1 l(2) = 2 l(3) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /home/sclauzero/Codes/espresso/SVN/serial/pseudo/C.pz-rrkjus.UPF MD5 check sum: a648be5dbf3fafdfb4e35f5396849845 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 PseudoPot. # 3 for O read from file: /home/sclauzero/Codes/espresso/SVN/serial/pseudo/O.pz-rrkjus.UPF MD5 check sum: 24fb942a68ef5d262e498166c462ef4a 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 Au 11.00 196.96600 Au( 1.00) C 4.00 12.01070 C ( 1.00) O 6.00 15.99940 O ( 1.00) 4 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 C tau( 1) = ( 0.2383575 0.0000000 0.9480000 ) 2 O tau( 2) = ( 0.3813467 0.0000000 0.9480000 ) 3 Au tau( 3) = ( 0.0000000 0.0000000 0.0000000 ) 4 Au tau( 4) = ( 0.0000000 0.0000000 0.3160000 ) 5 Au tau( 5) = ( 0.0000000 0.0000000 0.6320000 ) 6 Au tau( 6) = ( 0.0000000 0.0000000 0.9480000 ) 7 Au tau( 7) = ( 0.0000000 0.0000000 1.2640000 ) 8 Au tau( 8) = ( 0.0000000 0.0000000 1.5800000 ) number of k points= 2 Methfessel-Paxton smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.0659283), wk = 1.0000000 k( 2) = ( 0.2500000 0.2500000 0.1977848), wk = 1.0000000 Dense grid: 198643 G-vectors FFT dimensions: ( 60, 60, 120) Smooth grid: 107943 G-vectors FFT dimensions: ( 48, 48, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 9.49 Mb ( 13525, 46) NL pseudopotentials 19.40 Mb ( 13525, 94) Each V/rho on FFT grid 6.59 Mb ( 432000) Each G-vector array 1.52 Mb ( 198643) G-vector shells 0.08 Mb ( 11097) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 37.97 Mb ( 13525, 184) Each subspace H/S matrix 0.52 Mb ( 184, 184) Each matrix 0.07 Mb ( 94, 46) Arrays for rho mixing 52.73 Mb ( 432000, 8) Initial potential from superposition of free atoms Check: negative starting charge= -0.002638 starting charge 75.99948, renormalised to 76.00000 negative rho (up, down): 0.264E-02 0.000E+00 Starting wfc are 62 randomized atomic wfcs total cpu time spent up to now is 6.1 secs per-process dynamical memory: 134.7 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 0.293E-02 0.000E+00 total cpu time spent up to now is 13.7 secs total energy = -442.42019469 Ry Harris-Foulkes estimate = -443.52329811 Ry estimated scf accuracy < 1.49029136 Ry iteration # 2 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 1.96E-03, avg # of iterations = 3.0 negative rho (up, down): 0.483E-02 0.000E+00 total cpu time spent up to now is 22.4 secs total energy = -441.33200196 Ry Harris-Foulkes estimate = -444.95177407 Ry estimated scf accuracy < 18.51471565 Ry iteration # 3 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 1.96E-03, avg # of iterations = 5.0 negative rho (up, down): 0.597E-02 0.000E+00 total cpu time spent up to now is 30.9 secs total energy = -443.10855095 Ry Harris-Foulkes estimate = -443.68443011 Ry estimated scf accuracy < 1.60689119 Ry iteration # 4 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 1.96E-03, avg # of iterations = 2.0 negative rho (up, down): 0.398E-02 0.000E+00 total cpu time spent up to now is 37.8 secs total energy = -443.26707150 Ry Harris-Foulkes estimate = -443.30540038 Ry estimated scf accuracy < 0.15586045 Ry iteration # 5 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 2.05E-04, avg # of iterations = 4.0 negative rho (up, down): 0.360E-02 0.000E+00 total cpu time spent up to now is 45.6 secs total energy = -443.26202805 Ry Harris-Foulkes estimate = -443.28208550 Ry estimated scf accuracy < 0.05606070 Ry iteration # 6 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 7.38E-05, avg # of iterations = 2.0 negative rho (up, down): 0.344E-02 0.000E+00 total cpu time spent up to now is 53.0 secs total energy = -443.26900323 Ry Harris-Foulkes estimate = -443.27033580 Ry estimated scf accuracy < 0.00471925 Ry iteration # 7 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 6.21E-06, avg # of iterations = 4.5 negative rho (up, down): 0.343E-02 0.000E+00 total cpu time spent up to now is 60.9 secs total energy = -443.26946179 Ry Harris-Foulkes estimate = -443.27010421 Ry estimated scf accuracy < 0.00220911 Ry iteration # 8 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 2.91E-06, avg # of iterations = 1.0 negative rho (up, down): 0.343E-02 0.000E+00 total cpu time spent up to now is 67.7 secs total energy = -443.26973288 Ry Harris-Foulkes estimate = -443.26977285 Ry estimated scf accuracy < 0.00023532 Ry iteration # 9 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 3.10E-07, avg # of iterations = 2.0 negative rho (up, down): 0.343E-02 0.000E+00 total cpu time spent up to now is 75.1 secs total energy = -443.26973185 Ry Harris-Foulkes estimate = -443.26977180 Ry estimated scf accuracy < 0.00011598 Ry iteration # 10 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 1.53E-07, avg # of iterations = 2.0 negative rho (up, down): 0.343E-02 0.000E+00 total cpu time spent up to now is 82.5 secs total energy = -443.26974261 Ry Harris-Foulkes estimate = -443.26974719 Ry estimated scf accuracy < 0.00001024 Ry iteration # 11 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 1.35E-08, avg # of iterations = 2.5 negative rho (up, down): 0.343E-02 0.000E+00 total cpu time spent up to now is 90.8 secs total energy = -443.26974371 Ry Harris-Foulkes estimate = -443.26974831 Ry estimated scf accuracy < 0.00001076 Ry iteration # 12 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 1.35E-08, avg # of iterations = 2.0 negative rho (up, down): 0.343E-02 0.000E+00 total cpu time spent up to now is 98.1 secs total energy = -443.26974578 Ry Harris-Foulkes estimate = -443.26974620 Ry estimated scf accuracy < 0.00000209 Ry iteration # 13 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 2.75E-09, avg # of iterations = 1.0 negative rho (up, down): 0.343E-02 0.000E+00 total cpu time spent up to now is 104.9 secs total energy = -443.26974600 Ry Harris-Foulkes estimate = -443.26974600 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 2.51E-11, avg # of iterations = 3.0 negative rho (up, down): 0.343E-02 0.000E+00 total cpu time spent up to now is 113.3 secs End of self-consistent calculation k = 0.2500 0.2500 0.0659 ( 13525 PWs) bands (ev): -28.5885 -14.3430 -12.0314 -11.4344 -11.3980 -10.1563 -8.9265 -8.5906 -8.3168 -8.3120 -7.9273 -7.2925 -6.7623 -6.7015 -6.5423 -6.4694 -5.5775 -5.4988 -5.4270 -5.3711 -5.3605 -5.3544 -5.3475 -5.0718 -5.0325 -5.0318 -4.9746 -4.9558 -4.9143 -4.9110 -4.9068 -4.7144 -4.5381 -4.5374 -4.2693 -3.9607 -3.8797 -3.8646 -3.6130 -2.8572 -2.0405 -1.2447 0.1694 0.3895 0.6875 0.8746 k = 0.2500 0.2500 0.1978 ( 13496 PWs) bands (ev): -28.5884 -14.3429 -12.0311 -11.4334 -11.3975 -10.1101 -8.9443 -8.9124 -8.3167 -8.3107 -7.3655 -7.1412 -6.8412 -6.8031 -6.3563 -6.2663 -6.2342 -5.8096 -5.7223 -5.3807 -5.3692 -5.3493 -5.3377 -5.0443 -5.0345 -5.0297 -4.9261 -4.9097 -4.8877 -4.7716 -4.6643 -4.5386 -4.5370 -4.4800 -4.3779 -4.0872 -3.9806 -3.9792 -3.5447 -2.3001 -2.0293 -1.1693 -0.0695 0.2989 0.4511 0.5448 the Fermi energy is -3.7635 ev ! total energy = -443.26974600 Ry Harris-Foulkes estimate = -443.26974601 Ry estimated scf accuracy < 3.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -654.06694916 Ry hartree contribution = 353.92408106 Ry xc contribution = -71.57432578 Ry ewald contribution = -71.55550928 Ry smearing contrib. (-TS) = 0.00295715 Ry convergence has been achieved in 14 iterations Forces acting on atoms (Ry/au): atom 1 type 2 force = -0.01161025 0.00000000 0.00000000 atom 2 type 3 force = 0.01193461 0.00000000 0.00000000 atom 3 type 1 force = -0.00975975 0.00000000 0.00000000 atom 4 type 1 force = 0.00022449 0.00000000 0.00487884 atom 5 type 1 force = 0.00411060 0.00000000 -0.01889423 atom 6 type 1 force = 0.00076521 0.00000000 0.00000000 atom 7 type 1 force = 0.00411060 0.00000000 0.01889423 atom 8 type 1 force = 0.00022449 0.00000000 -0.00487884 Total force = 0.034184 Total SCF correction = 0.000207 Writing output data file Auwire_CO.save init_run : 5.86s CPU 5.97s WALL ( 1 calls) electrons : 104.41s CPU 107.18s WALL ( 1 calls) forces : 3.77s CPU 3.82s WALL ( 1 calls) Called by init_run: wfcinit : 2.09s CPU 2.13s WALL ( 1 calls) potinit : 0.71s CPU 0.72s WALL ( 1 calls) Called by electrons: c_bands : 56.84s CPU 58.54s WALL ( 14 calls) sum_band : 26.96s CPU 27.57s WALL ( 14 calls) v_of_rho : 0.68s CPU 0.69s WALL ( 15 calls) newd : 19.77s CPU 20.20s WALL ( 15 calls) mix_rho : 0.79s CPU 0.81s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.58s CPU 0.59s WALL ( 60 calls) cegterg : 54.88s CPU 56.40s WALL ( 28 calls) Called by *egterg: h_psi : 43.98s CPU 44.26s WALL ( 104 calls) s_psi : 2.82s CPU 2.85s WALL ( 104 calls) g_psi : 0.56s CPU 0.57s WALL ( 74 calls) cdiaghg : 0.47s CPU 0.47s WALL ( 102 calls) Called by h_psi: add_vuspsi : 2.82s CPU 2.84s WALL ( 104 calls) General routines calbec : 3.97s CPU 3.99s WALL ( 134 calls) fft : 1.73s CPU 1.73s WALL ( 133 calls) ffts : 0.23s CPU 0.23s WALL ( 29 calls) fftw : 41.82s CPU 42.14s WALL ( 7702 calls) interpolate : 0.69s CPU 0.70s WALL ( 29 calls) davcio : 0.00s CPU 0.26s WALL ( 88 calls) PWSCF : 1m54.27s CPU 1m57.26s WALL This run was terminated on: 11: 1:34 24Oct2012 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PWCOND/examples/example03/reference/COatAuwireU.scf.out0000644000077300007730000006212712341371504023355 0ustar giannozzgiannozz Program PWSCF v.5.0.2 (svn rev. 9398) starts on 24Oct2012 at 11: 5:17 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 Serial version 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 file C.pz-rrkjus.UPF: wavefunction(s) 2S renormalized file O.pz-rrkjus.UPF: wavefunction(s) 2S renormalized G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 2701 1789 481 198643 107943 14943 bravais-lattice index = 6 lattice parameter (alat) = 15.0000 a.u. unit-cell volume = 6399.0000 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 76.00 number of Kohn-Sham states= 46 kinetic-energy cutoff = 25.0000 Ry charge density cutoff = 150.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.6000 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)= 1.896000 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 1.896000 ) 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 0.527426 ) PseudoPot. # 1 for Au read from file: /home/sclauzero/Codes/espresso/SVN/serial/pseudo/Au.pz-rrkjus_aewfc.UPF MD5 check sum: a6a73ca633fd0b71782ee3cea1e65e2b Pseudo is Ultrasoft, Zval = 11.0 Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution) Using radial grid of 1279 points, 3 beta functions with: l(1) = 1 l(2) = 2 l(3) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /home/sclauzero/Codes/espresso/SVN/serial/pseudo/C.pz-rrkjus.UPF MD5 check sum: a648be5dbf3fafdfb4e35f5396849845 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 PseudoPot. # 3 for O read from file: /home/sclauzero/Codes/espresso/SVN/serial/pseudo/O.pz-rrkjus.UPF MD5 check sum: 24fb942a68ef5d262e498166c462ef4a 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 Au 11.00 196.96600 Au( 1.00) C 4.00 12.01070 C ( 1.00) O 6.00 15.99940 O ( 1.00) Simplified LDA+U calculation (l_max = 2) with parameters (eV): atomic species L U alpha J0 beta Au 2 3.0000 0.0000 0.0000 0.0000 4 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 C tau( 1) = ( 0.2383575 0.0000000 0.9480000 ) 2 O tau( 2) = ( 0.3813467 0.0000000 0.9480000 ) 3 Au tau( 3) = ( 0.0000000 0.0000000 0.0000000 ) 4 Au tau( 4) = ( 0.0000000 0.0000000 0.3160000 ) 5 Au tau( 5) = ( 0.0000000 0.0000000 0.6320000 ) 6 Au tau( 6) = ( 0.0000000 0.0000000 0.9480000 ) 7 Au tau( 7) = ( 0.0000000 0.0000000 1.2640000 ) 8 Au tau( 8) = ( 0.0000000 0.0000000 1.5800000 ) number of k points= 2 Methfessel-Paxton smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.0659283), wk = 1.0000000 k( 2) = ( 0.2500000 0.2500000 0.1977848), wk = 1.0000000 Dense grid: 198643 G-vectors FFT dimensions: ( 60, 60, 120) Smooth grid: 107943 G-vectors FFT dimensions: ( 48, 48, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 9.49 Mb ( 13525, 46) NL pseudopotentials 19.40 Mb ( 13525, 94) Each V/rho on FFT grid 6.59 Mb ( 432000) Each G-vector array 1.52 Mb ( 198643) G-vector shells 0.08 Mb ( 11097) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 37.97 Mb ( 13525, 184) Each subspace H/S matrix 0.52 Mb ( 184, 184) Each matrix 0.07 Mb ( 94, 46) Arrays for rho mixing 52.73 Mb ( 432000, 8) Initial potential from superposition of free atoms Check: negative starting charge= -0.002638 starting charge 75.99948, renormalised to 76.00000 negative rho (up, down): 0.264E-02 0.000E+00 Number of +U iterations with fixed ns = 0 Starting occupations: --- enter write_ns --- LDA+U parameters: U( 1) = 3.00000000 alpha( 1) = 0.00000000 atom 3 Tr[ns(na)] = 10.00000 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 atom 4 Tr[ns(na)] = 10.00000 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 atom 5 Tr[ns(na)] = 10.00000 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 atom 6 Tr[ns(na)] = 10.00000 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 atom 7 Tr[ns(na)] = 10.00000 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 atom 8 Tr[ns(na)] = 10.00000 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 N of occupied +U levels = 60.0000000 --- exit write_ns --- Beta functions used for LDA+U Projector Starting wfc are 62 randomized atomic wfcs total cpu time spent up to now is 6.1 secs per-process dynamical memory: 134.9 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 --- enter write_ns --- LDA+U parameters: U( 1) = 3.00000000 alpha( 1) = 0.00000000 atom 3 Tr[ns(na)] = 8.87323 eigenvalues: 0.865 0.891 0.891 0.895 0.895 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 0.000 occupations: 0.865 0.000 0.000 0.000 0.000 0.000 0.891 0.000 0.000 0.000 0.000 0.000 0.891 0.000 0.000 0.000 0.000 0.000 0.895 0.000 0.000 0.000 0.000 0.000 0.895 atom 4 Tr[ns(na)] = 8.87091 eigenvalues: 0.865 0.890 0.891 0.895 0.895 eigenvectors: 0.998 0.002 0.000 0.000 0.000 0.002 0.998 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 0.000 occupations: 0.865 -0.001 0.000 0.000 0.000 -0.001 0.890 0.000 0.000 0.000 0.000 0.000 0.891 0.000 0.000 0.000 0.000 0.000 0.895 0.000 0.000 0.000 0.000 0.000 0.895 atom 5 Tr[ns(na)] = 8.85173 eigenvalues: 0.861 0.886 0.889 0.894 0.895 eigenvectors: 0.984 0.015 0.000 0.001 0.000 0.015 0.984 0.000 0.001 0.000 0.000 0.000 1.000 0.000 0.000 0.001 0.001 0.000 0.999 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.862 0.003 0.000 0.001 0.000 0.003 0.886 0.000 0.000 0.000 0.000 0.000 0.889 0.000 0.000 0.001 0.000 0.000 0.894 0.000 0.000 0.000 0.000 0.000 0.895 atom 6 Tr[ns(na)] = 8.22818 eigenvalues: 0.702 0.818 0.823 0.880 0.891 eigenvectors: 0.579 0.000 0.000 0.421 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.421 0.000 0.000 0.579 0.000 0.000 1.000 0.000 0.000 0.000 occupations: 0.777 0.000 0.000 0.088 0.000 0.000 0.823 0.000 0.000 0.000 0.000 0.000 0.891 0.000 0.000 0.088 0.000 0.000 0.805 0.000 0.000 0.000 0.000 0.000 0.818 atom 7 Tr[ns(na)] = 8.85173 eigenvalues: 0.861 0.886 0.889 0.894 0.895 eigenvectors: 0.984 0.015 0.000 0.001 0.000 0.015 0.984 0.000 0.001 0.000 0.000 0.000 1.000 0.000 0.000 0.001 0.001 0.000 0.999 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.862 -0.003 0.000 0.001 0.000 -0.003 0.886 0.000 0.000 0.000 0.000 0.000 0.889 0.000 0.000 0.001 0.000 0.000 0.894 0.000 0.000 0.000 0.000 0.000 0.895 atom 8 Tr[ns(na)] = 8.87091 eigenvalues: 0.865 0.890 0.891 0.895 0.895 eigenvectors: 0.998 0.002 0.000 0.000 0.000 0.002 0.998 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 0.000 occupations: 0.865 0.001 0.000 0.000 0.000 0.001 0.890 0.000 0.000 0.000 0.000 0.000 0.891 0.000 0.000 0.000 0.000 0.000 0.895 0.000 0.000 0.000 0.000 0.000 0.895 N of occupied +U levels = 52.5466742 --- exit write_ns --- negative rho (up, down): 0.321E-02 0.000E+00 total cpu time spent up to now is 13.9 secs total energy = -441.86439275 Ry Harris-Foulkes estimate = -442.48834370 Ry estimated scf accuracy < 1.01547967 Ry iteration # 2 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 1.34E-03, avg # of iterations = 4.0 negative rho (up, down): 0.464E-02 0.000E+00 total cpu time spent up to now is 22.7 secs total energy = -440.94506860 Ry Harris-Foulkes estimate = -443.36445194 Ry estimated scf accuracy < 12.25644725 Ry iteration # 3 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 1.34E-03, avg # of iterations = 5.5 negative rho (up, down): 0.499E-02 0.000E+00 total cpu time spent up to now is 31.2 secs total energy = -442.30896771 Ry Harris-Foulkes estimate = -442.59305282 Ry estimated scf accuracy < 0.77992648 Ry iteration # 4 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 1.03E-03, avg # of iterations = 2.0 negative rho (up, down): 0.373E-02 0.000E+00 total cpu time spent up to now is 38.4 secs total energy = -442.39106779 Ry Harris-Foulkes estimate = -442.41081755 Ry estimated scf accuracy < 0.09347070 Ry iteration # 5 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 1.23E-04, avg # of iterations = 4.0 negative rho (up, down): 0.358E-02 0.000E+00 total cpu time spent up to now is 46.1 secs total energy = -442.39003022 Ry Harris-Foulkes estimate = -442.39962737 Ry estimated scf accuracy < 0.03863254 Ry iteration # 6 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 5.08E-05, avg # of iterations = 2.0 negative rho (up, down): 0.352E-02 0.000E+00 total cpu time spent up to now is 53.1 secs total energy = -442.39233627 Ry Harris-Foulkes estimate = -442.39374459 Ry estimated scf accuracy < 0.00475256 Ry iteration # 7 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 6.25E-06, avg # of iterations = 4.0 negative rho (up, down): 0.349E-02 0.000E+00 total cpu time spent up to now is 61.0 secs total energy = -442.39290022 Ry Harris-Foulkes estimate = -442.39305435 Ry estimated scf accuracy < 0.00081995 Ry iteration # 8 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 1.08E-06, avg # of iterations = 3.0 negative rho (up, down): 0.349E-02 0.000E+00 total cpu time spent up to now is 68.2 secs total energy = -442.39297117 Ry Harris-Foulkes estimate = -442.39302929 Ry estimated scf accuracy < 0.00018681 Ry iteration # 9 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 2.46E-07, avg # of iterations = 2.0 negative rho (up, down): 0.349E-02 0.000E+00 total cpu time spent up to now is 75.8 secs total energy = -442.39300535 Ry Harris-Foulkes estimate = -442.39301014 Ry estimated scf accuracy < 0.00002583 Ry iteration # 10 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 3.40E-08, avg # of iterations = 2.0 negative rho (up, down): 0.349E-02 0.000E+00 total cpu time spent up to now is 83.0 secs total energy = -442.39300957 Ry Harris-Foulkes estimate = -442.39301010 Ry estimated scf accuracy < 0.00000307 Ry iteration # 11 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 4.04E-09, avg # of iterations = 2.0 negative rho (up, down): 0.349E-02 0.000E+00 total cpu time spent up to now is 90.5 secs total energy = -442.39301007 Ry Harris-Foulkes estimate = -442.39301007 Ry estimated scf accuracy < 0.00000013 Ry iteration # 12 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 1.75E-10, avg # of iterations = 2.5 negative rho (up, down): 0.349E-02 0.000E+00 total cpu time spent up to now is 98.9 secs total energy = -442.39301010 Ry Harris-Foulkes estimate = -442.39301010 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 25.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 2.65E-11, avg # of iterations = 2.0 negative rho (up, down): 0.349E-02 0.000E+00 total cpu time spent up to now is 106.7 secs End of self-consistent calculation --- enter write_ns --- LDA+U parameters: U( 1) = 3.00000000 alpha( 1) = 0.00000000 atom 3 Tr[ns(na)] = 8.69622 eigenvalues: 0.851 0.867 0.870 0.880 0.880 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 0.000 occupations: 0.851 0.000 0.000 0.000 0.000 0.000 0.867 0.000 0.000 0.000 0.000 0.000 0.870 0.000 0.000 0.000 0.000 0.000 0.880 0.000 0.000 0.000 0.000 0.000 0.880 atom 4 Tr[ns(na)] = 8.70222 eigenvalues: 0.849 0.868 0.871 0.882 0.882 eigenvectors: 0.974 0.026 0.000 0.000 0.000 0.026 0.973 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 0.000 occupations: 0.849 0.003 0.000 0.000 0.000 0.003 0.867 0.000 0.000 0.000 0.000 0.000 0.871 0.000 0.000 0.000 0.000 0.000 0.882 0.000 0.000 0.000 0.000 0.000 0.882 atom 5 Tr[ns(na)] = 8.65030 eigenvalues: 0.846 0.859 0.865 0.877 0.878 eigenvectors: 0.908 0.091 0.000 0.002 0.000 0.089 0.907 0.000 0.005 0.000 0.000 0.000 0.995 0.000 0.005 0.003 0.003 0.000 0.994 0.000 0.000 0.000 0.005 0.000 0.995 occupations: 0.847 -0.004 0.000 0.001 0.000 -0.004 0.858 0.000 0.001 0.000 0.000 0.000 0.865 0.000 0.001 0.001 0.001 0.000 0.877 0.000 0.000 0.000 0.001 0.000 0.878 atom 6 Tr[ns(na)] = 8.47589 eigenvalues: 0.803 0.840 0.846 0.870 0.879 eigenvectors: 0.576 0.000 0.000 0.424 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.424 0.000 0.000 0.576 0.000 0.000 1.000 0.000 0.000 0.000 occupations: 0.832 0.000 0.000 0.033 0.000 0.000 0.846 0.000 0.000 0.000 0.000 0.000 0.879 0.000 0.000 0.033 0.000 0.000 0.842 0.000 0.000 0.000 0.000 0.000 0.840 atom 7 Tr[ns(na)] = 8.65030 eigenvalues: 0.846 0.859 0.865 0.877 0.878 eigenvectors: 0.908 0.091 0.000 0.002 0.000 0.089 0.907 0.000 0.005 0.000 0.000 0.000 0.995 0.000 0.005 0.003 0.003 0.000 0.994 0.000 0.000 0.000 0.005 0.000 0.995 occupations: 0.847 0.004 0.000 0.001 0.000 0.004 0.858 0.000 -0.001 0.000 0.000 0.000 0.865 0.000 -0.001 0.001 -0.001 0.000 0.877 0.000 0.000 0.000 -0.001 0.000 0.878 atom 8 Tr[ns(na)] = 8.70222 eigenvalues: 0.849 0.868 0.871 0.882 0.882 eigenvectors: 0.974 0.026 0.000 0.000 0.000 0.026 0.973 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 0.000 occupations: 0.849 -0.003 0.000 0.000 0.000 -0.003 0.867 0.000 0.000 0.000 0.000 0.000 0.871 0.000 0.000 0.000 0.000 0.000 0.882 0.000 0.000 0.000 0.000 0.000 0.882 N of occupied +U levels = 51.8771518 --- exit write_ns --- k = 0.2500 0.2500 0.0659 ( 13525 PWs) bands (ev): -28.5820 -14.3437 -12.0787 -11.4700 -11.4240 -10.4289 -9.3212 -8.8962 -8.8721 -8.7574 -8.2171 -7.6570 -7.2652 -7.2525 -7.0149 -6.9992 -6.0280 -5.9563 -5.9544 -5.9525 -5.9421 -5.9379 -5.8721 -5.6581 -5.6568 -5.5630 -5.5621 -5.4955 -5.4530 -5.2740 -5.1831 -5.1830 -4.9075 -4.7676 -4.4872 -4.4698 -4.4416 -3.9376 -3.4208 -2.6168 -2.0088 -1.1303 0.2730 0.5143 0.8653 0.9595 k = 0.2500 0.2500 0.1978 ( 13496 PWs) bands (ev): -28.5819 -14.3437 -12.0783 -11.4691 -11.4234 -10.3834 -9.3205 -9.1996 -8.8949 -8.7573 -7.7958 -7.4282 -7.3474 -7.3047 -6.8325 -6.7784 -6.5979 -6.2559 -6.2369 -5.9630 -5.9616 -5.9313 -5.9286 -5.6629 -5.6617 -5.5595 -5.5583 -5.2704 -5.2167 -5.1832 -5.1829 -5.0520 -4.9761 -4.6526 -4.5564 -4.5011 -4.4628 -4.1441 -3.4784 -2.1102 -2.0025 -0.9656 0.1046 0.3956 0.5741 0.6360 the Fermi energy is -3.5762 ev ! total energy = -442.39301010 Ry Harris-Foulkes estimate = -442.39301010 Ry estimated scf accuracy < 5.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -655.66215631 Ry hartree contribution = 355.88230517 Ry xc contribution = -71.83064257 Ry ewald contribution = -71.55550928 Ry Hubbard energy = 0.77233314 Ry smearing contrib. (-TS) = 0.00065975 Ry convergence has been achieved in 13 iterations Forces acting on atoms (Ry/au): atom 1 type 2 force = 0.01272806 0.00000000 0.00000000 atom 2 type 3 force = 0.00859197 0.00000000 0.00000000 atom 3 type 1 force = -0.00232688 0.00000000 0.00000000 atom 4 type 1 force = -0.00328607 0.00000000 0.00347730 atom 5 type 1 force = 0.00285130 0.00000000 -0.01736199 atom 6 type 1 force = -0.01812360 0.00000000 0.00000000 atom 7 type 1 force = 0.00285130 0.00000000 0.01736199 atom 8 type 1 force = -0.00328607 0.00000000 -0.00347730 Total force = 0.035137 Total SCF correction = 0.000243 Writing output data file AuwireU_CO.save init_run : 5.83s CPU 5.94s WALL ( 1 calls) electrons : 98.18s CPU 100.61s WALL ( 1 calls) forces : 3.80s CPU 3.85s WALL ( 1 calls) Called by init_run: wfcinit : 2.08s CPU 2.12s WALL ( 1 calls) potinit : 0.70s CPU 0.72s WALL ( 1 calls) Called by electrons: c_bands : 52.84s CPU 54.30s WALL ( 13 calls) sum_band : 26.20s CPU 26.74s WALL ( 13 calls) v_of_rho : 0.63s CPU 0.64s WALL ( 14 calls) newd : 18.48s CPU 18.86s WALL ( 14 calls) mix_rho : 0.72s CPU 0.73s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.79s CPU 0.80s WALL ( 82 calls) cegterg : 51.01s CPU 52.31s WALL ( 26 calls) Called by *egterg: h_psi : 40.93s CPU 41.10s WALL ( 104 calls) s_psi : 2.64s CPU 2.66s WALL ( 104 calls) g_psi : 0.52s CPU 0.53s WALL ( 76 calls) cdiaghg : 0.48s CPU 0.47s WALL ( 102 calls) Called by h_psi: add_vuspsi : 2.65s CPU 2.65s WALL ( 104 calls) General routines calbec : 4.71s CPU 4.73s WALL ( 158 calls) fft : 1.61s CPU 1.61s WALL ( 124 calls) ffts : 0.21s CPU 0.21s WALL ( 27 calls) fftw : 38.93s CPU 39.07s WALL ( 7186 calls) interpolate : 0.64s CPU 0.65s WALL ( 27 calls) davcio : 0.00s CPU 0.30s WALL ( 108 calls) Hubbard U routines new_ns : 1.27s CPU 1.34s WALL ( 13 calls) PWSCF : 1m48.02s CPU 1m50.68s WALL This run was terminated on: 11: 7: 7 24Oct2012 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PWCOND/examples/example03/run_example0000755000077300007730000003004312341371504020221 0ustar giannozzgiannozz#!/bin/sh ############################################################################### ## ## Example of usage for PWcond with LDA+U ## ############################################################################### # 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 pwcond.x to calculate the" $ECHO "complex bands and the transmission coefficient of an open quantum" $ECHO "system." # set the needed environment variables . ../../../environment_variables # required executables and pseudopotentials BIN_LIST="pw.x pwcond.x" PSEUDO_LIST="Au.pz-rrkjus_aewfc.UPF C.pz-rrkjus.UPF O.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 $PARA_POSTFIX" PWCOND_COMMAND="$PARA_PREFIX $BIN_DIR/pwcond.x $PARA_POSTFIX" $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO " running pwcond.x as: $PWCOND_COMMAND" $ECHO # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/pwscf* $ECHO " done" # self-consistent calculation for Au monatomic wire (LDA) cat > Auwire.scf.in << EOF &control calculation = 'scf', restart_mode = 'from_scratch', pseudo_dir = '$PSEUDO_DIR/', outdir = '$TMP_DIR/', prefix = 'Auwire' / &system ibrav = 6, celldm(1) =15.0, celldm(3) =0.316, nat= 1, ntyp= 1, nspin = 1, ecutwfc = 25.0, ecutrho = 150.0, occupations='smearing', smearing='methfessel-paxton', degauss=0.01 / &electrons conv_thr = 1.0e-8 mixing_beta = 0.6 / ATOMIC_SPECIES Au 196.966 Au.pz-rrkjus_aewfc.UPF ATOMIC_POSITIONS (angstrom) Au 0.0 0.0 0.0 K_POINTS (automatic) 1 1 25 0 0 0 EOF $ECHO " running the LDA scf calculation for Au monatomic wire...\c" $PW_COMMAND < Auwire.scf.in > Auwire.scf.out check_failure $? $ECHO " done" # complex bands of the Au monatomic wire (LDA) cat > Auwire.cond.in << EOF &inputcond outdir='$TMP_DIR/' prefixl='Auwire' band_file='bands.Auwire' ikind=0 energy0=1.0d0 denergy=-0.05d0 ewind=4.d0 epsproj=1.d-5 nz1=3 cutplot = 1.d0 / 1 0.0 0.0 1.0 100 EOF $ECHO " running pwcond.x to calculate the complex bands of Au wire (LDA)...\c" $PWCOND_COMMAND < Auwire.cond.in > Auwire.cond.out check_failure $? $ECHO " done" # self-consistent calculation for Au monatomic wire (LDA+U) cat > AuwireU.scf.in << EOF &control calculation = 'scf', restart_mode = 'from_scratch', pseudo_dir = '$PSEUDO_DIR/', outdir = '$TMP_DIR/', prefix = 'AuwireU' / &system ibrav = 6, celldm(1) =15.0, celldm(3) =0.316, nat= 1, ntyp= 1, nspin = 1, ecutwfc = 25.0, ecutrho = 150.0, occupations = 'smearing', smearing = 'methfessel-paxton', degauss = 0.01, lda_plus_U = .true., U_projection_type = 'pseudo', Hubbard_U = 3.0 / &electrons conv_thr = 1.0e-8 mixing_beta = 0.6 / ATOMIC_SPECIES Au 196.966 Au.pz-rrkjus_aewfc.UPF ATOMIC_POSITIONS (angstrom) Au 0.0 0.0 0.0 K_POINTS (automatic) 1 1 25 0 0 0 EOF $ECHO " running the LDA+U scf calculation for Au monatomic wire...\c" $PW_COMMAND < AuwireU.scf.in > AuwireU.scf.out check_failure $? $ECHO " done" # complex bands of the Au monatomic wire (LDA+U) cat > AuwireU.cond.in << EOF &inputcond outdir='$TMP_DIR/' prefixl='AuwireU' band_file='bandsU.Auwire' ikind=0 energy0=1.0d0 denergy=-0.05d0 ewind=4.d0 epsproj=1.d-5 nz1=3 cutplot = 1.d0 / 1 0.0 0.0 1.0 100 EOF $ECHO " running pwcond.x to calculate the complex bands of Au wire (LDA+U)...\c" $PWCOND_COMMAND < AuwireU.cond.in > AuwireU.cond.out check_failure $? $ECHO " done" # self-consistent calculation for Au monatomic wire (LDA) cat > Auwire1.scf.in << EOF &control calculation='scf' restart_mode='from_scratch', pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' prefix='Auwire' / &system ibrav = 6, celldm(1) = 15.0, celldm(3) = 0.316, nat = 1, ntyp = 1, nspin = 1, ecutwfc = 25.0, ecutrho = 150.0, occupations = 'smearing', smearing = 'methfessel-paxton', degauss = 0.01 / &electrons conv_thr = 1.0d-8, mixing_beta = 0.6 / ATOMIC_SPECIES Au 196.966 Au.pz-rrkjus_aewfc.UPF ATOMIC_POSITIONS (angstrom) Au 0.0 0.0 0.0 K_POINTS (automatic) 2 2 24 1 1 1 EOF $ECHO " running the LDA scf calculation for Au monatomic wire...\c" $PW_COMMAND < Auwire1.scf.in > Auwire1.scf.out check_failure $? $ECHO " done" # self-consistent calculation for Au-CO-Au system (LDA) cat > COatAuwire.scf.in << EOF &control calculation = 'scf', restart_mode = 'from_scratch', pseudo_dir = '$PSEUDO_DIR/', outdir = '$TMP_DIR/', prefix = 'Auwire_CO', tprnfor = .true. / &system ibrav = 6, celldm(1) = 15.0, celldm(3) = 1.896, nat = 8, ntyp = 3, ecutwfc = 25.0, ecutrho = 150.0 occupations = 'smearing', smearing = 'methfessel-paxton', degauss = 0.01 / &electrons conv_thr = 1.0d-8, mixing_beta = 0.6 / ATOMIC_SPECIES Au 196.966 Au.pz-rrkjus_aewfc.UPF C 12.0107 C.pz-rrkjus.UPF O 15.9994 O.pz-rrkjus.UPF ATOMIC_POSITIONS C 0.238357456 0.0 0.948 O 0.381346734 0.0 0.948 Au 0.0 0.0 0.000 Au 0.0 0.0 0.316 Au 0.0 0.0 0.632 Au 0.0 0.0 0.948 Au 0.0 0.0 1.264 Au 0.0 0.0 1.580 K_POINTS (automatic) 2 2 4 1 1 1 EOF $ECHO " running the LDA scf calculation for Au wire with CO impurity...\c" $PW_COMMAND < COatAuwire.scf.in > COatAuwire.scf.out check_failure $? $ECHO " done" # transmission calculation for the Au-CO-Au system (LDA) cat > COatAuwire.cond.in << EOF &inputcond outdir = '$TMP_DIR/', prefixl = 'Auwire', prefixs = 'Auwire_CO', tran_file = 'trans.AuwireCO', ikind = 1, energy0 = 1.d0, denergy=0.d0, ewind=4.d0, epsproj=1.d-4, nz1 = 2, / 1 0.0 0.0 1.0 16 1.0 0.7 0.5 0.3 0.2 0.15 0.1 0.05 0.0 -0.2 -0.3 -0.5 -0.7 -0.8 -0.9 -1.0 EOF $ECHO " running pwcond.x to calculate the LDA transmission of an Au wire with atop CO...\c" $PWCOND_COMMAND < COatAuwire.cond.in > COatAuwire.cond.out check_failure $? $ECHO " done" # self-consistent calculation for Au monatomic wire (LDA+U) cat > Auwire1U.scf.in << EOF &control calculation='scf' restart_mode='from_scratch', pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' prefix='AuwireU' / &system ibrav = 6, celldm(1) = 15.0, celldm(3) = 0.316, nat = 1, ntyp = 1, nspin = 1, ecutwfc = 25.0, ecutrho = 150.0, occupations = 'smearing', smearing = 'methfessel-paxton', degauss = 0.01, lda_plus_U = .true., U_projection_type = 'pseudo', Hubbard_U = 3.0 / &electrons conv_thr = 1.0d-8, mixing_beta = 0.6 / ATOMIC_SPECIES Au 196.966 Au.pz-rrkjus_aewfc.UPF ATOMIC_POSITIONS (angstrom) Au 0.0 0.0 0.0 K_POINTS (automatic) 2 2 24 1 1 1 EOF $ECHO " running the LDA+U scf calculation for Au monatomic wire...\c" $PW_COMMAND < Auwire1U.scf.in > Auwire1U.scf.out check_failure $? $ECHO " done" # self-consistent calculation for Au-CO-Au system (LDA+U) cat > COatAuwireU.scf.in << EOF &control calculation = 'scf', restart_mode = 'from_scratch', pseudo_dir = '$PSEUDO_DIR/', outdir = '$TMP_DIR/', prefix = 'AuwireU_CO', tprnfor = .true. / &system ibrav = 6, celldm(1) = 15.0, celldm(3) = 1.896, nat = 8, ntyp = 3, ecutwfc = 25.0, ecutrho = 150.0 occupations = 'smearing', smearing = 'methfessel-paxton', degauss = 0.01, lda_plus_U = .true., U_projection_type = 'pseudo', Hubbard_U = 3.0 / &electrons conv_thr = 1.0d-8, mixing_beta = 0.6 / ATOMIC_SPECIES Au 196.966 Au.pz-rrkjus_aewfc.UPF C 12.0107 C.pz-rrkjus.UPF O 15.9994 O.pz-rrkjus.UPF ATOMIC_POSITIONS C 0.238357456 0.0 0.948 O 0.381346734 0.0 0.948 Au 0.0 0.0 0.000 Au 0.0 0.0 0.316 Au 0.0 0.0 0.632 Au 0.0 0.0 0.948 Au 0.0 0.0 1.264 Au 0.0 0.0 1.580 K_POINTS (automatic) 2 2 4 1 1 1 EOF $ECHO " running the LDA+U scf calculation for Au wire with CO impurity...\c" $PW_COMMAND < COatAuwireU.scf.in > COatAuwireU.scf.out check_failure $? $ECHO " done" # transmission calculation for the Au-CO-Au system (LDA+U) cat > COatAuwireU.cond.in << EOF &inputcond outdir = '$TMP_DIR/', prefixl = 'AuwireU', prefixs = 'AuwireU_CO', tran_file = 'transU.AuwireCO', ikind = 1, energy0 = 1.d0, denergy=0.d0, ewind=4.d0, epsproj=1.d-4, nz1 = 2, / 1 0.0 0.0 1.0 16 1.0 0.7 0.5 0.3 0.2 0.15 0.1 0.05 0.0 -0.2 -0.3 -0.5 -0.7 -0.8 -0.9 -1.0 EOF $ECHO " running pwcond.x to calculate the LDA+U transmission of an Au wire with atop CO...\c" $PWCOND_COMMAND < COatAuwireU.cond.in > COatAuwireU.cond.out check_failure $? $ECHO " done" cat > plot_results.gnu << EOF ## # Script to visualize the results of the DFT+U PWcond example ## set style line 11 lt 1 lc rgbcolor 'blue' lw 2 pt 6 set style line 12 lt 2 lc rgbcolor 'cyan' lw 1 pt 6 set style line 21 lt 1 lc rgbcolor 'red' lw 2 pt 2 set style line 22 lt 2 lc rgbcolor 'magenta' lw 1 pt 2 set style arrow 1 nohead lt 3 lc rgbcolor 'dark-green' lw 1.5 set style arrow 2 nohead lt 1 lc rgbcolor 'black' lw 1 #1. compare CBS of Au chain within LDA and LDA+U set key center right set xlabel 'Re(k_z)' set label 'Im(k_z)=0' at 0.02, -2.5 left set label 'Im(k_z)' at first -0.25, screen 0.03 center set label 'Re(k_z)=0' at -0.02, -2.5 right set label 'Re(k_z)+Im(k_z)' at 0.75, screen 0.03 center set label 'Re(k_z)=0.5' at 0.52, -2.5 left set ylabel 'E - E_F (eV)' set arrow from graph 0,first 0 to graph 1, first 0 as 1 set arrow from 0,graph 0 to 0,graph 1 as 2 set arrow from 0.5,graph 0 to 0.5,graph 1 as 2 set xrange [-0.5:1.0] plot '< awk "{if(\\\$1>0.0) print}" bands.Auwire.re' w p ls 11 title 'U=0',\\ 'bands.Auwire.im' w p ls 11 notitle,\\ '< awk "{if(\\\$1>0.0) print}" bandsU.Auwire.re' w p ls 21 title 'U=3',\\ 'bandsU.Auwire.im' w p ls 21 notitle unset arrow unset label pause -1 "Hit return to continue" ## extract the number of channels ! echo "# channels" > nch.tmp ! grep Nchannels COatAuwire.cond.out | cut -d= -f2 >> nch.tmp ! echo "# channels" > nchU.tmp ! grep Nchannels COatAuwireU.cond.out | cut -d= -f2 >> nchU.tmp #2. compare the ballistic transmission for CO@Au chain set xlabel 'E - E_F (eV)' set ylabel 'Transmittance' set arrow from 0,graph 0 to 0,graph 1 as 1 set xrange [-1.0:1.0] plot 'trans.AuwireCO' u 1:2 w lp ls 11 title 'T(U=0)', \\ '< paste trans.AuwireCO nch.tmp' u 1:3 w lp ls 12 title 'N(U=0)', \\ 'transU.AuwireCO' u 1:2 w lp ls 21 title 'T(U=3)',\\ '< paste transU.AuwireCO nchU.tmp' u 1:3 w lp ls 22 title 'N(U=3)' EOF $ECHO $ECHO " (you can visualize the results with Gnuplot using the plot_results.gnu script)" $ECHO $ECHO "$EXAMPLE_DIR: done" PWCOND/examples/example01/0000755000077300007730000000000012341371517015756 5ustar giannozzgiannozzPWCOND/examples/example01/run_xml_example0000755000077300007730000003714712341371504021113 0ustar giannozzgiannozz#!/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 pwcond.x to calculate the" $ECHO "complex bands and the transmission coefficient of an open quantum" $ECHO "system." # set the needed environment variables . ../../../environment_variables # required executables and pseudopotentials BIN_LIST="pw.x pwcond.x" PSEUDO_LIST="H.pz-vbc.UPF Al.pz-vbc.UPF Ni.pz-nd-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 $PARA_POSTFIX" PWCOND_COMMAND="$PARA_PREFIX $BIN_DIR/pwcond.x $PARA_POSTFIX" $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO " running pwcond.x as: $PWCOND_COMMAND" $ECHO # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/* $ECHO " done" # self-consistent calculation for Al bulk along the 001 direction cat > al.scf.xml << EOF 0.0 1.414 0.0 0.0 0.0 26.98 Al.pz-vbc.UPF 0.0 0.0 0.0 0.5 0.5 0.707 from_scratch $PSEUDO_DIR/ $TMP_DIR/ 15.0 0.7 1.0e-8 smearing methfessel-paxton 0.01 4 4 4 1 1 1 EOF $ECHO " running the scf calculation for Al...\c" $PW_COMMAND < al.scf.xml > al.scf.out check_failure $? $ECHO " done" # complex bands of Al along the 001 direction K_perp=0 cat > al.cond.in << EOF &inputcond outdir='$TMP_DIR/' prefixl='al' band_file ='bands.al' ikind=0 energy0=10.d0 denergy=-0.4d0 ewind=1.d0 epsproj=1.d-3 delgep = 1.d-12 cutplot = 3.d0 / 1 0.0 0.0 1.0 60 EOF $ECHO " running pwcond.x to calculate the complex bands of Al...\c" $PWCOND_COMMAND < al.cond.in > al.cond.out check_failure $? $ECHO " done" # self-consistent calculation for Al monatomic wire cat > alwire.scf.xml << EOF 0.0 0.375 0.0 0.0 0.0 26.98 Al.pz-vbc.UPF 0.0 0.0 0.000 from_scratch $PSEUDO_DIR/ $TMP_DIR/ 15.0 0.7 1.0e-8 smearing methfessel-paxton 0.01 1 1 1 15 0 0 0 EOF $ECHO " running the scf calculation for Al monatomic wire...\c" $PW_COMMAND < alwire.scf.xml > alwire.scf.out check_failure $? $ECHO " done" # complex bands of the Al monatomic wire cat > alwire.cond.in << EOF &inputcond outdir='$TMP_DIR/' prefixl='alw' band_file='bands.alwire' ikind=0 energy0=7.0d0 denergy=-0.2d0 ewind=1.d0 epsproj=1.d-3 nz1=3 cutplot = 1.d0 / 1 0. 0. 1.0 71 EOF $ECHO " running pwcond.x to calculate the complex bands of Al wire...\c" $PWCOND_COMMAND < alwire.cond.in > alwire.cond.out check_failure $? $ECHO " done" # self-consistent calculation for bulk Ni cat > ni.scf.xml << EOF 0.0 1.414 0.0 0.0 0.0 58.69 Ni.pz-nd-rrkjus.UPF 0.7 0.0 0.0 0.0 0.5 0.5 0.707 from_scratch $PSEUDO_DIR/ $TMP_DIR/ 25.0 250.0 0.7 1.0e-8 smearing methfessel-paxton 0.01 2 4 4 3 1 1 1 EOF $ECHO " running the scf calculation for Ni bulk...\c" $PW_COMMAND < ni.scf.xml > ni.scf.out check_failure $? $ECHO " done" # complex bands of Ni cat > ni.cond.in << EOF &inputcond outdir='$TMP_DIR/' prefixl='ni' band_file = 'bands.ni_down' ikind=0 iofspin = 2 energy0=1.d0 denergy=-0.2d0 ewind=3.d0 epsproj=1.d-4 nz1=3 / 1 0.0 0.0 1.0 30 EOF $ECHO " running pwcond.x to calculate the complex bands of Ni...\c" $PWCOND_COMMAND < ni.cond.in > ni.cond.out check_failure $? $ECHO " done" # self-consistent calculation for Al monatomic wire cat > alwire1.scf.xml << EOF 0.0 0.375 0.0 0.0 0.0 26.98 Al.pz-vbc.UPF 0.0 0.0 0.000 from_scratch $PSEUDO_DIR/ $TMP_DIR/ 25.0 150.0 0.7 1.0e-8 smearing methfessel-paxton 0.01 1 2 2 24 1 1 1 EOF $ECHO " running the scf calculation for Al monatomic wire...\c" $PW_COMMAND < alwire1.scf.xml > alwire1.scf.out check_failure $? $ECHO " done" # self-consistent calculation for Al-H-Al system cat > AlwireH.scf.xml << EOF 0.0 1.875 0.0 0.0 0.0 26.98 Al.pz-vbc.UPF 1.0 H.pz-vbc.UPF 0.00000000 0.00000000 0.0000 0.00000000 0.00000000 0.375 -0.02779870 0.00000000 .75537515 0.19269012 0.00000000 .93750000 -0.02779870 0.00000000 1.11962485 0.00000000 0.00000000 1.5 from_scratch $PSEUDO_DIR/ $TMP_DIR/ 25.0 150.0 0.7 1.0e-8 smearing methfessel-paxton 0.01 2 2 2 1 1 1 EOF $ECHO " running the scf calculation for Al wire with H impurity...\c" $PW_COMMAND < AlwireH.scf.xml > AlwireH.scf.out check_failure $? $ECHO " done" # transmission calculation for the perfect Al wire cat > AlwireAl.cond.in << EOF &inputcond outdir='$TMP_DIR/', prefixl='alw', prefixs='alw', tran_file='trans.alwire', ikind=1, energy0=2.95d0, denergy=-0.1d0, ewind=1.d0, epsproj=1.d-3, nz1 = 1 / 1 0.0 0.0 1.0 100 EOF $ECHO " running pwcond.x to calculate transmission of a perfect Al wire ...\c" $PWCOND_COMMAND < AlwireAl.cond.in > AlwireAl.cond.out check_failure $? $ECHO " done" # transmission calculation for the Al-C-Al cat > AlwireH.cond.in << EOF &inputcond outdir='$TMP_DIR/', prefixl='alw', prefixs='alh', tran_file='trans.alwireh', ikind = 1, energy0=3.d0, denergy=0.d0, ewind=1.d0, epsproj=1.d-3, nz1 = 1, / 1 0.0 0.0 1.0 18 3.0 2.7 2.5 1.6 1.0 0.9 0.1 -0.1 -0.25 -1.15 -1.45 -1.9 -3.0 -4.0 -5.0 -6.0 -6.2 -6.45 EOF $ECHO " running pwcond.x to calculate transmission of an Al wire with H...\c" $PWCOND_COMMAND < AlwireH.cond.in > AlwireH.cond.out check_failure $? $ECHO " done" $ECHO $ECHO "$EXAMPLE_DIR: done" PWCOND/examples/example01/README0000644000077300007730000000354512341371504016641 0ustar giannozzgiannozzThis example shows how to use the pwcond.x program to calculate the complex band structure of a system and its transmittance. The ballistic conductance is then given by the Landauer-Buttiker formula. In this example four systems are calculated: 1) The complex band structure of Al bulk along the (001) direction. 2) The complex band structure of a monatomic Al nanowire. 3) The complex band structure of Ni bulk along the (001) direction. 4) The transmittance of an Al wire without and with an H impurity. NB: In order to make the tests faster, these calculations are not fully converged with respect to k points, cut-off and size of the cell. The calculation proceeds in this way: 1.a) A pw.x calculation provides the self-consistent potential of a two atom tetragonal Al(001) super-cell. Al is described by norm conserving pseudo-potentials. 1.b) A pwcond.x calculation provides for every energy in the chosen region the values of the k vectors (in general complex) which correspond to those energies. 2.a) A pw.x calculation provides the self-consistent potential of a monatomic Al wire, described by a unit cell with a single atom. 2.b) A pwcond.x calculation provides the real and complex k vectors which correspond to those energies. 3.a) A pw.x calculation provides the self-consistent potential of a two atom tetragonal Ni(001) super-cell. Ni is described by an ultrasoft pseudo-potential. 3.b) A pwcond.x calculation provides the real and complex k vectors which correspond to those energies. 4.a) A pw.x calculation provides the self-consistent potential of a perfect Al wire and of a wire (5 atoms long) with an H atom impurity. 4.b) A pwcond.x calculation gives for every energy in the chosen region the transmittance at that energy for a perfect Al wire and for a wire with an H impurity. PWCOND/examples/example01/reference/0000755000077300007730000000000012341371517017714 5ustar giannozzgiannozzPWCOND/examples/example01/reference/bands.alwire.im0000644000077300007730000016264312341371504022624 0ustar giannozzgiannozz# Im(k), E-Ef # k-point 1 -0.1621 7.0000 -0.4092 7.0000 -0.4776 7.0000 -0.4508 7.0000 -0.4508 7.0000 -0.5544 7.0000 -0.6398 7.0000 -0.6199 7.0000 -0.6199 7.0000 -0.6628 7.0000 -0.6775 7.0000 -0.6769 7.0000 -0.6769 7.0000 -0.8971 7.0000 -0.9107 7.0000 -0.8945 7.0000 -0.8971 7.0000 -0.9107 7.0000 -0.8945 7.0000 -0.6398 7.0000 -0.6775 7.0000 -0.6628 7.0000 -0.6769 7.0000 -0.6769 7.0000 -0.4776 7.0000 -0.5544 7.0000 -0.6199 7.0000 -0.6199 7.0000 -0.4092 7.0000 -0.4508 7.0000 -0.4508 7.0000 -0.1621 7.0000 -0.1857 6.8000 -0.0847 6.8000 -0.0847 6.8000 -0.4185 6.8000 -0.4848 6.8000 -0.4597 6.8000 -0.4597 6.8000 -0.5612 6.8000 -0.6453 6.8000 -0.6262 6.8000 -0.6262 6.8000 -0.6684 6.8000 -0.6831 6.8000 -0.6825 6.8000 -0.6825 6.8000 -0.9000 6.8000 -0.9148 6.8000 -0.8987 6.8000 -0.9000 6.8000 -0.9148 6.8000 -0.8987 6.8000 -0.6453 6.8000 -0.6831 6.8000 -0.6684 6.8000 -0.6825 6.8000 -0.6825 6.8000 -0.4848 6.8000 -0.5612 6.8000 -0.6262 6.8000 -0.6262 6.8000 -0.4185 6.8000 -0.4597 6.8000 -0.4597 6.8000 -0.1857 6.8000 -0.0847 6.8000 -0.0847 6.8000 -0.2062 6.6000 -0.1220 6.6000 -0.1220 6.6000 -0.4275 6.6000 -0.4919 6.6000 -0.4685 6.6000 -0.4685 6.6000 -0.5680 6.6000 -0.6508 6.6000 -0.6324 6.6000 -0.6324 6.6000 -0.6741 6.6000 -0.6886 6.6000 -0.6881 6.6000 -0.6881 6.6000 -0.9189 6.6000 -0.9030 6.6000 -0.9029 6.6000 -0.9189 6.6000 -0.9030 6.6000 -0.9029 6.6000 -0.6508 6.6000 -0.6886 6.6000 -0.6741 6.6000 -0.6881 6.6000 -0.6881 6.6000 -0.4919 6.6000 -0.5680 6.6000 -0.6324 6.6000 -0.6324 6.6000 -0.4275 6.6000 -0.4685 6.6000 -0.4685 6.6000 -0.2062 6.6000 -0.1220 6.6000 -0.1220 6.6000 -0.2246 6.4000 -0.1503 6.4000 -0.1503 6.4000 -0.4989 6.4000 -0.4363 6.4000 -0.4772 6.4000 -0.4772 6.4000 -0.5746 6.4000 -0.6562 6.4000 -0.6386 6.4000 -0.6386 6.4000 -0.6796 6.4000 -0.6940 6.4000 -0.6936 6.4000 -0.6936 6.4000 -0.9060 6.4000 -0.9231 6.4000 -0.9071 6.4000 -0.9060 6.4000 -0.9231 6.4000 -0.9071 6.4000 -0.6562 6.4000 -0.6940 6.4000 -0.6796 6.4000 -0.6936 6.4000 -0.6936 6.4000 -0.4989 6.4000 -0.5746 6.4000 -0.6386 6.4000 -0.6386 6.4000 -0.4363 6.4000 -0.4772 6.4000 -0.4772 6.4000 -0.2246 6.4000 -0.1503 6.4000 -0.1503 6.4000 -0.2415 6.2000 -0.1741 6.2000 -0.1741 6.2000 -0.5058 6.2000 -0.4450 6.2000 -0.4857 6.2000 -0.4857 6.2000 -0.5812 6.2000 -0.6615 6.2000 -0.6447 6.2000 -0.6447 6.2000 -0.6851 6.2000 -0.6994 6.2000 -0.6991 6.2000 -0.6991 6.2000 -0.9089 6.2000 -0.9271 6.2000 -0.9112 6.2000 -0.9089 6.2000 -0.9271 6.2000 -0.9112 6.2000 -0.6615 6.2000 -0.6994 6.2000 -0.6851 6.2000 -0.5058 6.2000 -0.6991 6.2000 -0.6991 6.2000 -0.5812 6.2000 -0.6447 6.2000 -0.6447 6.2000 -0.4450 6.2000 -0.4857 6.2000 -0.4857 6.2000 -0.2415 6.2000 -0.1741 6.2000 -0.1741 6.2000 0.5016 6.0000 0.5016 6.0000 -0.2571 6.0000 -0.1950 6.0000 -0.1950 6.0000 -0.5125 6.0000 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-6.8000 -0.1224 -7.0000 -0.5914 -7.0000 -0.5216 -7.0000 -0.5216 -7.0000 -0.6381 -7.0000 -0.7315 -7.0000 -0.6912 -7.0000 -0.8233 -7.0000 -0.7351 -7.0000 -0.7351 -7.0000 -0.8358 -7.0000 -0.9530 -7.0000 -0.8825 -7.0000 -0.8825 -7.0000 -0.9153 -7.0000 -0.9935 -7.0000 -0.9677 -7.0000 -0.9677 -7.0000 -0.9530 -7.0000 -0.9834 -7.0000 -0.9935 -7.0000 -0.9980 -7.0000 -0.9980 -7.0000 -0.9980 -7.0000 -0.9980 -7.0000 -0.9834 -7.0000 -0.8233 -7.0000 -0.9677 -7.0000 -0.9677 -7.0000 -0.9153 -7.0000 -0.8358 -7.0000 -0.7315 -7.0000 -0.8825 -7.0000 -0.8825 -7.0000 -0.5914 -7.0000 -0.6381 -7.0000 -0.6912 -7.0000 -0.7351 -7.0000 -0.7351 -7.0000 -0.1224 -7.0000 -0.5216 -7.0000 -0.5216 -7.0000 PWCOND/examples/example01/reference/AlwireH.cond.out0000644000077300007730000006732212341371504022730 0ustar giannozzgiannozz Program POST-PROC v.4.1CVS starts ... Today is 26Feb2009 at 17: 9: 7 ===== INPUT FILE containing the left lead ===== GEOMETRY: lattice parameter (a_0) = 12.0000 a.u. the volume = 648.0000 (a.u.)^3 the cross section = 144.0000 (a.u.)^2 l of the unit cell = 0.3750 (a_0) number of atoms/cell = 1 number of atomic types = 1 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 0.3750 ) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1)=( 0.0000 0.0000 0.3750 ) nr1s = 40 nr2s = 40 nr3s = 15 nrx1s = 40 nrx2s = 40 nrx3s = 15 nr1 = 48 nr2 = 48 nr3 = 18 nrx1 = 48 nrx2 = 48 nrx3 = 18 _______________________________ Radii of nonlocal spheres: type ibeta ang. mom. radius (a_0 units) Al 1 0 0.2260 Al 2 1 0.2561 file H.pz-vbc.UPF: wavefunction(s) 1S renormalized ===== INPUT FILE containing the scat. region ===== GEOMETRY: lattice parameter (a_0) = 12.0000 a.u. the volume = 3240.0000 (a.u.)^3 the cross section = 144.0000 (a.u.)^2 l of the unit cell = 1.8750 (a_0) number of atoms/cell = 6 number of atomic types = 2 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 1.8750 ) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1)=( 0.0000 0.0000 1.8750 ) 2 Al tau( 2)=( 0.0000 0.0000 0.3750 ) 3 Al tau( 3)=( -0.0278 0.0000 0.7554 ) 4 H tau( 4)=( 0.1927 0.0000 0.9375 ) 5 Al tau( 5)=( -0.0278 0.0000 1.1196 ) 6 Al tau( 6)=( 0.0000 0.0000 1.5000 ) nr1s = 40 nr2s = 40 nr3s = 72 nrx1s = 40 nrx2s = 40 nrx3s = 72 nr1 = 48 nr2 = 48 nr3 = 90 nrx1 = 48 nrx2 = 48 nrx3 = 90 _______________________________ Radii of nonlocal spheres: type ibeta ang. mom. radius (a_0 units) Al 1 0 0.2260 Al 2 1 0.2561 ----- General information ----- --- T calc. with identical leads (ikind=1) --- nrx = 40 nry = 40 nz1 = 1 energy0 = 3.0E+00 denergy = 0.0E+00 nenergy = 18 ecut2d = 2.5E+01 ewind = 1.0E+00 epsproj = 1.0E-03 number of k_|| points= 1 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000), wk = 1.0000000 ----- Information about left/right lead ----- nocros = 4 noins = 0 norb = 8 norbf = 24 nrz = 15 iorb type ibeta ang. mom. m position (a_0) 1 1 1 0 1 taunew( 1)=( 0.0000 0.0000 0.0000) 2 1 2 1 1 taunew( 2)=( 0.0000 0.0000 0.0000) 3 1 2 1 2 taunew( 3)=( 0.0000 0.0000 0.0000) 4 1 2 1 3 taunew( 4)=( 0.0000 0.0000 0.0000) 5 1 1 0 1 taunew( 5)=( 0.0000 0.0000 0.3750) 6 1 2 1 1 taunew( 6)=( 0.0000 0.0000 0.3750) 7 1 2 1 2 taunew( 7)=( 0.0000 0.0000 0.3750) 8 1 2 1 3 taunew( 8)=( 0.0000 0.0000 0.3750) k slab z(k) z(k+1) crossing(iorb=1,norb) 1 0.0000 0.0250 0.0250 11110000 2 0.0250 0.0500 0.0250 11110000 3 0.0500 0.0750 0.0250 11110000 4 0.0750 0.1000 0.0250 11110000 5 0.1000 0.1250 0.0250 11110111 6 0.1250 0.1500 0.0250 11111111 7 0.1500 0.1750 0.0250 11111111 8 0.1750 0.2000 0.0250 11111111 9 0.2000 0.2250 0.0250 11111111 10 0.2250 0.2500 0.0250 11111111 11 0.2500 0.2750 0.0250 01111111 12 0.2750 0.3000 0.0250 00001111 13 0.3000 0.3250 0.0250 00001111 14 0.3250 0.3500 0.0250 00001111 15 0.3500 0.3750 0.0250 00001111 ----- Information about scattering region ----- noins = 16 norb = 24 norbf = 24 nrz = 72 iorb type ibeta ang. mom. m position (a_0) 1 1 1 0 1 taunew( 1)=( 0.0000 0.0000 0.0000) 2 1 2 1 1 taunew( 2)=( 0.0000 0.0000 0.0000) 3 1 2 1 2 taunew( 3)=( 0.0000 0.0000 0.0000) 4 1 2 1 3 taunew( 4)=( 0.0000 0.0000 0.0000) 5 1 1 0 1 taunew( 5)=( 0.0000 0.0000 0.3750) 6 1 2 1 1 taunew( 6)=( 0.0000 0.0000 0.3750) 7 1 2 1 2 taunew( 7)=( 0.0000 0.0000 0.3750) 8 1 2 1 3 taunew( 8)=( 0.0000 0.0000 0.3750) 9 1 1 0 1 taunew( 9)=( -0.0278 0.0000 0.7554) 10 1 2 1 1 taunew( 10)=( -0.0278 0.0000 0.7554) 11 1 2 1 2 taunew( 11)=( -0.0278 0.0000 0.7554) 12 1 2 1 3 taunew( 12)=( -0.0278 0.0000 0.7554) 13 1 1 0 1 taunew( 13)=( -0.0278 0.0000 1.1196) 14 1 2 1 1 taunew( 14)=( -0.0278 0.0000 1.1196) 15 1 2 1 2 taunew( 15)=( -0.0278 0.0000 1.1196) 16 1 2 1 3 taunew( 16)=( -0.0278 0.0000 1.1196) 17 1 1 0 1 taunew( 17)=( 0.0000 0.0000 1.5000) 18 1 2 1 1 taunew( 18)=( 0.0000 0.0000 1.5000) 19 1 2 1 2 taunew( 19)=( 0.0000 0.0000 1.5000) 20 1 2 1 3 taunew( 20)=( 0.0000 0.0000 1.5000) 21 1 1 0 1 taunew( 21)=( 0.0000 0.0000 1.8750) 22 1 2 1 1 taunew( 22)=( 0.0000 0.0000 1.8750) 23 1 2 1 2 taunew( 23)=( 0.0000 0.0000 1.8750) 24 1 2 1 3 taunew( 24)=( 0.0000 0.0000 1.8750) k slab z(k) z(k+1) crossing(iorb=1,norb) 1 0.0000 0.0260 0.0260 111100000000000000000000 2 0.0260 0.0521 0.0260 111100000000000000000000 3 0.0521 0.0781 0.0260 111100000000000000000000 4 0.0781 0.1042 0.0260 111100000000000000000000 5 0.1042 0.1302 0.0260 111101110000000000000000 6 0.1302 0.1562 0.0260 111111110000000000000000 7 0.1562 0.1823 0.0260 111111110000000000000000 8 0.1823 0.2083 0.0260 111111110000000000000000 9 0.2083 0.2344 0.0260 111111110000000000000000 10 0.2344 0.2604 0.0260 011111110000000000000000 11 0.2604 0.2865 0.0260 000011110000000000000000 12 0.2865 0.3125 0.0260 000011110000000000000000 13 0.3125 0.3385 0.0260 000011110000000000000000 14 0.3385 0.3646 0.0260 000011110000000000000000 15 0.3646 0.3906 0.0260 000011110000000000000000 16 0.3906 0.4167 0.0260 000011110000000000000000 17 0.4167 0.4427 0.0260 000011110000000000000000 18 0.4427 0.4688 0.0260 000011110000000000000000 19 0.4688 0.4948 0.0260 000011110000000000000000 20 0.4948 0.5208 0.0260 000011110111000000000000 21 0.5208 0.5469 0.0260 000011111111000000000000 22 0.5469 0.5729 0.0260 000011111111000000000000 23 0.5729 0.5990 0.0260 000011111111000000000000 24 0.5990 0.6250 0.0260 000011111111000000000000 25 0.6250 0.6510 0.0260 000001111111000000000000 26 0.6510 0.6771 0.0260 000000001111000000000000 27 0.6771 0.7031 0.0260 000000001111000000000000 28 0.7031 0.7292 0.0260 000000001111000000000000 29 0.7292 0.7552 0.0260 000000001111000000000000 30 0.7552 0.7812 0.0260 000000001111000000000000 31 0.7812 0.8073 0.0260 000000001111000000000000 32 0.8073 0.8333 0.0260 000000001111000000000000 33 0.8333 0.8594 0.0260 000000001111000000000000 34 0.8594 0.8854 0.0260 000000001111011100000000 35 0.8854 0.9115 0.0260 000000001111111100000000 36 0.9115 0.9375 0.0260 000000001111111100000000 37 0.9375 0.9635 0.0260 000000001111111100000000 38 0.9635 0.9896 0.0260 000000001111111100000000 39 0.9896 1.0156 0.0260 000000000111111100000000 40 1.0156 1.0417 0.0260 000000000000111100000000 41 1.0417 1.0677 0.0260 000000000000111100000000 42 1.0677 1.0938 0.0260 000000000000111100000000 43 1.0938 1.1198 0.0260 000000000000111100000000 44 1.1198 1.1458 0.0260 000000000000111100000000 45 1.1458 1.1719 0.0260 000000000000111100000000 46 1.1719 1.1979 0.0260 000000000000111100000000 47 1.1979 1.2240 0.0260 000000000000111100000000 48 1.2240 1.2500 0.0260 000000000000111101110000 49 1.2500 1.2760 0.0260 000000000000111111110000 50 1.2760 1.3021 0.0260 000000000000111111110000 51 1.3021 1.3281 0.0260 000000000000111111110000 52 1.3281 1.3542 0.0260 000000000000111111110000 53 1.3542 1.3802 0.0260 000000000000011111110000 54 1.3802 1.4062 0.0260 000000000000000011110000 55 1.4062 1.4323 0.0260 000000000000000011110000 56 1.4323 1.4583 0.0260 000000000000000011110000 57 1.4583 1.4844 0.0260 000000000000000011110000 58 1.4844 1.5104 0.0260 000000000000000011110000 59 1.5104 1.5365 0.0260 000000000000000011110000 60 1.5365 1.5625 0.0260 000000000000000011110000 61 1.5625 1.5885 0.0260 000000000000000011110000 62 1.5885 1.6146 0.0260 000000000000000011110000 63 1.6146 1.6406 0.0260 000000000000000011110111 64 1.6406 1.6667 0.0260 000000000000000011111111 65 1.6667 1.6927 0.0260 000000000000000011111111 66 1.6927 1.7188 0.0260 000000000000000011111111 67 1.7188 1.7448 0.0260 000000000000000011111111 68 1.7448 1.7708 0.0260 000000000000000001111111 69 1.7708 1.7969 0.0260 000000000000000000001111 70 1.7969 1.8229 0.0260 000000000000000000001111 71 1.8229 1.8490 0.0260 000000000000000000001111 72 1.8490 1.8750 0.0260 000000000000000000001111 k( 1) = ( 0.0000000 0.0000000), wk = 1.0000000 ngper, shell number = 293 41 ngper, n2d = 293 40 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1235577 0.0000000 3.0000000 0.3630283 0.0000000 3.0000000 0.3631596 0.0000000 3.0000000 -0.3805238 0.0000000 3.0000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1235577 0.0000000 3.0000000 -0.3630283 0.0000000 3.0000000 -0.3631596 0.0000000 3.0000000 0.3805238 0.0000000 3.0000000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 0.93198 0.02050 1 --> 2 0.00851 0.03855 1 --> 3 0.00000 0.00000 1 --> 4 0.00033 0.00012 Total T_j, R_j = 0.94082 0.05918 2 --> 1 0.00851 0.03856 2 --> 2 0.54492 0.39603 2 --> 3 0.00000 0.00000 2 --> 4 0.00734 0.00462 Total T_j, R_j = 0.56078 0.43922 3 --> 1 0.00000 0.00000 3 --> 2 0.00000 0.00000 3 --> 3 0.98563 0.01436 3 --> 4 0.00000 0.00000 Total T_j, R_j = 0.98564 0.01436 4 --> 1 0.00033 0.00012 4 --> 2 0.00735 0.00462 4 --> 3 0.00000 0.00000 4 --> 4 0.98346 0.00411 Total T_j, R_j = 0.99114 0.00886 E-Ef(ev), T(x2 spins) = 3.0000000 6.9567574 Eigenchannel decomposition: @ 1 3.00000 0.50215 0.10853 0.88114 0.00001 0.01033 @ 2 3.00000 0.98564 0.00000 0.00001 0.99999 0.00000 @ 3 3.00000 0.99326 0.67989 0.05668 0.00000 0.26343 @ 4 3.00000 0.99733 0.21158 0.06218 0.00000 0.72624 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.0567293 0.0000000 2.7000000 0.3455089 0.0000000 2.7000000 0.3456462 0.0000000 2.7000000 -0.3935962 0.0000000 2.7000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.0567293 0.0000000 2.7000000 -0.3455089 0.0000000 2.7000000 -0.3456462 0.0000000 2.7000000 0.3935962 0.0000000 2.7000000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 0.77586 0.18658 1 --> 2 0.01201 0.02508 1 --> 3 0.00000 0.00000 1 --> 4 0.00017 0.00030 Total T_j, R_j = 0.78804 0.21196 2 --> 1 0.01201 0.02508 2 --> 2 0.55561 0.39786 2 --> 3 0.00001 0.00000 2 --> 4 0.00602 0.00341 Total T_j, R_j = 0.57365 0.42635 3 --> 1 0.00000 0.00000 3 --> 2 0.00001 0.00001 3 --> 3 0.98019 0.01979 3 --> 4 0.00000 0.00000 Total T_j, R_j = 0.98020 0.01980 4 --> 1 0.00017 0.00030 4 --> 2 0.00602 0.00341 4 --> 3 0.00000 0.00000 4 --> 4 0.98812 0.00199 Total T_j, R_j = 0.99430 0.00570 E-Ef(ev), T(x2 spins) = 2.7000000 6.6723963 Eigenchannel decomposition: @ 1 2.70000 0.47813 0.22800 0.76465 0.00002 0.00733 @ 2 2.70000 0.87955 0.77191 0.22655 0.00001 0.00153 @ 3 2.70000 0.98021 0.00000 0.00003 0.99997 0.00000 @ 4 2.70000 0.99830 0.00009 0.00877 0.00000 0.99114 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3333253 0.0000000 2.5000000 0.3334672 0.0000000 2.5000000 -0.4023524 0.0000000 2.5000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3333253 0.0000000 2.5000000 -0.3334672 0.0000000 2.5000000 0.4023524 0.0000000 2.5000000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 0.52224 0.46801 1 --> 2 0.00003 0.00000 1 --> 3 0.00592 0.00380 Total T_j, R_j = 0.52818 0.47182 2 --> 1 0.00003 0.00004 2 --> 2 0.97652 0.02341 2 --> 3 0.00000 0.00000 Total T_j, R_j = 0.97655 0.02345 3 --> 1 0.00592 0.00381 3 --> 2 0.00000 0.00000 3 --> 3 0.98927 0.00100 Total T_j, R_j = 0.99519 0.00481 E-Ef(ev), T(x2 spins) = 2.5000000 4.9998453 Eigenchannel decomposition: @ 1 2.50000 0.52414 0.99148 0.00008 0.00844 @ 2 2.50000 0.97658 0.00008 0.99992 0.00000 @ 3 2.50000 0.99920 0.00844 0.00000 0.99156 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2718674 0.0000000 1.6000000 0.2720401 0.0000000 1.6000000 -0.4444317 0.0000000 1.6000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2718674 0.0000000 1.6000000 -0.2720401 0.0000000 1.6000000 0.4444317 0.0000000 1.6000000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 0.45363 0.53834 1 --> 2 0.00000 0.00000 1 --> 3 0.00311 0.00491 Total T_j, R_j = 0.45675 0.54325 2 --> 1 0.00000 0.00001 2 --> 2 0.97242 0.02757 2 --> 3 0.00000 0.00000 Total T_j, R_j = 0.97242 0.02758 3 --> 1 0.00311 0.00491 3 --> 2 0.00000 0.00000 3 --> 3 0.98862 0.00336 Total T_j, R_j = 0.99173 0.00827 E-Ef(ev), T(x2 spins) = 1.6000000 4.8418012 Eigenchannel decomposition: @ 1 1.60000 0.45243 0.99206 0.00001 0.00793 @ 2 1.60000 0.97243 0.00001 0.99999 0.00000 @ 3 1.60000 0.99604 0.00793 0.00000 0.99207 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2216377 0.0000000 1.0000000 0.2218490 0.0000000 1.0000000 -0.4868280 0.0000000 1.0000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2216377 0.0000000 1.0000000 -0.2218490 0.0000000 1.0000000 0.4868280 0.0000000 1.0000000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 0.41760 0.57258 1 --> 2 0.00000 0.00000 1 --> 3 0.00066 0.00916 Total T_j, R_j = 0.41826 0.58174 2 --> 1 0.00000 0.00000 2 --> 2 0.98982 0.01018 2 --> 3 0.00000 0.00000 Total T_j, R_j = 0.98982 0.01018 3 --> 1 0.00066 0.00916 3 --> 2 0.00000 0.00000 3 --> 3 0.80872 0.18146 Total T_j, R_j = 0.80938 0.19062 E-Ef(ev), T(x2 spins) = 1.0000000 4.4349286 Eigenchannel decomposition: @ 1 1.00000 0.41568 0.99348 0.00000 0.00651 @ 2 1.00000 0.81196 0.00651 0.00000 0.99349 @ 3 1.00000 0.98983 0.00000 1.00000 0.00000 Nchannels of the left tip = 2 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2121126 0.0000000 0.9000000 0.2123333 0.0000000 0.9000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2121126 0.0000000 0.9000000 -0.2123333 0.0000000 0.9000000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 0.42804 0.57196 1 --> 2 0.00000 0.00000 Total T_j, R_j = 0.42804 0.57196 2 --> 1 0.00000 0.00000 2 --> 2 0.99311 0.00689 Total T_j, R_j = 0.99311 0.00689 E-Ef(ev), T(x2 spins) = 0.9000000 2.8422995 Eigenchannel decomposition: @ 1 0.90000 0.42804 1.00000 0.00000 @ 2 0.90000 0.99311 0.00000 1.00000 Nchannels of the left tip = 2 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1092478 0.0000000 0.1000000 0.1096750 0.0000000 0.1000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1092478 0.0000000 0.1000000 -0.1096750 0.0000000 0.1000000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 0.20208 0.79792 1 --> 2 0.00000 0.00000 Total T_j, R_j = 0.20208 0.79792 2 --> 1 0.00000 0.00000 2 --> 2 0.99914 0.00086 Total T_j, R_j = 0.99914 0.00086 E-Ef(ev), T(x2 spins) = 0.1000000 2.4024352 Eigenchannel decomposition: @ 1 0.10000 0.20208 1.00000 0.00000 @ 2 0.10000 0.99914 0.00000 1.00000 Nchannels of the left tip = 2 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.0605740 0.0000000 -0.1000000 0.0613409 0.0000000 -0.1000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.0605740 0.0000000 -0.1000000 -0.0613409 0.0000000 -0.1000000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 0.05940 0.94060 1 --> 2 0.00000 0.00000 Total T_j, R_j = 0.05940 0.94060 2 --> 1 0.00000 0.00000 2 --> 2 0.89637 0.10362 Total T_j, R_j = 0.89637 0.10363 E-Ef(ev), T(x2 spins) = -0.1000000 1.9115520 Eigenchannel decomposition: @ 1 -0.10000 0.05940 1.00000 0.00000 @ 2 -0.10000 0.89638 0.00000 1.00000 Nchannels of the left tip = 0 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) to transmit E-Ef(ev), T = 0.0000000 0.0000000 Nchannels of the left tip = 0 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) to transmit E-Ef(ev), T = 0.0000000 0.0000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.4662814 0.0000000 -1.4500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.4662814 0.0000000 -1.4500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 0.14486 0.85514 Total T_j, R_j = 0.14486 0.85514 E-Ef(ev), T(x2 spins) = -1.4500000 0.2897285 Eigenchannel decomposition: @ 1 -1.45000 0.14486 1.00000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.4360938 0.0000000 -1.9000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.4360938 0.0000000 -1.9000000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 0.00003 0.99997 Total T_j, R_j = 0.00003 0.99997 E-Ef(ev), T(x2 spins) = -1.9000000 0.0000657 Eigenchannel decomposition: @ 1 -1.90000 0.00003 1.00000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3720466 0.0000000 -3.0000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3720466 0.0000000 -3.0000000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 0.42379 0.57621 Total T_j, R_j = 0.42379 0.57621 E-Ef(ev), T(x2 spins) = -3.0000000 0.8475807 Eigenchannel decomposition: @ 1 -3.00000 0.42379 1.00000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3097400 0.0000000 -4.0000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3097400 0.0000000 -4.0000000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 0.51819 0.48181 Total T_j, R_j = 0.51819 0.48181 E-Ef(ev), T(x2 spins) = -4.0000000 1.0363803 Eigenchannel decomposition: @ 1 -4.00000 0.51819 1.00000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2351017 0.0000000 -5.0000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2351017 0.0000000 -5.0000000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 0.50586 0.49414 Total T_j, R_j = 0.50586 0.49414 E-Ef(ev), T(x2 spins) = -5.0000000 1.0117135 Eigenchannel decomposition: @ 1 -5.00000 0.50586 1.00000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1257484 0.0000000 -6.0000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1257484 0.0000000 -6.0000000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 0.36744 0.63256 Total T_j, R_j = 0.36744 0.63256 E-Ef(ev), T(x2 spins) = -6.0000000 0.7348897 Eigenchannel decomposition: @ 1 -6.00000 0.36744 1.00000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.0896745 0.0000000 -6.2000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.0896745 0.0000000 -6.2000000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 0.23675 0.76325 Total T_j, R_j = 0.23675 0.76325 E-Ef(ev), T(x2 spins) = -6.2000000 0.4735088 Eigenchannel decomposition: @ 1 -6.20000 0.23675 1.00000 Nchannels of the left tip = 0 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) to transmit E-Ef(ev), T = 0.0000000 0.0000000 PWCOND : 49.94s CPU time, 50.18s wall time init : 1.51s CPU poten : 0.14s CPU ( 2 calls, 0.069 s avg) local : 17.74s CPU scatter_forw : 28.93s CPU ( 36 calls, 0.804 s avg) compbs : 1.49s CPU ( 18 calls, 0.083 s avg) compbs_2 : 1.23s CPU ( 18 calls, 0.068 s avg) PWCOND/examples/example01/reference/alwire.scf.out0000644000077300007730000002252512341371504022504 0ustar giannozzgiannozz Program PWSCF v.4.1a starts ... Today is 10Jul2009 at 18:20:23 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 = 12 npp = 12 ncplane = 900 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 12 681 5115 12 681 5115 241 1031 bravais-lattice index = 6 lattice parameter (a_0) = 12.0000 a.u. unit-cell volume = 648.0000 (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)= 12.000000 celldm(2)= 0.000000 celldm(3)= 0.375000 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 0.375000 ) 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 2.666667 ) 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) 16 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= 8 gaussian broad. (Ry)= 0.0100 ngauss = 1 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1333333 k( 2) = ( 0.0000000 0.0000000 0.1777778), wk = 0.2666667 k( 3) = ( 0.0000000 0.0000000 0.3555556), wk = 0.2666667 k( 4) = ( 0.0000000 0.0000000 0.5333333), wk = 0.2666667 k( 5) = ( 0.0000000 0.0000000 0.7111111), wk = 0.2666667 k( 6) = ( 0.0000000 0.0000000 0.8888889), wk = 0.2666667 k( 7) = ( 0.0000000 0.0000000 1.0666667), wk = 0.2666667 k( 8) = ( 0.0000000 0.0000000 1.2444444), wk = 0.2666667 G cutoff = 218.8538 ( 5115 G-vectors) FFT grid: ( 30, 30, 12) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 654, 6) NL pseudopotentials 0.04 Mb ( 654, 4) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.04 Mb ( 5115) G-vector shells 0.00 Mb ( 320) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.24 Mb ( 654, 24) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.00 Mb ( 4, 6) Arrays for rho mixing 1.32 Mb ( 10800, 8) Initial potential from superposition of free atoms starting charge 2.99794, renormalised to 3.00000 negative rho (up, down): 0.103E-05 0.000E+00 Starting wfc are 9 atomic wfcs total cpu time spent up to now is 0.12 secs per-process dynamical memory: 12.2 Mb Self-consistent Calculation iteration # 1 ecut= 15.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 0.28 secs total energy = -4.01104005 Ry Harris-Foulkes estimate = -4.02965232 Ry estimated scf accuracy < 0.04215894 Ry iteration # 2 ecut= 15.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-03, avg # of iterations = 1.5 total cpu time spent up to now is 0.40 secs total energy = -4.01625166 Ry Harris-Foulkes estimate = -4.01629049 Ry estimated scf accuracy < 0.00059694 Ry iteration # 3 ecut= 15.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-05, avg # of iterations = 2.5 total cpu time spent up to now is 0.56 secs total energy = -4.01634879 Ry Harris-Foulkes estimate = -4.01634797 Ry estimated scf accuracy < 0.00004897 Ry iteration # 4 ecut= 15.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-06, avg # of iterations = 1.4 total cpu time spent up to now is 0.68 secs total energy = -4.01635019 Ry Harris-Foulkes estimate = -4.01635028 Ry estimated scf accuracy < 0.00000022 Ry iteration # 5 ecut= 15.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.44E-09, avg # of iterations = 2.0 total cpu time spent up to now is 0.82 secs total energy = -4.01635028 Ry Harris-Foulkes estimate = -4.01635028 Ry estimated scf accuracy < 0.00000001 Ry iteration # 6 ecut= 15.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.45E-10, avg # of iterations = 1.4 total cpu time spent up to now is 0.94 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 645 PWs) bands (ev): -8.4055 -2.2031 -2.2031 0.6407 1.9869 3.8232 k = 0.0000 0.0000 0.1778 ( 625 PWs) bands (ev): -8.2880 -2.0947 -2.0947 0.7531 2.1044 3.9399 k = 0.0000 0.0000 0.3556 ( 637 PWs) bands (ev): -7.9430 -1.7717 -1.7717 1.0844 2.4565 4.2897 k = 0.0000 0.0000 0.5333 ( 641 PWs) bands (ev): -7.3733 -1.2328 -1.2328 1.6150 3.0431 4.8719 k = 0.0000 0.0000 0.7111 ( 642 PWs) bands (ev): -6.5892 -0.4778 -0.4778 2.2340 3.8636 4.7594 k = 0.0000 0.0000 0.8889 ( 642 PWs) bands (ev): -5.6087 0.4924 0.4924 2.0529 4.1714 4.9166 k = 0.0000 0.0000 1.0667 ( 654 PWs) bands (ev): -4.4798 0.6139 1.6755 1.6755 6.6078 6.6078 k = 0.0000 0.0000 1.2444 ( 654 PWs) bands (ev): -3.3884 -0.7381 3.0461 3.0461 4.7966 4.7966 the Fermi energy is -1.7927 ev ! total energy = -4.01635028 Ry Harris-Foulkes estimate = -4.01635028 Ry estimated scf accuracy < 8.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -2.40733898 Ry hartree contribution = 1.56346382 Ry xc contribution = -1.38928410 Ry ewald contribution = -1.78254032 Ry smearing contrib. (-TS) = -0.00065070 Ry convergence has been achieved in 6 iterations Writing output data file alw.save PWSCF : 1.00s CPU time, 1.04s wall time init_run : 0.10s CPU electrons : 0.81s CPU Called by init_run: wfcinit : 0.07s CPU potinit : 0.00s CPU Called by electrons: c_bands : 0.65s CPU ( 6 calls, 0.108 s avg) sum_band : 0.14s CPU ( 6 calls, 0.023 s avg) v_of_rho : 0.02s CPU ( 7 calls, 0.002 s avg) mix_rho : 0.01s CPU ( 6 calls, 0.001 s avg) Called by c_bands: init_us_2 : 0.02s CPU ( 104 calls, 0.000 s avg) cegterg : 0.63s CPU ( 48 calls, 0.013 s avg) Called by *egterg: h_psi : 0.61s CPU ( 143 calls, 0.004 s avg) g_psi : 0.01s CPU ( 87 calls, 0.000 s avg) cdiaghg : 0.02s CPU ( 135 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.00s CPU ( 143 calls, 0.000 s avg) General routines calbec : 0.01s CPU ( 143 calls, 0.000 s avg) cft3s : 0.68s CPU ( 1791 calls, 0.000 s avg) davcio : 0.00s CPU ( 152 calls, 0.000 s avg) Parallel routines PWCOND/examples/example01/reference/AlwireAl.cond.out0000644000077300007730000020127612341371504023073 0ustar giannozzgiannozz Program POST-PROC v.4.1CVS starts ... Today is 26Feb2009 at 17: 8:27 ===== INPUT FILE containing the left lead ===== GEOMETRY: lattice parameter (a_0) = 12.0000 a.u. the volume = 648.0000 (a.u.)^3 the cross section = 144.0000 (a.u.)^2 l of the unit cell = 0.3750 (a_0) number of atoms/cell = 1 number of atomic types = 1 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 0.3750 ) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1)=( 0.0000 0.0000 0.3750 ) nr1s = 40 nr2s = 40 nr3s = 15 nrx1s = 40 nrx2s = 40 nrx3s = 15 nr1 = 48 nr2 = 48 nr3 = 18 nrx1 = 48 nrx2 = 48 nrx3 = 18 _______________________________ Radii of nonlocal spheres: type ibeta ang. mom. radius (a_0 units) Al 1 0 0.2260 Al 2 1 0.2561 ===== INPUT FILE containing the scat. region ===== GEOMETRY: lattice parameter (a_0) = 12.0000 a.u. the volume = 648.0000 (a.u.)^3 the cross section = 144.0000 (a.u.)^2 l of the unit cell = 0.3750 (a_0) number of atoms/cell = 1 number of atomic types = 1 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 0.3750 ) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1)=( 0.0000 0.0000 0.3750 ) nr1s = 40 nr2s = 40 nr3s = 15 nrx1s = 40 nrx2s = 40 nrx3s = 15 nr1 = 48 nr2 = 48 nr3 = 18 nrx1 = 48 nrx2 = 48 nrx3 = 18 _______________________________ Radii of nonlocal spheres: type ibeta ang. mom. radius (a_0 units) Al 1 0 0.2260 Al 2 1 0.2561 ----- General information ----- --- T calc. with identical leads (ikind=1) --- nrx = 40 nry = 40 nz1 = 1 energy0 = 3.0E+00 denergy = -1.0E-01 nenergy = 100 ecut2d = 2.5E+01 ewind = 1.0E+00 epsproj = 1.0E-03 number of k_|| points= 1 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000), wk = 1.0000000 ----- Information about left/right lead ----- nocros = 4 noins = 0 norb = 8 norbf = 8 nrz = 15 iorb type ibeta ang. mom. m position (a_0) 1 1 1 0 1 taunew( 1)=( 0.0000 0.0000 0.0000) 2 1 2 1 1 taunew( 2)=( 0.0000 0.0000 0.0000) 3 1 2 1 2 taunew( 3)=( 0.0000 0.0000 0.0000) 4 1 2 1 3 taunew( 4)=( 0.0000 0.0000 0.0000) 5 1 1 0 1 taunew( 5)=( 0.0000 0.0000 0.3750) 6 1 2 1 1 taunew( 6)=( 0.0000 0.0000 0.3750) 7 1 2 1 2 taunew( 7)=( 0.0000 0.0000 0.3750) 8 1 2 1 3 taunew( 8)=( 0.0000 0.0000 0.3750) k slab z(k) z(k+1) crossing(iorb=1,norb) 1 0.0000 0.0250 0.0250 11110000 2 0.0250 0.0500 0.0250 11110000 3 0.0500 0.0750 0.0250 11110000 4 0.0750 0.1000 0.0250 11110000 5 0.1000 0.1250 0.0250 11110111 6 0.1250 0.1500 0.0250 11111111 7 0.1500 0.1750 0.0250 11111111 8 0.1750 0.2000 0.0250 11111111 9 0.2000 0.2250 0.0250 11111111 10 0.2250 0.2500 0.0250 11111111 11 0.2500 0.2750 0.0250 01111111 12 0.2750 0.3000 0.0250 00001111 13 0.3000 0.3250 0.0250 00001111 14 0.3250 0.3500 0.0250 00001111 15 0.3500 0.3750 0.0250 00001111 ----- Information about scattering region ----- noins = 0 norb = 8 norbf = 8 nrz = 15 iorb type ibeta ang. mom. m position (a_0) 1 1 1 0 1 taunew( 1)=( 0.0000 0.0000 0.0000) 2 1 2 1 1 taunew( 2)=( 0.0000 0.0000 0.0000) 3 1 2 1 2 taunew( 3)=( 0.0000 0.0000 0.0000) 4 1 2 1 3 taunew( 4)=( 0.0000 0.0000 0.0000) 5 1 1 0 1 taunew( 5)=( 0.0000 0.0000 0.3750) 6 1 2 1 1 taunew( 6)=( 0.0000 0.0000 0.3750) 7 1 2 1 2 taunew( 7)=( 0.0000 0.0000 0.3750) 8 1 2 1 3 taunew( 8)=( 0.0000 0.0000 0.3750) k slab z(k) z(k+1) crossing(iorb=1,norb) 1 0.0000 0.0250 0.0250 11110000 2 0.0250 0.0500 0.0250 11110000 3 0.0500 0.0750 0.0250 11110000 4 0.0750 0.1000 0.0250 11110000 5 0.1000 0.1250 0.0250 11110111 6 0.1250 0.1500 0.0250 11111111 7 0.1500 0.1750 0.0250 11111111 8 0.1750 0.2000 0.0250 11111111 9 0.2000 0.2250 0.0250 11111111 10 0.2250 0.2500 0.0250 11111111 11 0.2500 0.2750 0.0250 01111111 12 0.2750 0.3000 0.0250 00001111 13 0.3000 0.3250 0.0250 00001111 14 0.3250 0.3500 0.0250 00001111 15 0.3500 0.3750 0.0250 00001111 k( 1) = ( 0.0000000 0.0000000), wk = 1.0000000 ngper, shell number = 293 41 ngper, n2d = 293 30 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1149118 0.0000000 2.9500000 0.3599487 0.0000000 2.9500000 0.3599487 0.0000000 2.9500000 -0.3828169 0.0000000 2.9500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1149118 0.0000000 2.9500000 -0.3599487 0.0000000 2.9500000 -0.3599487 0.0000000 2.9500000 0.3828169 0.0000000 2.9500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 1.00000 0.00000 1 --> 2 0.00000 0.00000 1 --> 3 0.00000 0.00000 1 --> 4 0.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 2 --> 1 0.00000 0.00000 2 --> 2 1.00000 0.00000 2 --> 3 0.00000 0.00000 2 --> 4 0.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 3 --> 1 0.00000 0.00000 3 --> 2 0.00000 0.00000 3 --> 3 1.00000 0.00000 3 --> 4 0.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 4 --> 1 0.00000 0.00000 4 --> 2 0.00000 0.00000 4 --> 3 0.00000 0.00000 4 --> 4 1.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 E-Ef(ev), T(x2 spins) = 2.9500000 8.0000000 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.0957998 0.0000000 2.8500000 0.3541541 0.0000000 2.8500000 0.3541541 0.0000000 2.8500000 -0.3871738 0.0000000 2.8500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.0957998 0.0000000 2.8500000 -0.3541541 0.0000000 2.8500000 -0.3541541 0.0000000 2.8500000 0.3871738 0.0000000 2.8500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 1.00000 0.00000 1 --> 2 0.00000 0.00000 1 --> 3 0.00000 0.00000 1 --> 4 0.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 2 --> 1 0.00000 0.00000 2 --> 2 1.00000 0.00000 2 --> 3 0.00000 0.00000 2 --> 4 0.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 3 --> 1 0.00000 0.00000 3 --> 2 0.00000 0.00000 3 --> 3 1.00000 0.00000 3 --> 4 0.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 4 --> 1 0.00000 0.00000 4 --> 2 0.00000 0.00000 4 --> 3 0.00000 0.00000 4 --> 4 1.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 E-Ef(ev), T(x2 spins) = 2.8500000 8.0000000 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.0719345 0.0000000 2.7500000 0.3482645 0.0000000 2.7500000 0.3482645 0.0000000 2.7500000 -0.3915296 0.0000000 2.7500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.0719345 0.0000000 2.7500000 -0.3482645 0.0000000 2.7500000 -0.3482645 0.0000000 2.7500000 0.3915296 0.0000000 2.7500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 1.00000 0.00000 1 --> 2 0.00000 0.00000 1 --> 3 0.00000 0.00000 1 --> 4 0.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 2 --> 1 0.00000 0.00000 2 --> 2 1.00000 0.00000 2 --> 3 0.00000 0.00000 2 --> 4 0.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 3 --> 1 0.00000 0.00000 3 --> 2 0.00000 0.00000 3 --> 3 1.00000 0.00000 3 --> 4 0.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 4 --> 1 0.00000 0.00000 4 --> 2 0.00000 0.00000 4 --> 3 0.00000 0.00000 4 --> 4 1.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 E-Ef(ev), T(x2 spins) = 2.7500000 8.0000000 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.0345353 0.0000000 2.6500000 0.3422751 0.0000000 2.6500000 0.3422751 0.0000000 2.6500000 -0.3958926 0.0000000 2.6500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.0345353 0.0000000 2.6500000 -0.3422751 0.0000000 2.6500000 -0.3422751 0.0000000 2.6500000 0.3958926 0.0000000 2.6500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 1.00000 0.00000 1 --> 2 0.00000 0.00000 1 --> 3 0.00000 0.00000 1 --> 4 0.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 2 --> 1 0.00000 0.00000 2 --> 2 1.00000 0.00000 2 --> 3 0.00000 0.00000 2 --> 4 0.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 3 --> 1 0.00000 0.00000 3 --> 2 0.00000 0.00000 3 --> 3 1.00000 0.00000 3 --> 4 0.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 4 --> 1 0.00000 0.00000 4 --> 2 0.00000 0.00000 4 --> 3 0.00000 0.00000 4 --> 4 1.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 E-Ef(ev), T(x2 spins) = 2.6500000 8.0000000 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3361801 0.0000000 2.5500000 0.3361801 0.0000000 2.5500000 -0.4002708 0.0000000 2.5500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3361801 0.0000000 2.5500000 -0.3361801 0.0000000 2.5500000 0.4002708 0.0000000 2.5500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 1.00000 0.00000 1 --> 2 0.00000 0.00000 1 --> 3 0.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 2 --> 1 0.00000 0.00000 2 --> 2 1.00000 0.00000 2 --> 3 0.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 3 --> 1 0.00000 0.00000 3 --> 2 0.00000 0.00000 3 --> 3 1.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 E-Ef(ev), T(x2 spins) = 2.5500000 6.0000000 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3299737 0.0000000 2.4500000 0.3299737 0.0000000 2.4500000 -0.4046722 0.0000000 2.4500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3299737 0.0000000 2.4500000 -0.3299737 0.0000000 2.4500000 0.4046722 0.0000000 2.4500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 1.00000 0.00000 1 --> 2 0.00000 0.00000 1 --> 3 0.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 2 --> 1 0.00000 0.00000 2 --> 2 1.00000 0.00000 2 --> 3 0.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 3 --> 1 0.00000 0.00000 3 --> 2 0.00000 0.00000 3 --> 3 1.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 E-Ef(ev), T(x2 spins) = 2.4500000 6.0000000 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3236491 0.0000000 2.3500000 0.3236491 0.0000000 2.3500000 -0.4091050 0.0000000 2.3500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3236491 0.0000000 2.3500000 -0.3236491 0.0000000 2.3500000 0.4091050 0.0000000 2.3500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 1.00000 0.00000 1 --> 2 0.00000 0.00000 1 --> 3 0.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 2 --> 1 0.00000 0.00000 2 --> 2 1.00000 0.00000 2 --> 3 0.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 3 --> 1 0.00000 0.00000 3 --> 2 0.00000 0.00000 3 --> 3 1.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 E-Ef(ev), T(x2 spins) = 2.3500000 6.0000000 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3171994 0.0000000 2.2500000 0.3171994 0.0000000 2.2500000 -0.4135783 0.0000000 2.2500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3171994 0.0000000 2.2500000 -0.3171994 0.0000000 2.2500000 0.4135783 0.0000000 2.2500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 1.00000 0.00000 1 --> 2 0.00000 0.00000 1 --> 3 0.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 2 --> 1 0.00000 0.00000 2 --> 2 1.00000 0.00000 2 --> 3 0.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 3 --> 1 0.00000 0.00000 3 --> 2 0.00000 0.00000 3 --> 3 1.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 E-Ef(ev), T(x2 spins) = 2.2500000 6.0000000 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3106164 0.0000000 2.1500000 0.3106164 0.0000000 2.1500000 -0.4181021 0.0000000 2.1500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3106164 0.0000000 2.1500000 -0.3106164 0.0000000 2.1500000 0.4181021 0.0000000 2.1500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 1.00000 0.00000 1 --> 2 0.00000 0.00000 1 --> 3 0.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 2 --> 1 0.00000 0.00000 2 --> 2 1.00000 0.00000 2 --> 3 0.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 3 --> 1 0.00000 0.00000 3 --> 2 0.00000 0.00000 3 --> 3 1.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 E-Ef(ev), T(x2 spins) = 2.1500000 6.0000000 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3038914 0.0000000 2.0500000 0.3038914 0.0000000 2.0500000 -0.4226881 0.0000000 2.0500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3038914 0.0000000 2.0500000 -0.3038914 0.0000000 2.0500000 0.4226881 0.0000000 2.0500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 1.00000 0.00000 1 --> 2 0.00000 0.00000 1 --> 3 0.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 2 --> 1 0.00000 0.00000 2 --> 2 1.00000 0.00000 2 --> 3 0.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 3 --> 1 0.00000 0.00000 3 --> 2 0.00000 0.00000 3 --> 3 1.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 E-Ef(ev), T(x2 spins) = 2.0500000 6.0000000 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2970147 0.0000000 1.9500000 0.2970147 0.0000000 1.9500000 -0.4273503 0.0000000 1.9500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2970147 0.0000000 1.9500000 -0.2970147 0.0000000 1.9500000 0.4273503 0.0000000 1.9500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 1.00000 0.00000 1 --> 2 0.00000 0.00000 1 --> 3 0.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 2 --> 1 0.00000 0.00000 2 --> 2 1.00000 0.00000 2 --> 3 0.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 3 --> 1 0.00000 0.00000 3 --> 2 0.00000 0.00000 3 --> 3 1.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 E-Ef(ev), T(x2 spins) = 1.9500000 6.0000000 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2899755 0.0000000 1.8500000 0.2899755 0.0000000 1.8500000 -0.4321062 0.0000000 1.8500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2899755 0.0000000 1.8500000 -0.2899755 0.0000000 1.8500000 0.4321062 0.0000000 1.8500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 1.00000 0.00000 1 --> 2 0.00000 0.00000 1 --> 3 0.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 2 --> 1 0.00000 0.00000 2 --> 2 1.00000 0.00000 2 --> 3 0.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 3 --> 1 0.00000 0.00000 3 --> 2 0.00000 0.00000 3 --> 3 1.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 E-Ef(ev), T(x2 spins) = 1.8500000 6.0000000 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2827614 0.0000000 1.7500000 0.2827614 0.0000000 1.7500000 -0.4369784 0.0000000 1.7500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2827614 0.0000000 1.7500000 -0.2827614 0.0000000 1.7500000 0.4369784 0.0000000 1.7500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 1.00000 0.00000 1 --> 2 0.00000 0.00000 1 --> 3 0.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 2 --> 1 0.00000 0.00000 2 --> 2 1.00000 0.00000 2 --> 3 0.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 3 --> 1 0.00000 0.00000 3 --> 2 0.00000 0.00000 3 --> 3 1.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 E-Ef(ev), T(x2 spins) = 1.7500000 6.0000000 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2753586 0.0000000 1.6500000 0.2753586 0.0000000 1.6500000 -0.4419967 0.0000000 1.6500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2753586 0.0000000 1.6500000 -0.2753586 0.0000000 1.6500000 0.4419967 0.0000000 1.6500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 1.00000 0.00000 1 --> 2 0.00000 0.00000 1 --> 3 0.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 2 --> 1 0.00000 0.00000 2 --> 2 1.00000 0.00000 2 --> 3 0.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 3 --> 1 0.00000 0.00000 3 --> 2 0.00000 0.00000 3 --> 3 1.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 E-Ef(ev), T(x2 spins) = 1.6500000 6.0000000 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2677514 0.0000000 1.5500000 0.2677514 0.0000000 1.5500000 -0.4472033 0.0000000 1.5500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2677514 0.0000000 1.5500000 -0.2677514 0.0000000 1.5500000 0.4472033 0.0000000 1.5500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 1.00000 0.00000 1 --> 2 0.00000 0.00000 1 --> 3 0.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 2 --> 1 0.00000 0.00000 2 --> 2 1.00000 0.00000 2 --> 3 0.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 3 --> 1 0.00000 0.00000 3 --> 2 0.00000 0.00000 3 --> 3 1.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 E-Ef(ev), T(x2 spins) = 1.5500000 6.0000000 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2599219 0.0000000 1.4500000 0.2599219 0.0000000 1.4500000 -0.4526598 0.0000000 1.4500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2599219 0.0000000 1.4500000 -0.2599219 0.0000000 1.4500000 0.4526598 0.0000000 1.4500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 1.00000 0.00000 1 --> 2 0.00000 0.00000 1 --> 3 0.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 2 --> 1 0.00000 0.00000 2 --> 2 1.00000 0.00000 2 --> 3 0.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 3 --> 1 0.00000 0.00000 3 --> 2 0.00000 0.00000 3 --> 3 1.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 E-Ef(ev), T(x2 spins) = 1.4500000 6.0000000 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2518491 0.0000000 1.3500000 0.2518491 0.0000000 1.3500000 -0.4584639 0.0000000 1.3500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2518491 0.0000000 1.3500000 -0.2518491 0.0000000 1.3500000 0.4584639 0.0000000 1.3500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 1.00000 0.00000 1 --> 2 0.00000 0.00000 1 --> 3 0.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 2 --> 1 0.00000 0.00000 2 --> 2 1.00000 0.00000 2 --> 3 0.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 3 --> 1 0.00000 0.00000 3 --> 2 0.00000 0.00000 3 --> 3 1.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 E-Ef(ev), T(x2 spins) = 1.3500000 6.0000000 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2435089 0.0000000 1.2500000 0.2435089 0.0000000 1.2500000 -0.4647850 0.0000000 1.2500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2435089 0.0000000 1.2500000 -0.2435089 0.0000000 1.2500000 0.4647850 0.0000000 1.2500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 1.00000 0.00000 1 --> 2 0.00000 0.00000 1 --> 3 0.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 2 --> 1 0.00000 0.00000 2 --> 2 1.00000 0.00000 2 --> 3 0.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 3 --> 1 0.00000 0.00000 3 --> 2 0.00000 0.00000 3 --> 3 1.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 E-Ef(ev), T(x2 spins) = 1.2500000 6.0000000 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2348727 0.0000000 1.1500000 0.2348727 0.0000000 1.1500000 -0.4719682 0.0000000 1.1500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2348727 0.0000000 1.1500000 -0.2348727 0.0000000 1.1500000 0.4719682 0.0000000 1.1500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 1.00000 0.00000 1 --> 2 0.00000 0.00000 1 --> 3 0.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 2 --> 1 0.00000 0.00000 2 --> 2 1.00000 0.00000 2 --> 3 0.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 3 --> 1 0.00000 0.00000 3 --> 2 0.00000 0.00000 3 --> 3 1.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 E-Ef(ev), T(x2 spins) = 1.1500000 6.0000000 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2259064 0.0000000 1.0500000 0.2259064 0.0000000 1.0500000 -0.4809602 0.0000000 1.0500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2259064 0.0000000 1.0500000 -0.2259064 0.0000000 1.0500000 0.4809602 0.0000000 1.0500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 1.00000 0.00000 1 --> 2 0.00000 0.00000 1 --> 3 0.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 2 --> 1 0.00000 0.00000 2 --> 2 1.00000 0.00000 2 --> 3 0.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 3 --> 1 0.00000 0.00000 3 --> 2 0.00000 0.00000 3 --> 3 1.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 E-Ef(ev), T(x2 spins) = 1.0500000 6.0000000 Nchannels of the left tip = 2 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2165692 0.0000000 0.9500000 0.2165692 0.0000000 0.9500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2165692 0.0000000 0.9500000 -0.2165692 0.0000000 0.9500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 1.00000 0.00000 1 --> 2 0.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 2 --> 1 0.00000 0.00000 2 --> 2 1.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 E-Ef(ev), T(x2 spins) = 0.9500000 4.0000000 Nchannels of the left tip = 2 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2068106 0.0000000 0.8500000 0.2068106 0.0000000 0.8500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2068106 0.0000000 0.8500000 -0.2068106 0.0000000 0.8500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 1.00000 0.00000 1 --> 2 0.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 2 --> 1 0.00000 0.00000 2 --> 2 1.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 E-Ef(ev), T(x2 spins) = 0.8500000 4.0000000 Nchannels of the left tip = 2 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1965679 0.0000000 0.7500000 0.1965679 0.0000000 0.7500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1965679 0.0000000 0.7500000 -0.1965679 0.0000000 0.7500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 1.00000 0.00000 1 --> 2 0.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 2 --> 1 0.00000 0.00000 2 --> 2 1.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 E-Ef(ev), T(x2 spins) = 0.7500000 4.0000000 Nchannels of the left tip = 2 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1857609 0.0000000 0.6500000 0.1857609 0.0000000 0.6500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1857609 0.0000000 0.6500000 -0.1857609 0.0000000 0.6500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 1.00000 0.00000 1 --> 2 0.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 2 --> 1 0.00000 0.00000 2 --> 2 1.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 E-Ef(ev), T(x2 spins) = 0.6500000 4.0000000 Nchannels of the left tip = 2 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1742848 0.0000000 0.5500000 0.1742848 0.0000000 0.5500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1742848 0.0000000 0.5500000 -0.1742848 0.0000000 0.5500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 1.00000 0.00000 1 --> 2 0.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 2 --> 1 0.00000 0.00000 2 --> 2 1.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 E-Ef(ev), T(x2 spins) = 0.5500000 4.0000000 Nchannels of the left tip = 2 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1619972 0.0000000 0.4500000 0.1619972 0.0000000 0.4500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1619972 0.0000000 0.4500000 -0.1619972 0.0000000 0.4500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 1.00000 0.00000 1 --> 2 0.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 2 --> 1 0.00000 0.00000 2 --> 2 1.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 E-Ef(ev), T(x2 spins) = 0.4500000 4.0000000 Nchannels of the left tip = 2 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1486972 0.0000000 0.3500000 0.1486972 0.0000000 0.3500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1486972 0.0000000 0.3500000 -0.1486972 0.0000000 0.3500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 1.00000 0.00000 1 --> 2 0.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 2 --> 1 0.00000 0.00000 2 --> 2 1.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 E-Ef(ev), T(x2 spins) = 0.3500000 4.0000000 Nchannels of the left tip = 2 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1340838 0.0000000 0.2500000 0.1340838 0.0000000 0.2500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1340838 0.0000000 0.2500000 -0.1340838 0.0000000 0.2500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 1.00000 0.00000 1 --> 2 0.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 2 --> 1 0.00000 0.00000 2 --> 2 1.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 E-Ef(ev), T(x2 spins) = 0.2500000 4.0000000 Nchannels of the left tip = 2 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1176685 0.0000000 0.1500000 0.1176685 0.0000000 0.1500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1176685 0.0000000 0.1500000 -0.1176685 0.0000000 0.1500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 1.00000 0.00000 1 --> 2 0.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 2 --> 1 0.00000 0.00000 2 --> 2 1.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 E-Ef(ev), T(x2 spins) = 0.1500000 4.0000000 Nchannels of the left tip = 2 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.0985551 0.0000000 0.0500000 0.0985551 0.0000000 0.0500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.0985551 0.0000000 0.0500000 -0.0985551 0.0000000 0.0500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 1.00000 0.00000 1 --> 2 0.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 2 --> 1 0.00000 0.00000 2 --> 2 1.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 E-Ef(ev), T(x2 spins) = 0.0500000 4.0000000 Nchannels of the left tip = 2 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.0747004 0.0000000 -0.0500000 0.0747004 0.0000000 -0.0500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.0747004 0.0000000 -0.0500000 -0.0747004 0.0000000 -0.0500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 1.00000 0.00000 1 --> 2 0.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 2 --> 1 0.00000 0.00000 2 --> 2 1.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 E-Ef(ev), T(x2 spins) = -0.0500000 4.0000000 Nchannels of the left tip = 2 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.0380392 0.0000000 -0.1500000 0.0380392 0.0000000 -0.1500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.0380392 0.0000000 -0.1500000 -0.0380392 0.0000000 -0.1500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 1.00000 0.00000 1 --> 2 0.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 2 --> 1 0.00000 0.00000 2 --> 2 1.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 E-Ef(ev), T(x2 spins) = -0.1500000 4.0000000 Nchannels of the left tip = 0 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) to transmit E-Ef(ev), T = 0.0000000 0.0000000 Nchannels of the left tip = 0 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) to transmit E-Ef(ev), T = 0.0000000 0.0000000 Nchannels of the left tip = 0 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) to transmit E-Ef(ev), T = 0.0000000 0.0000000 Nchannels of the left tip = 0 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) to transmit E-Ef(ev), T = 0.0000000 0.0000000 Nchannels of the left tip = 0 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) to transmit E-Ef(ev), T = 0.0000000 0.0000000 Nchannels of the left tip = 0 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) to transmit E-Ef(ev), T = 0.0000000 0.0000000 Nchannels of the left tip = 0 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) to transmit E-Ef(ev), T = 0.0000000 0.0000000 Nchannels of the left tip = 0 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) to transmit E-Ef(ev), T = 0.0000000 0.0000000 Nchannels of the left tip = 0 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) to transmit E-Ef(ev), T = 0.0000000 0.0000000 Nchannels of the left tip = 0 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) to transmit E-Ef(ev), T = 0.0000000 0.0000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.4872248 0.0000000 -1.2500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.4872248 0.0000000 -1.2500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 1.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 E-Ef(ev), T(x2 spins) = -1.2500000 2.0000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.4748277 0.0000000 -1.3500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.4748277 0.0000000 -1.3500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 1.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 E-Ef(ev), T(x2 spins) = -1.3500000 2.0000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.4660651 0.0000000 -1.4500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.4660651 0.0000000 -1.4500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 1.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 E-Ef(ev), T(x2 spins) = -1.4500000 2.0000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.4585482 0.0000000 -1.5500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.4585482 0.0000000 -1.5500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 1.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 E-Ef(ev), T(x2 spins) = -1.5500000 2.0000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.4516784 0.0000000 -1.6500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.4516784 0.0000000 -1.6500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 1.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 E-Ef(ev), T(x2 spins) = -1.6500000 2.0000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.4451990 0.0000000 -1.7500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.4451990 0.0000000 -1.7500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 1.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 E-Ef(ev), T(x2 spins) = -1.7500000 2.0000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.4389735 0.0000000 -1.8500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.4389735 0.0000000 -1.8500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 1.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 E-Ef(ev), T(x2 spins) = -1.8500000 2.0000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.4329196 0.0000000 -1.9500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.4329196 0.0000000 -1.9500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 1.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 E-Ef(ev), T(x2 spins) = -1.9500000 2.0000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.4269833 0.0000000 -2.0500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.4269833 0.0000000 -2.0500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 1.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 E-Ef(ev), T(x2 spins) = -2.0500000 2.0000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.4211271 0.0000000 -2.1500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.4211271 0.0000000 -2.1500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 1.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 E-Ef(ev), T(x2 spins) = -2.1500000 2.0000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.4153233 0.0000000 -2.2500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.4153233 0.0000000 -2.2500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 1.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 E-Ef(ev), T(x2 spins) = -2.2500000 2.0000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.4095510 0.0000000 -2.3500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.4095510 0.0000000 -2.3500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 1.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 E-Ef(ev), T(x2 spins) = -2.3500000 2.0000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.4037937 0.0000000 -2.4500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.4037937 0.0000000 -2.4500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 1.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 E-Ef(ev), T(x2 spins) = -2.4500000 2.0000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3980379 0.0000000 -2.5500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3980379 0.0000000 -2.5500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 1.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 E-Ef(ev), T(x2 spins) = -2.5500000 2.0000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3922723 0.0000000 -2.6500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3922723 0.0000000 -2.6500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 1.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 E-Ef(ev), T(x2 spins) = -2.6500000 2.0000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3864872 0.0000000 -2.7500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3864872 0.0000000 -2.7500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 1.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 E-Ef(ev), T(x2 spins) = -2.7500000 2.0000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3806740 0.0000000 -2.8500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3806740 0.0000000 -2.8500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 1.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 E-Ef(ev), T(x2 spins) = -2.8500000 2.0000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3748251 0.0000000 -2.9500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3748251 0.0000000 -2.9500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 1.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 E-Ef(ev), T(x2 spins) = -2.9500000 2.0000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3689332 0.0000000 -3.0500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3689332 0.0000000 -3.0500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 1.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 E-Ef(ev), T(x2 spins) = -3.0500000 2.0000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3629915 0.0000000 -3.1500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3629915 0.0000000 -3.1500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 1.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 E-Ef(ev), T(x2 spins) = -3.1500000 2.0000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3569937 0.0000000 -3.2500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3569937 0.0000000 -3.2500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 1.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 E-Ef(ev), T(x2 spins) = -3.2500000 2.0000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3509331 0.0000000 -3.3500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3509331 0.0000000 -3.3500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 1.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 E-Ef(ev), T(x2 spins) = -3.3500000 2.0000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3448036 0.0000000 -3.4500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3448036 0.0000000 -3.4500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 1.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 E-Ef(ev), T(x2 spins) = -3.4500000 2.0000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3385986 0.0000000 -3.5500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3385986 0.0000000 -3.5500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 1.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 E-Ef(ev), T(x2 spins) = -3.5500000 2.0000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3323114 0.0000000 -3.6500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3323114 0.0000000 -3.6500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 1.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 E-Ef(ev), T(x2 spins) = -3.6500000 2.0000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3259352 0.0000000 -3.7500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3259352 0.0000000 -3.7500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 1.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 E-Ef(ev), T(x2 spins) = -3.7500000 2.0000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3194626 0.0000000 -3.8500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3194626 0.0000000 -3.8500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 1.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 E-Ef(ev), T(x2 spins) = -3.8500000 2.0000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3128860 0.0000000 -3.9500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3128860 0.0000000 -3.9500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 1.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 E-Ef(ev), T(x2 spins) = -3.9500000 2.0000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3061970 0.0000000 -4.0500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3061970 0.0000000 -4.0500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 1.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 E-Ef(ev), T(x2 spins) = -4.0500000 2.0000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2993867 0.0000000 -4.1500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2993867 0.0000000 -4.1500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 1.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 E-Ef(ev), T(x2 spins) = -4.1500000 2.0000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2924451 0.0000000 -4.2500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2924451 0.0000000 -4.2500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 1.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 E-Ef(ev), T(x2 spins) = -4.2500000 2.0000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2853617 0.0000000 -4.3500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2853617 0.0000000 -4.3500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 1.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 E-Ef(ev), T(x2 spins) = -4.3500000 2.0000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2781243 0.0000000 -4.4500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2781243 0.0000000 -4.4500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 1.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 E-Ef(ev), T(x2 spins) = -4.4500000 2.0000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2707195 0.0000000 -4.5500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2707195 0.0000000 -4.5500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 1.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 E-Ef(ev), T(x2 spins) = -4.5500000 2.0000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2631323 0.0000000 -4.6500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2631323 0.0000000 -4.6500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 1.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 E-Ef(ev), T(x2 spins) = -4.6500000 2.0000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2553455 0.0000000 -4.7500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2553455 0.0000000 -4.7500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 1.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 E-Ef(ev), T(x2 spins) = -4.7500000 2.0000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2473393 0.0000000 -4.8500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2473393 0.0000000 -4.8500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 1.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 E-Ef(ev), T(x2 spins) = -4.8500000 2.0000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2390909 0.0000000 -4.9500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2390909 0.0000000 -4.9500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 1.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 E-Ef(ev), T(x2 spins) = -4.9500000 2.0000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2305736 0.0000000 -5.0500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2305736 0.0000000 -5.0500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 1.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 E-Ef(ev), T(x2 spins) = -5.0500000 2.0000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2217556 0.0000000 -5.1500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2217556 0.0000000 -5.1500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 1.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 E-Ef(ev), T(x2 spins) = -5.1500000 2.0000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2125988 0.0000000 -5.2500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2125988 0.0000000 -5.2500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 1.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 E-Ef(ev), T(x2 spins) = -5.2500000 2.0000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2030567 0.0000000 -5.3500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2030567 0.0000000 -5.3500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 1.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 E-Ef(ev), T(x2 spins) = -5.3500000 2.0000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1930716 0.0000000 -5.4500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1930716 0.0000000 -5.4500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 1.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 E-Ef(ev), T(x2 spins) = -5.4500000 2.0000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1825701 0.0000000 -5.5500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1825701 0.0000000 -5.5500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 1.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 E-Ef(ev), T(x2 spins) = -5.5500000 2.0000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1714567 0.0000000 -5.6500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1714567 0.0000000 -5.6500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 1.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 E-Ef(ev), T(x2 spins) = -5.6500000 2.0000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1596031 0.0000000 -5.7500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1596031 0.0000000 -5.7500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 1.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 E-Ef(ev), T(x2 spins) = -5.7500000 2.0000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1468294 0.0000000 -5.8500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1468294 0.0000000 -5.8500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 1.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 E-Ef(ev), T(x2 spins) = -5.8500000 2.0000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1328700 0.0000000 -5.9500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1328700 0.0000000 -5.9500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 1.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 E-Ef(ev), T(x2 spins) = -5.9500000 2.0000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1173015 0.0000000 -6.0500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1173015 0.0000000 -6.0500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 1.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 E-Ef(ev), T(x2 spins) = -6.0500000 2.0000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.0993700 0.0000000 -6.1500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.0993700 0.0000000 -6.1500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 1.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 E-Ef(ev), T(x2 spins) = -6.1500000 2.0000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.0774501 0.0000000 -6.2500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.0774501 0.0000000 -6.2500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 1.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 E-Ef(ev), T(x2 spins) = -6.2500000 2.0000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.0461726 0.0000000 -6.3500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.0461726 0.0000000 -6.3500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 1.00000 0.00000 Total T_j, R_j = 1.00000 0.00000 E-Ef(ev), T(x2 spins) = -6.3500000 2.0000000 Nchannels of the left tip = 0 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) to transmit E-Ef(ev), T = 0.0000000 0.0000000 Nchannels of the left tip = 0 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) to transmit E-Ef(ev), T = 0.0000000 0.0000000 Nchannels of the left tip = 0 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) to transmit E-Ef(ev), T = 0.0000000 0.0000000 Nchannels of the left tip = 0 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) to transmit E-Ef(ev), T = 0.0000000 0.0000000 Nchannels of the left tip = 0 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) to transmit E-Ef(ev), T = 0.0000000 0.0000000 Nchannels of the left tip = 0 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) to transmit E-Ef(ev), T = 0.0000000 0.0000000 PWCOND : 38.82s CPU time, 39.12s wall time init : 1.00s CPU poten : 0.02s CPU ( 2 calls, 0.010 s avg) local : 5.82s CPU scatter_forw : 27.36s CPU ( 200 calls, 0.137 s avg) compbs : 4.03s CPU ( 100 calls, 0.040 s avg) compbs_2 : 3.36s CPU ( 100 calls, 0.034 s avg) PWCOND/examples/example01/reference/ni.cond.out0000644000077300007730000004574312341371504022006 0ustar giannozzgiannozz Program POST-PROC v.4.1CVS starts ... Today is 26Feb2009 at 17: 7:30 file Ni.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized Check: negative/imaginary core charge= -0.000002 0.000000 ===== INPUT FILE containing the left lead ===== GEOMETRY: lattice parameter (a_0) = 4.5700 a.u. the volume = 134.9578 (a.u.)^3 the cross section = 20.8849 (a.u.)^2 l of the unit cell = 1.4140 (a_0) number of atoms/cell = 2 number of atomic types = 1 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 1.4140 ) Cartesian axes site n. atom positions (a_0 units) 1 Ni tau( 1)=( 0.0000 0.0000 1.4140 ) 2 Ni tau( 2)=( 0.5000 0.5000 0.7070 ) nr1s = 15 nr2s = 15 nr3s = 24 nrx1s = 15 nrx2s = 15 nrx3s = 24 nr1 = 24 nr2 = 24 nr3 = 36 nrx1 = 24 nrx2 = 24 nrx3 = 36 _______________________________ Radii of nonlocal spheres: type ibeta ang. mom. radius (a_0 units) Ni 1 0 0.6067 Ni 2 0 0.6067 Ni 3 1 0.6067 Ni 4 1 0.6067 Ni 5 2 0.6067 Ni 6 2 0.6067 ----- General information ----- ----- Complex band structure calculation ----- LSDA calculations, spin index = 2 nrx = 15 nry = 15 nz1 = 3 energy0 = 1.0E+00 denergy = -2.0E-01 nenergy = 30 ecut2d = 2.5E+01 ewind = 3.0E+00 epsproj = 1.0E-04 number of k_|| points= 1 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000), wk = 1.0000000 ----- Information about left lead ----- nocros = 18 noins = 18 norb = 54 norbf = 54 nrz = 24 iorb type ibeta ang. mom. m position (a_0) 1 1 1 0 1 taunew( 1)=( 0.0000 0.0000 0.0000) 2 1 2 0 1 taunew( 2)=( 0.0000 0.0000 0.0000) 3 1 3 1 1 taunew( 3)=( 0.0000 0.0000 0.0000) 4 1 3 1 2 taunew( 4)=( 0.0000 0.0000 0.0000) 5 1 3 1 3 taunew( 5)=( 0.0000 0.0000 0.0000) 6 1 4 1 1 taunew( 6)=( 0.0000 0.0000 0.0000) 7 1 4 1 2 taunew( 7)=( 0.0000 0.0000 0.0000) 8 1 4 1 3 taunew( 8)=( 0.0000 0.0000 0.0000) 9 1 5 2 1 taunew( 9)=( 0.0000 0.0000 0.0000) 10 1 5 2 2 taunew( 10)=( 0.0000 0.0000 0.0000) 11 1 5 2 3 taunew( 11)=( 0.0000 0.0000 0.0000) 12 1 5 2 4 taunew( 12)=( 0.0000 0.0000 0.0000) 13 1 5 2 5 taunew( 13)=( 0.0000 0.0000 0.0000) 14 1 6 2 1 taunew( 14)=( 0.0000 0.0000 0.0000) 15 1 6 2 2 taunew( 15)=( 0.0000 0.0000 0.0000) 16 1 6 2 3 taunew( 16)=( 0.0000 0.0000 0.0000) 17 1 6 2 4 taunew( 17)=( 0.0000 0.0000 0.0000) 18 1 6 2 5 taunew( 18)=( 0.0000 0.0000 0.0000) 19 1 1 0 1 taunew( 19)=( 0.5000 0.5000 0.7070) 20 1 2 0 1 taunew( 20)=( 0.5000 0.5000 0.7070) 21 1 3 1 1 taunew( 21)=( 0.5000 0.5000 0.7070) 22 1 3 1 2 taunew( 22)=( 0.5000 0.5000 0.7070) 23 1 3 1 3 taunew( 23)=( 0.5000 0.5000 0.7070) 24 1 4 1 1 taunew( 24)=( 0.5000 0.5000 0.7070) 25 1 4 1 2 taunew( 25)=( 0.5000 0.5000 0.7070) 26 1 4 1 3 taunew( 26)=( 0.5000 0.5000 0.7070) 27 1 5 2 1 taunew( 27)=( 0.5000 0.5000 0.7070) 28 1 5 2 2 taunew( 28)=( 0.5000 0.5000 0.7070) 29 1 5 2 3 taunew( 29)=( 0.5000 0.5000 0.7070) 30 1 5 2 4 taunew( 30)=( 0.5000 0.5000 0.7070) 31 1 5 2 5 taunew( 31)=( 0.5000 0.5000 0.7070) 32 1 6 2 1 taunew( 32)=( 0.5000 0.5000 0.7070) 33 1 6 2 2 taunew( 33)=( 0.5000 0.5000 0.7070) 34 1 6 2 3 taunew( 34)=( 0.5000 0.5000 0.7070) 35 1 6 2 4 taunew( 35)=( 0.5000 0.5000 0.7070) 36 1 6 2 5 taunew( 36)=( 0.5000 0.5000 0.7070) 37 1 1 0 1 taunew( 37)=( 0.0000 0.0000 1.4140) 38 1 2 0 1 taunew( 38)=( 0.0000 0.0000 1.4140) 39 1 3 1 1 taunew( 39)=( 0.0000 0.0000 1.4140) 40 1 3 1 2 taunew( 40)=( 0.0000 0.0000 1.4140) 41 1 3 1 3 taunew( 41)=( 0.0000 0.0000 1.4140) 42 1 4 1 1 taunew( 42)=( 0.0000 0.0000 1.4140) 43 1 4 1 2 taunew( 43)=( 0.0000 0.0000 1.4140) 44 1 4 1 3 taunew( 44)=( 0.0000 0.0000 1.4140) 45 1 5 2 1 taunew( 45)=( 0.0000 0.0000 1.4140) 46 1 5 2 2 taunew( 46)=( 0.0000 0.0000 1.4140) 47 1 5 2 3 taunew( 47)=( 0.0000 0.0000 1.4140) 48 1 5 2 4 taunew( 48)=( 0.0000 0.0000 1.4140) 49 1 5 2 5 taunew( 49)=( 0.0000 0.0000 1.4140) 50 1 6 2 1 taunew( 50)=( 0.0000 0.0000 1.4140) 51 1 6 2 2 taunew( 51)=( 0.0000 0.0000 1.4140) 52 1 6 2 3 taunew( 52)=( 0.0000 0.0000 1.4140) 53 1 6 2 4 taunew( 53)=( 0.0000 0.0000 1.4140) 54 1 6 2 5 taunew( 54)=( 0.0000 0.0000 1.4140) k slab z(k) z(k+1) crossing(iorb=1,norb) 1 0.0000 0.0589 0.0589 111111111111111111000000000000000000000000000000000000 2 0.0589 0.1178 0.0589 111111111111111111111111111111111111000000000000000000 3 0.1178 0.1767 0.0589 111111111111111111111111111111111111000000000000000000 4 0.1767 0.2357 0.0589 111111111111111111111111111111111111000000000000000000 5 0.2357 0.2946 0.0589 111111111111111111111111111111111111000000000000000000 6 0.2946 0.3535 0.0589 111111111111111111111111111111111111000000000000000000 7 0.3535 0.4124 0.0589 111111111111111111111111111111111111000000000000000000 8 0.4124 0.4713 0.0589 111111111111111111111111111111111111000000000000000000 9 0.4713 0.5302 0.0589 111111111111111111111111111111111111000000000000000000 10 0.5302 0.5892 0.0589 111111111111111111111111111111111111000000000000000000 11 0.5892 0.6481 0.0589 111111111111111111111111111111111111000000000000000000 12 0.6481 0.7070 0.0589 000000000000000000111111111111111111000000000000000000 13 0.7070 0.7659 0.0589 000000000000000000111111111111111111000000000000000000 14 0.7659 0.8248 0.0589 000000000000000000111111111111111111111111111111111111 15 0.8248 0.8838 0.0589 000000000000000000111111111111111111111111111111111111 16 0.8838 0.9427 0.0589 000000000000000000111111111111111111111111111111111111 17 0.9427 1.0016 0.0589 000000000000000000111111111111111111111111111111111111 18 1.0016 1.0605 0.0589 000000000000000000111111111111111111111111111111111111 19 1.0605 1.1194 0.0589 000000000000000000111111111111111111111111111111111111 20 1.1194 1.1783 0.0589 000000000000000000111111111111111111111111111111111111 21 1.1783 1.2372 0.0589 000000000000000000111111111111111111111111111111111111 22 1.2372 1.2962 0.0589 000000000000000000111111111111111111111111111111111111 23 1.2962 1.3551 0.0589 000000000000000000111111111111111111111111111111111111 24 1.3551 1.4140 0.0589 000000000000000000000000000000000000111111111111111111 k( 1) = ( 0.0000000 0.0000000), wk = 1.0000000 ngper, shell number = 45 9 ngper, n2d = 45 34 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1758931 0.0000000 1.0000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1758931 0.0000000 1.0000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1903496 0.0000000 0.8000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1903496 0.0000000 0.8000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2048849 0.0000000 0.6000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2048849 0.0000000 0.6000000 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.0511158 0.0000000 0.4000000 -0.0511158 0.0000000 0.4000000 -0.2196327 0.0000000 0.4000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.0511158 0.0000000 0.4000000 0.0511158 0.0000000 0.4000000 0.2196327 0.0000000 0.4000000 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1686686 0.0000000 0.2000000 -0.1686686 0.0000000 0.2000000 -0.2347370 0.0000000 0.2000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1686686 0.0000000 0.2000000 0.1686686 0.0000000 0.2000000 0.2347370 0.0000000 0.2000000 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2388525 0.0000000 0.0000000 -0.2388525 0.0000000 0.0000000 -0.2503674 0.0000000 0.0000000 -0.2860453 0.0000000 0.0000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2388525 0.0000000 0.0000000 0.2388525 0.0000000 0.0000000 0.2503674 0.0000000 0.0000000 0.2860453 0.0000000 0.0000000 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2667416 0.0000000 -0.2000000 -0.2981377 0.0000000 -0.2000000 -0.2981377 0.0000000 -0.2000000 -0.4501801 0.0000000 -0.2000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2667416 0.0000000 -0.2000000 0.2981377 0.0000000 -0.2000000 0.2981377 0.0000000 -0.2000000 0.4501801 0.0000000 -0.2000000 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2841604 0.0000000 -0.4000000 -0.3529412 0.0000000 -0.4000000 -0.3529412 0.0000000 -0.4000000 0.3969499 0.0000000 -0.4000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2841604 0.0000000 -0.4000000 0.3529412 0.0000000 -0.4000000 0.3529412 0.0000000 -0.4000000 -0.3969499 0.0000000 -0.4000000 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2042996 0.0000000 -0.6000000 -0.3030771 0.0000000 -0.6000000 -0.4060994 0.0000000 -0.6000000 -0.4060994 0.0000000 -0.6000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2042996 0.0000000 -0.6000000 0.3030771 0.0000000 -0.6000000 0.4060994 0.0000000 -0.6000000 0.4060994 0.0000000 -0.6000000 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1626876 0.0000000 -0.8000000 -0.3242436 0.0000000 -0.8000000 -0.4594399 0.0000000 -0.8000000 -0.4594399 0.0000000 -0.8000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1626876 0.0000000 -0.8000000 0.3242436 0.0000000 -0.8000000 0.4594399 0.0000000 -0.8000000 0.4594399 0.0000000 -0.8000000 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2630352 0.0000000 -1.0000000 -0.3490934 0.0000000 -1.0000000 0.4855126 0.0000000 -1.0000000 0.4855126 0.0000000 -1.0000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2630352 0.0000000 -1.0000000 0.3490934 0.0000000 -1.0000000 -0.4855126 0.0000000 -1.0000000 -0.4855126 0.0000000 -1.0000000 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3471796 0.0000000 -1.2000000 -0.3810826 0.0000000 -1.2000000 0.4268150 0.0000000 -1.2000000 0.4268150 0.0000000 -1.2000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3471796 0.0000000 -1.2000000 0.3810826 0.0000000 -1.2000000 -0.4268150 0.0000000 -1.2000000 -0.4268150 0.0000000 -1.2000000 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3619115 0.0000000 -1.4000000 0.3619115 0.0000000 -1.4000000 -0.4356520 0.0000000 -1.4000000 -0.4437524 0.0000000 -1.4000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3619115 0.0000000 -1.4000000 -0.3619115 0.0000000 -1.4000000 0.4356520 0.0000000 -1.4000000 0.4437524 0.0000000 -1.4000000 Nchannels of the left tip = 2 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2857157 0.0000000 -1.6000000 0.2857157 0.0000000 -1.6000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2857157 0.0000000 -1.6000000 -0.2857157 0.0000000 -1.6000000 Nchannels of the left tip = 2 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1837230 0.0000000 -1.8000000 0.1837230 0.0000000 -1.8000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1837230 0.0000000 -1.8000000 -0.1837230 0.0000000 -1.8000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1428707 0.0000000 -2.0000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1428707 0.0000000 -2.0000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2398660 0.0000000 -2.2000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2398660 0.0000000 -2.2000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3130270 0.0000000 -2.4000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3130270 0.0000000 -2.4000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3774019 0.0000000 -2.6000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3774019 0.0000000 -2.6000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.4379434 0.0000000 -2.8000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.4379434 0.0000000 -2.8000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.4973939 0.0000000 -3.0000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.4973939 0.0000000 -3.0000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.4420931 0.0000000 -3.2000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.4420931 0.0000000 -3.2000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3780878 0.0000000 -3.4000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3780878 0.0000000 -3.4000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3068620 0.0000000 -3.6000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3068620 0.0000000 -3.6000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2200080 0.0000000 -3.8000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2200080 0.0000000 -3.8000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.0718578 0.0000000 -4.0000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.0718578 0.0000000 -4.0000000 Nchannels of the left tip = 0 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) Nchannels of the left tip = 0 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) Nchannels of the left tip = 0 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2223473 0.0000000 -4.8000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2223474 0.0000000 -4.8000000 PWCOND : 29.97s CPU time, 30.15s wall time init : 2.00s CPU poten : 0.00s CPU local : 0.11s CPU scatter_forw : 23.77s CPU ( 30 calls, 0.792 s avg) compbs : 4.08s CPU ( 30 calls, 0.136 s avg) compbs_2 : 3.40s CPU ( 30 calls, 0.113 s avg) PWCOND/examples/example01/reference/alwire.cond.out0000644000077300007730000006546712341371504022670 0ustar giannozzgiannozz Program POST-PROC v.4.1CVS starts ... Today is 26Feb2009 at 17: 6:59 ===== INPUT FILE containing the left lead ===== GEOMETRY: lattice parameter (a_0) = 12.0000 a.u. the volume = 648.0000 (a.u.)^3 the cross section = 144.0000 (a.u.)^2 l of the unit cell = 0.3750 (a_0) number of atoms/cell = 1 number of atomic types = 1 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 0.3750 ) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1)=( 0.0000 0.0000 0.3750 ) nr1s = 30 nr2s = 30 nr3s = 12 nrx1s = 30 nrx2s = 30 nrx3s = 12 nr1 = 30 nr2 = 30 nr3 = 12 nrx1 = 30 nrx2 = 30 nrx3 = 12 _______________________________ Radii of nonlocal spheres: type ibeta ang. mom. radius (a_0 units) Al 1 0 0.2260 Al 2 1 0.2561 ----- General information ----- ----- Complex band structure calculation ----- nrx = 30 nry = 30 nz1 = 3 energy0 = 7.0E+00 denergy = -2.0E-01 nenergy = 71 ecut2d = 1.5E+01 ewind = 1.0E+00 epsproj = 1.0E-03 number of k_|| points= 1 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000), wk = 1.0000000 ----- Information about left lead ----- nocros = 4 noins = 0 norb = 8 norbf = 8 nrz = 12 iorb type ibeta ang. mom. m position (a_0) 1 1 1 0 1 taunew( 1)=( 0.0000 0.0000 0.0000) 2 1 2 1 1 taunew( 2)=( 0.0000 0.0000 0.0000) 3 1 2 1 2 taunew( 3)=( 0.0000 0.0000 0.0000) 4 1 2 1 3 taunew( 4)=( 0.0000 0.0000 0.0000) 5 1 1 0 1 taunew( 5)=( 0.0000 0.0000 0.3750) 6 1 2 1 1 taunew( 6)=( 0.0000 0.0000 0.3750) 7 1 2 1 2 taunew( 7)=( 0.0000 0.0000 0.3750) 8 1 2 1 3 taunew( 8)=( 0.0000 0.0000 0.3750) k slab z(k) z(k+1) crossing(iorb=1,norb) 1 0.0000 0.0312 0.0312 11110000 2 0.0312 0.0625 0.0312 11110000 3 0.0625 0.0938 0.0312 11110000 4 0.0938 0.1250 0.0312 11110111 5 0.1250 0.1562 0.0312 11111111 6 0.1562 0.1875 0.0312 11111111 7 0.1875 0.2188 0.0312 11111111 8 0.2188 0.2500 0.0312 11111111 9 0.2500 0.2812 0.0312 01111111 10 0.2812 0.3125 0.0312 00001111 11 0.3125 0.3438 0.0312 00001111 12 0.3438 0.3750 0.0312 00001111 k( 1) = ( 0.0000000 0.0000000), wk = 1.0000000 ngper, shell number = 177 27 ngper, n2d = 177 37 Nchannels of the left tip = 8 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.0233650 0.0000000 7.0000000 0.0233650 0.0000000 7.0000000 0.2298351 0.0000000 7.0000000 -0.2441587 0.0000000 7.0000000 0.3495446 0.0000000 7.0000000 0.4051434 0.0000000 7.0000000 -0.4503302 0.0000000 7.0000000 -0.4503302 0.0000000 7.0000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.0233650 0.0000000 7.0000000 -0.0233650 0.0000000 7.0000000 -0.2298351 0.0000000 7.0000000 0.2441587 0.0000000 7.0000000 -0.3495446 0.0000000 7.0000000 -0.4051434 0.0000000 7.0000000 0.4503302 0.0000000 7.0000000 0.4503302 0.0000000 7.0000000 Nchannels of the left tip = 6 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2125436 0.0000000 6.8000000 -0.2538214 0.0000000 6.8000000 0.3384774 0.0000000 6.8000000 0.3943218 0.0000000 6.8000000 -0.4580891 0.0000000 6.8000000 -0.4580891 0.0000000 6.8000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2125436 0.0000000 6.8000000 0.2538214 0.0000000 6.8000000 -0.3384774 0.0000000 6.8000000 -0.3943218 0.0000000 6.8000000 0.4580891 0.0000000 6.8000000 0.4580891 0.0000000 6.8000000 Nchannels of the left tip = 6 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1937305 0.0000000 6.6000000 -0.2635392 0.0000000 6.6000000 0.3270446 0.0000000 6.6000000 0.3828923 0.0000000 6.6000000 -0.4660944 0.0000000 6.6000000 -0.4660944 0.0000000 6.6000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1937305 0.0000000 6.6000000 0.2635392 0.0000000 6.6000000 -0.3270446 0.0000000 6.6000000 -0.3828923 0.0000000 6.6000000 0.4660944 0.0000000 6.6000000 0.4660944 0.0000000 6.6000000 Nchannels of the left tip = 6 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1728982 0.0000000 6.4000000 -0.2737077 0.0000000 6.4000000 0.3152051 0.0000000 6.4000000 0.3705538 0.0000000 6.4000000 -0.4744889 0.0000000 6.4000000 -0.4744889 0.0000000 6.4000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1728982 0.0000000 6.4000000 0.2737077 0.0000000 6.4000000 -0.3152051 0.0000000 6.4000000 -0.3705537 0.0000000 6.4000000 0.4744889 0.0000000 6.4000000 0.4744889 0.0000000 6.4000000 Nchannels of the left tip = 6 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1492018 0.0000000 6.2000000 -0.2850715 0.0000000 6.2000000 0.3029104 0.0000000 6.2000000 0.3566141 0.0000000 6.2000000 -0.4837195 0.0000000 6.2000000 -0.4837195 0.0000000 6.2000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1492018 0.0000000 6.2000000 0.2850715 0.0000000 6.2000000 -0.3029104 0.0000000 6.2000000 -0.3566140 0.0000000 6.2000000 0.4837195 0.0000000 6.2000000 0.4837195 0.0000000 6.2000000 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1209676 0.0000000 6.0000000 0.2901017 0.0000000 6.0000000 -0.3002886 0.0000000 6.0000000 0.3384426 0.0000000 6.0000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1209676 0.0000000 6.0000000 -0.2901017 0.0000000 6.0000000 0.3002886 0.0000000 6.0000000 -0.3384425 0.0000000 6.0000000 Nchannels of the left tip = 2 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.0837222 0.0000000 5.8000000 0.2767068 0.0000000 5.8000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.0837222 0.0000000 5.8000000 -0.2767068 0.0000000 5.8000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2626355 0.0000000 5.6000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2626355 0.0000000 5.6000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2477719 0.0000000 5.4000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2477719 0.0000000 5.4000000 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2319631 0.0000000 5.2000000 0.4848368 0.0000000 5.2000000 0.4848368 0.0000000 5.2000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2319631 0.0000000 5.2000000 -0.4848368 0.0000000 5.2000000 -0.4848368 0.0000000 5.2000000 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2150003 0.0000000 5.0000000 0.4745390 0.0000000 5.0000000 0.4745390 0.0000000 5.0000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2150003 0.0000000 5.0000000 -0.4745390 0.0000000 5.0000000 -0.4745390 0.0000000 5.0000000 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1965845 0.0000000 4.8000000 0.4649745 0.0000000 4.8000000 0.4649745 0.0000000 4.8000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1965845 0.0000000 4.8000000 -0.4649745 0.0000000 4.8000000 -0.4649745 0.0000000 4.8000000 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1762603 0.0000000 4.6000000 0.4555604 0.0000000 4.6000000 0.4555604 0.0000000 4.6000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1762603 0.0000000 4.6000000 -0.4555604 0.0000000 4.6000000 -0.4555604 0.0000000 4.6000000 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1532699 0.0000000 4.4000000 0.4461216 0.0000000 4.4000000 0.4461216 0.0000000 4.4000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1532699 0.0000000 4.4000000 -0.4461216 0.0000000 4.4000000 -0.4461216 0.0000000 4.4000000 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1261636 0.0000000 4.2000000 0.4365790 0.0000000 4.2000000 0.4365790 0.0000000 4.2000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1261636 0.0000000 4.2000000 -0.4365790 0.0000000 4.2000000 -0.4365790 0.0000000 4.2000000 Nchannels of the left tip = 5 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.0913472 0.0000000 4.0000000 0.2636777 0.0000000 4.0000000 -0.3217175 0.0000000 4.0000000 0.4268865 0.0000000 4.0000000 0.4268865 0.0000000 4.0000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.0913472 0.0000000 4.0000000 -0.2636777 0.0000000 4.0000000 0.3217175 0.0000000 4.0000000 -0.4268865 0.0000000 4.0000000 -0.4268865 0.0000000 4.0000000 Nchannels of the left tip = 5 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.0277986 0.0000000 3.8000000 0.2413140 0.0000000 3.8000000 -0.3351621 0.0000000 3.8000000 0.4170115 0.0000000 3.8000000 0.4170115 0.0000000 3.8000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.0277986 0.0000000 3.8000000 -0.2413140 0.0000000 3.8000000 0.3351621 0.0000000 3.8000000 -0.4170115 0.0000000 3.8000000 -0.4170115 0.0000000 3.8000000 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2204563 0.0000000 3.6000000 -0.3459202 0.0000000 3.6000000 0.4069271 0.0000000 3.6000000 0.4069271 0.0000000 3.6000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2204563 0.0000000 3.6000000 0.3459202 0.0000000 3.6000000 -0.4069271 0.0000000 3.6000000 -0.4069271 0.0000000 3.6000000 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1991499 0.0000000 3.4000000 -0.3556179 0.0000000 3.4000000 0.3966083 0.0000000 3.4000000 0.3966083 0.0000000 3.4000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1991499 0.0000000 3.4000000 0.3556180 0.0000000 3.4000000 -0.3966083 0.0000000 3.4000000 -0.3966083 0.0000000 3.4000000 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1763510 0.0000000 3.2000000 -0.3647830 0.0000000 3.2000000 0.3860301 0.0000000 3.2000000 0.3860301 0.0000000 3.2000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1763510 0.0000000 3.2000000 0.3647830 0.0000000 3.2000000 -0.3860301 0.0000000 3.2000000 -0.3860301 0.0000000 3.2000000 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1509204 0.0000000 3.0000000 -0.3736611 0.0000000 3.0000000 0.3751663 0.0000000 3.0000000 0.3751663 0.0000000 3.0000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1509204 0.0000000 3.0000000 0.3736611 0.0000000 3.0000000 -0.3751663 0.0000000 3.0000000 -0.3751663 0.0000000 3.0000000 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1209007 0.0000000 2.8000000 0.3639880 0.0000000 2.8000000 0.3639880 0.0000000 2.8000000 -0.3823919 0.0000000 2.8000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1209007 0.0000000 2.8000000 -0.3639880 0.0000000 2.8000000 -0.3639880 0.0000000 2.8000000 0.3823919 0.0000000 2.8000000 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.0810855 0.0000000 2.6000000 0.3524628 0.0000000 2.6000000 0.3524628 0.0000000 2.6000000 -0.3910682 0.0000000 2.6000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.0810855 0.0000000 2.6000000 -0.3524628 0.0000000 2.6000000 -0.3524628 0.0000000 2.6000000 0.3910682 0.0000000 2.6000000 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3405536 0.0000000 2.4000000 0.3405536 0.0000000 2.4000000 -0.3997616 0.0000000 2.4000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3405536 0.0000000 2.4000000 -0.3405536 0.0000000 2.4000000 0.3997616 0.0000000 2.4000000 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3282171 0.0000000 2.2000000 0.3282171 0.0000000 2.2000000 -0.4085364 0.0000000 2.2000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3282171 0.0000000 2.2000000 -0.3282171 0.0000000 2.2000000 0.4085364 0.0000000 2.2000000 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3154020 0.0000000 2.0000000 0.3154020 0.0000000 2.0000000 -0.4174610 0.0000000 2.0000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3154020 0.0000000 2.0000000 -0.3154020 0.0000000 2.0000000 0.4174610 0.0000000 2.0000000 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3020462 0.0000000 1.8000000 0.3020462 0.0000000 1.8000000 -0.4266196 0.0000000 1.8000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3020462 0.0000000 1.8000000 -0.3020462 0.0000000 1.8000000 0.4266196 0.0000000 1.8000000 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2880738 0.0000000 1.6000000 0.2880738 0.0000000 1.6000000 -0.4361329 0.0000000 1.6000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2880738 0.0000000 1.6000000 -0.2880738 0.0000000 1.6000000 0.4361329 0.0000000 1.6000000 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2733896 0.0000000 1.4000000 0.2733896 0.0000000 1.4000000 -0.4461997 0.0000000 1.4000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2733896 0.0000000 1.4000000 -0.2733896 0.0000000 1.4000000 0.4461997 0.0000000 1.4000000 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2578713 0.0000000 1.2000000 0.2578713 0.0000000 1.2000000 -0.4572113 0.0000000 1.2000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2578713 0.0000000 1.2000000 -0.2578713 0.0000000 1.2000000 0.4572113 0.0000000 1.2000000 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2413576 0.0000000 1.0000000 0.2413576 0.0000000 1.0000000 -0.4701863 0.0000000 1.0000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2413576 0.0000000 1.0000000 -0.2413576 0.0000000 1.0000000 0.4701863 0.0000000 1.0000000 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2236276 0.0000000 0.8000000 0.2236276 0.0000000 0.8000000 -0.4916481 0.0000000 0.8000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2236276 0.0000000 0.8000000 -0.2236276 0.0000000 0.8000000 0.4916481 0.0000000 0.8000000 Nchannels of the left tip = 2 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2043646 0.0000000 0.6000000 0.2043646 0.0000000 0.6000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2043646 0.0000000 0.6000000 -0.2043646 0.0000000 0.6000000 Nchannels of the left tip = 2 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1830849 0.0000000 0.4000000 0.1830849 0.0000000 0.4000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1830849 0.0000000 0.4000000 -0.1830849 0.0000000 0.4000000 Nchannels of the left tip = 2 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1589805 0.0000000 0.2000000 0.1589805 0.0000000 0.2000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1589805 0.0000000 0.2000000 -0.1589805 0.0000000 0.2000000 Nchannels of the left tip = 2 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1304949 0.0000000 0.0000000 0.1304949 0.0000000 0.0000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1304949 0.0000000 0.0000000 -0.1304949 0.0000000 0.0000000 Nchannels of the left tip = 2 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.0937144 0.0000000 -0.2000000 0.0937144 0.0000000 -0.2000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.0937144 0.0000000 -0.2000000 -0.0937144 0.0000000 -0.2000000 Nchannels of the left tip = 2 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.0231325 0.0000000 -0.4000000 0.0231325 0.0000000 -0.4000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.0231325 0.0000000 -0.4000000 -0.0231325 0.0000000 -0.4000000 Nchannels of the left tip = 0 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) Nchannels of the left tip = 0 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) Nchannels of the left tip = 0 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) Nchannels of the left tip = 0 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.4901283 0.0000000 -1.4000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.4901283 0.0000000 -1.4000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.4675094 0.0000000 -1.6000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.4675094 0.0000000 -1.6000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.4530385 0.0000000 -1.8000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.4530385 0.0000000 -1.8000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.4403579 0.0000000 -2.0000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.4403579 0.0000000 -2.0000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.4284266 0.0000000 -2.2000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.4284266 0.0000000 -2.2000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.4168421 0.0000000 -2.4000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.4168421 0.0000000 -2.4000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.4053987 0.0000000 -2.6000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.4053987 0.0000000 -2.6000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3939718 0.0000000 -2.8000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3939718 0.0000000 -2.8000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3824758 0.0000000 -3.0000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3824757 0.0000000 -3.0000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3708448 0.0000000 -3.2000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3708448 0.0000000 -3.2000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3590236 0.0000000 -3.4000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3590235 0.0000000 -3.4000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3469612 0.0000000 -3.6000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3469611 0.0000000 -3.6000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3346074 0.0000000 -3.8000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3346073 0.0000000 -3.8000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3219097 0.0000000 -4.0000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3219097 0.0000000 -4.0000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3088104 0.0000000 -4.2000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3088103 0.0000000 -4.2000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2952433 0.0000000 -4.4000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2952433 0.0000000 -4.4000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2811302 0.0000000 -4.6000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2811301 0.0000000 -4.6000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2663751 0.0000000 -4.8000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2663751 0.0000000 -4.8000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2508570 0.0000000 -5.0000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2508570 0.0000000 -5.0000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2344174 0.0000000 -5.2000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2344174 0.0000000 -5.2000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2168405 0.0000000 -5.4000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2168404 0.0000000 -5.4000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1978175 0.0000000 -5.6000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1978174 0.0000000 -5.6000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1768769 0.0000000 -5.8000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1768769 0.0000000 -5.8000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1532294 0.0000000 -6.0000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1532294 0.0000000 -6.0000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1253464 0.0000000 -6.2000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1253463 0.0000000 -6.2000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.0893401 0.0000000 -6.4000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.0893400 0.0000000 -6.4000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.0169702 0.0000000 -6.6000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.0169702 0.0000000 -6.6000000 Nchannels of the left tip = 0 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) Nchannels of the left tip = 0 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) PWCOND : 17.03s CPU time, 17.23s wall time init : 0.36s CPU poten : 0.00s CPU local : 0.74s CPU scatter_forw : 11.27s CPU ( 71 calls, 0.159 s avg) compbs : 4.62s CPU ( 71 calls, 0.065 s avg) compbs_2 : 4.04s CPU ( 71 calls, 0.057 s avg) PWCOND/examples/example01/reference/trans.alwire0000644000077300007730000000407612341371504022253 0ustar giannozzgiannozz# E-Ef, T 2.950000 8.000000 2.850000 8.000000 2.750000 8.000000 2.650000 8.000000 2.550000 6.000000 2.450000 6.000000 2.350000 6.000000 2.250000 6.000000 2.150000 6.000000 2.050000 6.000000 1.950000 6.000000 1.850000 6.000000 1.750000 6.000000 1.650000 6.000000 1.550000 6.000000 1.450000 6.000000 1.350000 6.000000 1.250000 6.000000 1.150000 6.000000 1.050000 6.000000 0.950000 4.000000 0.850000 4.000000 0.750000 4.000000 0.650000 4.000000 0.550000 4.000000 0.450000 4.000000 0.350000 4.000000 0.250000 4.000000 0.150000 4.000000 0.050000 4.000000 -0.050000 4.000000 -0.150000 4.000000 -0.250000 0.000000 -0.350000 0.000000 -0.450000 0.000000 -0.550000 0.000000 -0.650000 0.000000 -0.750000 0.000000 -0.850000 0.000000 -0.950000 0.000000 -1.050000 0.000000 -1.150000 0.000000 -1.250000 2.000000 -1.350000 2.000000 -1.450000 2.000000 -1.550000 2.000000 -1.650000 2.000000 -1.750000 2.000000 -1.850000 2.000000 -1.950000 2.000000 -2.050000 2.000000 -2.150000 2.000000 -2.250000 2.000000 -2.350000 2.000000 -2.450000 2.000000 -2.550000 2.000000 -2.650000 2.000000 -2.750000 2.000000 -2.850000 2.000000 -2.950000 2.000000 -3.050000 2.000000 -3.150000 2.000000 -3.250000 2.000000 -3.350000 2.000000 -3.450000 2.000000 -3.550000 2.000000 -3.650000 2.000000 -3.750000 2.000000 -3.850000 2.000000 -3.950000 2.000000 -4.050000 2.000000 -4.150000 2.000000 -4.250000 2.000000 -4.350000 2.000000 -4.450000 2.000000 -4.550000 2.000000 -4.650000 2.000000 -4.750000 2.000000 -4.850000 2.000000 -4.950000 2.000000 -5.050000 2.000000 -5.150000 2.000000 -5.250000 2.000000 -5.350000 2.000000 -5.450000 2.000000 -5.550000 2.000000 -5.650000 2.000000 -5.750000 2.000000 -5.850000 2.000000 -5.950000 2.000000 -6.050000 2.000000 -6.150000 2.000000 -6.250000 2.000000 -6.350000 2.000000 -6.450000 0.000000 -6.550000 0.000000 -6.650000 0.000000 -6.750000 0.000000 -6.850000 0.000000 -6.950000 0.000000 PWCOND/examples/example01/reference/alwire1.scf.out0000644000077300007730000002464012341371504022565 0ustar giannozzgiannozz Program PWSCF v.4.1a starts ... Today is 10Jul2009 at 18:20:50 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 = 18 npp = 18 ncplane = 2304 Planes per process (smooth): nr3s= 15 npps= 15 ncplanes= 1600 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 18 1725 20077 15 1137 10919 373 2021 bravais-lattice index = 6 lattice parameter (a_0) = 12.0000 a.u. unit-cell volume = 648.0000 (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 = 25.0000 Ry charge density cutoff = 150.0000 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)= 0.375000 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 0.375000 ) 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 2.666667 ) 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) 16 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= 12 gaussian broad. (Ry)= 0.0100 ngauss = 1 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.0555556), wk = 0.1666667 k( 2) = ( 0.2500000 0.2500000 0.1666667), wk = 0.1666667 k( 3) = ( 0.2500000 0.2500000 0.2777778), wk = 0.1666667 k( 4) = ( 0.2500000 0.2500000 0.3888889), wk = 0.1666667 k( 5) = ( 0.2500000 0.2500000 0.5000000), wk = 0.1666667 k( 6) = ( 0.2500000 0.2500000 0.6111111), wk = 0.1666667 k( 7) = ( 0.2500000 0.2500000 0.7222222), wk = 0.1666667 k( 8) = ( 0.2500000 0.2500000 0.8333333), wk = 0.1666667 k( 9) = ( 0.2500000 0.2500000 0.9444444), wk = 0.1666667 k( 10) = ( 0.2500000 0.2500000 1.0555556), wk = 0.1666667 k( 11) = ( 0.2500000 0.2500000 1.1666667), wk = 0.1666667 k( 12) = ( 0.2500000 0.2500000 1.2777778), wk = 0.1666667 G cutoff = 547.1344 ( 20077 G-vectors) FFT grid: ( 48, 48, 18) G cutoff = 364.7563 ( 10919 G-vectors) smooth grid: ( 40, 40, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 1381, 6) NL pseudopotentials 0.08 Mb ( 1381, 4) Each V/rho on FFT grid 0.63 Mb ( 41472) Each G-vector array 0.15 Mb ( 20077) G-vector shells 0.01 Mb ( 905) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.51 Mb ( 1381, 24) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.00 Mb ( 4, 6) Arrays for rho mixing 5.06 Mb ( 41472, 8) Initial potential from superposition of free atoms Check: negative starting charge= -0.001140 starting charge 2.99794, renormalised to 3.00000 negative rho (up, down): 0.114E-02 0.000E+00 Starting wfc are 9 atomic wfcs total cpu time spent up to now is 0.34 secs per-process dynamical memory: 25.1 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 0.404E-04 0.000E+00 total cpu time spent up to now is 0.94 secs total energy = -4.02568308 Ry Harris-Foulkes estimate = -4.04085607 Ry estimated scf accuracy < 0.03991070 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-03, avg # of iterations = 1.1 total cpu time spent up to now is 1.34 secs total energy = -4.03060839 Ry Harris-Foulkes estimate = -4.03062993 Ry estimated scf accuracy < 0.00086261 Ry iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-05, avg # of iterations = 3.1 total cpu time spent up to now is 1.86 secs total energy = -4.03072431 Ry Harris-Foulkes estimate = -4.03071309 Ry estimated scf accuracy < 0.00005163 Ry iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-06, avg # of iterations = 3.0 total cpu time spent up to now is 2.34 secs total energy = -4.03072788 Ry Harris-Foulkes estimate = -4.03072655 Ry estimated scf accuracy < 0.00000022 Ry iteration # 5 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-09, avg # of iterations = 2.2 total cpu time spent up to now is 2.80 secs total energy = -4.03072817 Ry Harris-Foulkes estimate = -4.03072805 Ry estimated scf accuracy < 0.00000001 Ry iteration # 6 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-10, avg # of iterations = 1.0 total cpu time spent up to now is 3.18 secs End of self-consistent calculation k = 0.2500 0.2500 0.0556 ( 1380 PWs) bands (ev): -8.5723 -2.5655 -2.5363 1.3675 2.3697 2.4501 k = 0.2500 0.2500 0.1667 ( 1381 PWs) bands (ev): -8.4819 -2.4805 -2.4515 1.4535 2.4588 2.5405 k = 0.2500 0.2500 0.2778 ( 1370 PWs) bands (ev): -8.3016 -2.3105 -2.2818 1.6242 2.6361 2.7212 k = 0.2500 0.2500 0.3889 ( 1376 PWs) bands (ev): -8.0327 -2.0557 -2.0274 1.8758 2.8993 2.9923 k = 0.2500 0.2500 0.5000 ( 1378 PWs) bands (ev): -7.6770 -1.7159 -1.6882 2.1981 3.2420 3.3536 k = 0.2500 0.2500 0.6111 ( 1377 PWs) bands (ev): -7.2370 -1.2913 -1.2642 2.5575 3.6416 3.8051 k = 0.2500 0.2500 0.7222 ( 1377 PWs) bands (ev): -6.7165 -0.7820 -0.7555 2.7955 3.9943 4.3465 k = 0.2500 0.2500 0.8333 ( 1371 PWs) bands (ev): -6.1206 -0.1885 -0.1622 2.4296 4.2902 4.9775 k = 0.2500 0.2500 0.9444 ( 1363 PWs) bands (ev): -5.4581 0.4865 0.5153 1.5480 4.8584 5.6971 k = 0.2500 0.2500 1.0556 ( 1353 PWs) bands (ev): -4.7462 0.5441 1.2633 1.2758 5.5944 6.4120 k = 0.2500 0.2500 1.1667 ( 1350 PWs) bands (ev): -4.0294 -0.3771 2.0973 2.1148 5.2247 5.2491 k = 0.2500 0.2500 1.2778 ( 1353 PWs) bands (ev): -3.4635 -1.0530 2.9795 2.9949 4.1735 4.1971 the Fermi energy is -2.1710 ev ! total energy = -4.03072819 Ry Harris-Foulkes estimate = -4.03072817 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -2.39230130 Ry hartree contribution = 1.51918954 Ry xc contribution = -1.37539197 Ry ewald contribution = -1.78254032 Ry smearing contrib. (-TS) = 0.00031586 Ry convergence has been achieved in 6 iterations Writing output data file alw.save PWSCF : 3.26s CPU time, 3.56s wall time init_run : 0.29s CPU electrons : 2.84s CPU Called by init_run: wfcinit : 0.22s CPU potinit : 0.02s CPU Called by electrons: c_bands : 2.20s CPU ( 6 calls, 0.367 s avg) sum_band : 0.48s CPU ( 6 calls, 0.080 s avg) v_of_rho : 0.07s CPU ( 7 calls, 0.011 s avg) mix_rho : 0.04s CPU ( 6 calls, 0.007 s avg) Called by c_bands: init_us_2 : 0.08s CPU ( 156 calls, 0.000 s avg) cegterg : 2.15s CPU ( 72 calls, 0.030 s avg) Called by *egterg: h_psi : 2.08s CPU ( 245 calls, 0.008 s avg) g_psi : 0.05s CPU ( 161 calls, 0.000 s avg) cdiaghg : 0.03s CPU ( 233 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.02s CPU ( 245 calls, 0.000 s avg) General routines calbec : 0.03s CPU ( 245 calls, 0.000 s avg) cft3s : 2.26s CPU ( 2814 calls, 0.001 s avg) interpolate : 0.06s CPU ( 13 calls, 0.004 s avg) davcio : 0.00s CPU ( 228 calls, 0.000 s avg) Parallel routines PWCOND/examples/example01/reference/ni.scf.out0000644000077300007730000003566612341371504021641 0ustar giannozzgiannozz Program PWSCF v.4.1a starts ... Today is 10Jul2009 at 18:20:30 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... file Ni.pz-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 Found symmetry operation: I + ( -0.5000 -0.5000 -0.5000) This is a supercell, fractional translation are disabled Planes per process (thick) : nr3 = 36 npp = 36 ncplane = 576 Planes per process (smooth): nr3s= 24 npps= 24 ncplanes= 225 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 36 421 9029 24 169 2277 61 481 bravais-lattice index = 6 lattice parameter (a_0) = 4.5700 a.u. unit-cell volume = 134.9578 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 20.00 number of Kohn-Sham states= 14 kinetic-energy cutoff = 25.0000 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) celldm(1)= 4.570000 celldm(2)= 0.000000 celldm(3)= 1.414000 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 1.414000 ) 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 0.707214 ) PseudoPot. # 1 for Ni read from file Ni.pz-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 58.69000 Ni( 1.00) Starting magnetic structure atomic species magnetization Ni 0.700 16 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ni tau( 2) = ( 0.5000000 0.5000000 0.7070000 ) number of k points= 12 gaussian broad. (Ry)= 0.0100 ngauss = 1 cart. coord. in units 2pi/a_0 k( 1) = ( 0.1250000 0.1250000 0.1178689), wk = 0.1666667 k( 2) = ( 0.1250000 0.1250000 -0.3536068), wk = 0.0833333 k( 3) = ( 0.1250000 0.3750000 0.1178689), wk = 0.3333333 k( 4) = ( 0.1250000 0.3750000 -0.3536068), wk = 0.1666667 k( 5) = ( 0.3750000 0.3750000 0.1178689), wk = 0.1666667 k( 6) = ( 0.3750000 0.3750000 -0.3536068), wk = 0.0833333 k( 7) = ( 0.1250000 0.1250000 0.1178689), wk = 0.1666667 k( 8) = ( 0.1250000 0.1250000 -0.3536068), wk = 0.0833333 k( 9) = ( 0.1250000 0.3750000 0.1178689), wk = 0.3333333 k( 10) = ( 0.1250000 0.3750000 -0.3536068), wk = 0.1666667 k( 11) = ( 0.3750000 0.3750000 0.1178689), wk = 0.1666667 k( 12) = ( 0.3750000 0.3750000 -0.3536068), wk = 0.0833333 G cutoff = 132.2552 ( 9029 G-vectors) FFT grid: ( 24, 24, 36) G cutoff = 52.9021 ( 2277 G-vectors) smooth grid: ( 15, 15, 24) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 288, 14) NL pseudopotentials 0.16 Mb ( 288, 36) Each V/rho on FFT grid 0.63 Mb ( 20736, 2) Each G-vector array 0.07 Mb ( 9029) G-vector shells 0.01 Mb ( 662) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.25 Mb ( 288, 56) Each subspace H/S matrix 0.05 Mb ( 56, 56) Each matrix 0.01 Mb ( 36, 14) Arrays for rho mixing 2.53 Mb ( 20736, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 19.99933, renormalised to 20.00000 Starting wfc are 12 atomic + 2 random wfc total cpu time spent up to now is 1.16 secs per-process dynamical memory: 13.7 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 1.71 secs total energy = -170.61747773 Ry Harris-Foulkes estimate = -170.73062888 Ry estimated scf accuracy < 1.83550399 Ry total magnetization = 4.00 Bohr mag/cell absolute magnetization = 4.00 Bohr mag/cell iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.18E-03, avg # of iterations = 2.0 total cpu time spent up to now is 2.21 secs total energy = -171.03688699 Ry Harris-Foulkes estimate = -171.70349481 Ry estimated scf accuracy < 2.02915694 Ry total magnetization = 1.33 Bohr mag/cell absolute magnetization = 1.53 Bohr mag/cell iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.18E-03, avg # of iterations = 1.7 total cpu time spent up to now is 2.67 secs total energy = -171.40389128 Ry Harris-Foulkes estimate = -171.35357248 Ry estimated scf accuracy < 0.08012364 Ry total magnetization = 2.33 Bohr mag/cell absolute magnetization = 2.43 Bohr mag/cell iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.01E-04, avg # of iterations = 1.3 total cpu time spent up to now is 3.12 secs total energy = -171.43476861 Ry Harris-Foulkes estimate = -171.43670807 Ry estimated scf accuracy < 0.02008773 Ry total magnetization = 1.33 Bohr mag/cell absolute magnetization = 1.58 Bohr mag/cell iteration # 5 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-04, avg # of iterations = 1.2 total cpu time spent up to now is 3.57 secs total energy = -171.43457206 Ry Harris-Foulkes estimate = -171.44262004 Ry estimated scf accuracy < 0.08381738 Ry total magnetization = 1.33 Bohr mag/cell absolute magnetization = 1.54 Bohr mag/cell iteration # 6 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-04, avg # of iterations = 1.0 total cpu time spent up to now is 4.01 secs total energy = -171.43912738 Ry Harris-Foulkes estimate = -171.43870017 Ry estimated scf accuracy < 0.00198809 Ry total magnetization = 1.33 Bohr mag/cell absolute magnetization = 1.52 Bohr mag/cell iteration # 7 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.94E-06, avg # of iterations = 1.0 total cpu time spent up to now is 4.46 secs total energy = -171.43927431 Ry Harris-Foulkes estimate = -171.43920088 Ry estimated scf accuracy < 0.00047747 Ry total magnetization = 1.33 Bohr mag/cell absolute magnetization = 1.49 Bohr mag/cell iteration # 8 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-06, avg # of iterations = 1.5 total cpu time spent up to now is 4.92 secs total energy = -171.43933577 Ry Harris-Foulkes estimate = -171.43933643 Ry estimated scf accuracy < 0.00001564 Ry total magnetization = 1.33 Bohr mag/cell absolute magnetization = 1.46 Bohr mag/cell iteration # 9 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.82E-08, avg # of iterations = 1.8 total cpu time spent up to now is 5.41 secs total energy = -171.43934081 Ry Harris-Foulkes estimate = -171.43934087 Ry estimated scf accuracy < 0.00000200 Ry total magnetization = 1.33 Bohr mag/cell absolute magnetization = 1.46 Bohr mag/cell iteration # 10 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.98E-09, avg # of iterations = 1.5 total cpu time spent up to now is 5.87 secs total energy = -171.43934124 Ry Harris-Foulkes estimate = -171.43934121 Ry estimated scf accuracy < 0.00000017 Ry total magnetization = 1.33 Bohr mag/cell absolute magnetization = 1.46 Bohr mag/cell iteration # 11 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.38E-10, avg # of iterations = 1.0 total cpu time spent up to now is 6.30 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.1250 0.1250 0.1179 ( 288 PWs) bands (ev): 7.0678 10.7420 11.1474 12.3978 13.0136 13.0186 13.3234 13.8333 14.2238 14.5525 14.7977 18.3343 28.1017 28.4565 k = 0.1250 0.1250-0.3536 ( 288 PWs) bands (ev): 9.5334 9.5334 11.8075 11.8076 12.7984 12.7985 13.7197 13.7197 13.9089 13.9089 15.0339 15.0339 31.7594 31.7595 k = 0.1250 0.3750 0.1179 ( 286 PWs) bands (ev): 9.6806 11.2951 11.7922 12.0053 12.4443 12.7866 13.3307 13.6938 14.4579 14.7025 14.9079 19.6231 22.7158 28.6255 k = 0.1250 0.3750-0.3536 ( 282 PWs) bands (ev): 10.3734 10.3734 12.5877 12.5877 13.0381 13.0381 13.0705 13.0705 14.5281 14.5281 16.3090 16.3090 23.6271 23.6271 k = 0.3750 0.3750 0.1179 ( 277 PWs) bands (ev): 10.4994 10.8437 11.1354 11.1759 13.3937 13.5756 14.4145 14.5520 14.6505 14.8183 16.3675 20.8179 24.7053 26.1260 k = 0.3750 0.3750-0.3536 ( 284 PWs) bands (ev): 11.5828 11.5828 11.7715 11.7715 12.0662 12.0662 13.9358 13.9358 14.5581 14.5582 19.7210 19.7210 24.9044 24.9044 ------ SPIN DOWN ---------- k = 0.1250 0.1250 0.1179 ( 288 PWs) bands (ev): 7.1179 11.1561 11.8296 13.1173 13.7342 13.8274 13.9256 14.4776 14.8901 15.1890 15.6249 18.6810 28.3365 28.6582 k = 0.1250 0.1250-0.3536 ( 288 PWs) bands (ev): 9.6463 9.6463 12.5262 12.5262 13.4333 13.4333 14.5017 14.5018 14.5262 14.5263 15.7260 15.7260 31.9879 31.9879 k = 0.1250 0.3750 0.1179 ( 286 PWs) bands (ev): 9.8336 11.8434 12.2644 12.6034 13.0750 13.4447 14.0404 14.3349 15.1507 15.4969 15.6569 19.9778 23.0479 28.8554 k = 0.1250 0.3750-0.3536 ( 282 PWs) bands (ev): 10.7895 10.7896 13.1634 13.1635 13.5506 13.5506 13.7129 13.7130 15.3211 15.3211 16.8388 16.8388 23.9761 23.9761 k = 0.3750 0.3750 0.1179 ( 277 PWs) bands (ev): 10.8249 11.2841 11.7524 11.7554 14.0712 14.1592 15.0774 15.3165 15.4523 15.6748 16.8353 21.0891 24.9310 26.3800 k = 0.3750 0.3750-0.3536 ( 284 PWs) bands (ev): 11.9821 11.9822 12.3413 12.3413 12.6824 12.6824 14.5812 14.5812 15.4522 15.4523 20.0852 20.0852 25.1753 25.1753 the Fermi energy is 15.4336 ev ! total energy = -171.43934125 Ry Harris-Foulkes estimate = -171.43934125 Ry estimated scf accuracy < 5.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 1.17701474 Ry hartree contribution = 28.49858767 Ry xc contribution = -59.22642257 Ry ewald contribution = -141.88841449 Ry smearing contrib. (-TS) = -0.00010660 Ry total magnetization = 1.33 Bohr mag/cell absolute magnetization = 1.46 Bohr mag/cell convergence has been achieved in 11 iterations Writing output data file ni.save PWSCF : 6.40s CPU time, 6.58s wall time init_run : 1.08s CPU electrons : 5.15s CPU Called by init_run: wfcinit : 0.07s CPU potinit : 0.04s CPU Called by electrons: c_bands : 2.18s CPU ( 11 calls, 0.198 s avg) sum_band : 1.77s CPU ( 11 calls, 0.161 s avg) v_of_rho : 0.13s CPU ( 12 calls, 0.011 s avg) newd : 0.97s CPU ( 12 calls, 0.080 s avg) mix_rho : 0.07s CPU ( 11 calls, 0.006 s avg) Called by c_bands: init_us_2 : 0.06s CPU ( 276 calls, 0.000 s avg) cegterg : 1.97s CPU ( 132 calls, 0.015 s avg) Called by *egterg: h_psi : 1.54s CPU ( 352 calls, 0.004 s avg) s_psi : 0.07s CPU ( 352 calls, 0.000 s avg) g_psi : 0.04s CPU ( 208 calls, 0.000 s avg) cdiaghg : 0.20s CPU ( 340 calls, 0.001 s avg) Called by h_psi: add_vuspsi : 0.08s CPU ( 352 calls, 0.000 s avg) General routines calbec : 0.09s CPU ( 484 calls, 0.000 s avg) cft3s : 1.54s CPU ( 10546 calls, 0.000 s avg) interpolate : 0.07s CPU ( 46 calls, 0.002 s avg) davcio : 0.00s CPU ( 408 calls, 0.000 s avg) Parallel routines PWCOND/examples/example01/reference/bands.al.im0000644000077300007730000010470312341371504021726 0ustar giannozzgiannozz# Im(k), E-Ef # k-point 1 -1.2267 10.0000 -1.0413 10.0000 -1.4261 10.0000 -1.4261 10.0000 -2.1887 10.0000 -2.2417 10.0000 -2.4920 10.0000 -2.7348 10.0000 -2.6126 10.0000 -2.7826 10.0000 -2.7348 10.0000 -2.7826 10.0000 -2.7826 10.0000 -2.4920 10.0000 -2.7826 10.0000 -2.6126 10.0000 -2.1887 10.0000 -2.2417 10.0000 -1.2267 10.0000 -1.4261 10.0000 -1.4261 10.0000 -1.0413 10.0000 -1.2376 9.6000 -1.0616 9.6000 -1.4507 9.6000 -1.4507 9.6000 -2.1980 9.6000 -2.2511 9.6000 -2.5008 9.6000 -2.7424 9.6000 -2.6205 9.6000 -2.7901 9.6000 -2.7424 9.6000 -2.7901 9.6000 -2.7901 9.6000 -2.5008 9.6000 -2.7901 9.6000 -2.6205 9.6000 -2.1980 9.6000 -2.2511 9.6000 -1.2376 9.6000 -1.4507 9.6000 -1.4507 9.6000 -1.0616 9.6000 -0.0833 9.2000 -1.2485 9.2000 -1.0815 9.2000 -1.4751 9.2000 -1.4751 9.2000 -2.2072 9.2000 -2.2604 9.2000 -2.5095 9.2000 -2.7500 9.2000 -2.7976 9.2000 -2.6285 9.2000 -2.7976 9.2000 -2.7500 9.2000 -2.5095 9.2000 -2.7976 9.2000 -2.6285 9.2000 -2.7976 9.2000 -2.2072 9.2000 -2.2604 9.2000 -1.2485 9.2000 -1.4751 9.2000 -1.4751 9.2000 -1.0815 9.2000 -0.0833 9.2000 -0.2324 8.8000 -1.2593 8.8000 -1.1010 8.8000 -1.4996 8.8000 -1.4996 8.8000 -2.2164 8.8000 -2.2697 8.8000 -2.5183 8.8000 -2.7576 8.8000 -2.8051 8.8000 -2.6364 8.8000 -2.8051 8.8000 -2.7576 8.8000 -2.5183 8.8000 -2.8051 8.8000 -2.6364 8.8000 -2.8051 8.8000 -2.2164 8.8000 -2.2697 8.8000 -1.2593 8.8000 -1.4996 8.8000 -1.4996 8.8000 -1.1010 8.8000 -0.2324 8.8000 -0.3159 8.4000 -1.2701 8.4000 -1.1202 8.4000 -1.5240 8.4000 -1.5240 8.4000 -2.2257 8.4000 -2.2790 8.4000 -2.5270 8.4000 -2.7651 8.4000 -2.8126 8.4000 -2.6444 8.4000 -2.8126 8.4000 -2.7651 8.4000 -2.5270 8.4000 -2.8126 8.4000 -2.6444 8.4000 -2.8126 8.4000 -2.2257 8.4000 -2.2790 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-1.6000 0.4617 -1.8000 -0.1358 -1.8000 0.4617 -1.8000 -0.1358 -1.8000 0.4467 -2.0000 -0.1641 -2.0000 0.4467 -2.0000 -0.1641 -2.0000 0.4326 -2.2000 -0.1845 -2.2000 0.4326 -2.2000 -0.1845 -2.2000 0.4190 -2.4000 -0.2000 -2.4000 0.4190 -2.4000 -0.2000 -2.4000 0.4058 -2.6000 -0.2118 -2.6000 0.4058 -2.6000 -0.2118 -2.6000 0.3926 -2.8000 -0.2207 -2.8000 0.3926 -2.8000 -0.2207 -2.8000 0.3793 -3.0000 -0.2271 -3.0000 0.3793 -3.0000 -0.2271 -3.0000 0.3656 -3.2000 -0.2312 -3.2000 0.3656 -3.2000 -0.2312 -3.2000 0.3514 -3.4000 -0.2331 -3.4000 0.3514 -3.4000 -0.2331 -3.4000 0.3362 -3.6000 -0.2325 -3.6000 0.3362 -3.6000 -0.2325 -3.6000 0.3197 -3.8000 -0.2293 -3.8000 0.3197 -3.8000 -0.2293 -3.8000 0.3010 -4.0000 -0.2227 -4.0000 0.3010 -4.0000 -0.2227 -4.0000 0.2790 -4.2000 -0.2115 -4.2000 0.2790 -4.2000 -0.2115 -4.2000 0.2511 -4.4000 -0.1927 -4.4000 0.2511 -4.4000 -0.1927 -4.4000 0.2092 -4.6000 -0.1565 -4.6000 0.2092 -4.6000 -0.1565 -4.6000 PWCOND/examples/example01/reference/al.cond.out0000644000077300007730000005203212341371504021761 0ustar giannozzgiannozz Program POST-PROC v.4.1CVS starts ... Today is 26Feb2009 at 17: 6:47 ===== INPUT FILE containing the left lead ===== GEOMETRY: lattice parameter (a_0) = 5.3000 a.u. the volume = 210.5121 (a.u.)^3 the cross section = 28.0900 (a.u.)^2 l of the unit cell = 1.4140 (a_0) number of atoms/cell = 2 number of atomic types = 1 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 1.4140 ) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1)=( 0.0000 0.0000 1.4140 ) 2 Al tau( 2)=( 0.5000 0.5000 0.7070 ) nr1s = 15 nr2s = 15 nr3s = 20 nrx1s = 15 nrx2s = 15 nrx3s = 20 nr1 = 15 nr2 = 15 nr3 = 20 nrx1 = 15 nrx2 = 15 nrx3 = 20 _______________________________ Radii of nonlocal spheres: type ibeta ang. mom. radius (a_0 units) Al 1 0 0.5116 Al 2 1 0.5798 ----- General information ----- ----- Complex band structure calculation ----- nrx = 15 nry = 15 nz1 = 11 energy0 = 1.0E+01 denergy = -4.0E-01 nenergy = 60 ecut2d = 1.5E+01 ewind = 1.0E+00 epsproj = 1.0E-03 number of k_|| points= 1 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000), wk = 1.0000000 ----- Information about left lead ----- nocros = 4 noins = 4 norb = 12 norbf = 12 nrz = 20 iorb type ibeta ang. mom. m position (a_0) 1 1 1 0 1 taunew( 1)=( 0.0000 0.0000 0.0000) 2 1 2 1 1 taunew( 2)=( 0.0000 0.0000 0.0000) 3 1 2 1 2 taunew( 3)=( 0.0000 0.0000 0.0000) 4 1 2 1 3 taunew( 4)=( 0.0000 0.0000 0.0000) 5 1 1 0 1 taunew( 5)=( 0.5000 0.5000 0.7070) 6 1 2 1 1 taunew( 6)=( 0.5000 0.5000 0.7070) 7 1 2 1 2 taunew( 7)=( 0.5000 0.5000 0.7070) 8 1 2 1 3 taunew( 8)=( 0.5000 0.5000 0.7070) 9 1 1 0 1 taunew( 9)=( 0.0000 0.0000 1.4140) 10 1 2 1 1 taunew( 10)=( 0.0000 0.0000 1.4140) 11 1 2 1 2 taunew( 11)=( 0.0000 0.0000 1.4140) 12 1 2 1 3 taunew( 12)=( 0.0000 0.0000 1.4140) k slab z(k) z(k+1) crossing(iorb=1,norb) 1 0.0000 0.0707 0.0707 111100000000 2 0.0707 0.1414 0.0707 111101110000 3 0.1414 0.2121 0.0707 111111110000 4 0.2121 0.2828 0.0707 111111110000 5 0.2828 0.3535 0.0707 111111110000 6 0.3535 0.4242 0.0707 111111110000 7 0.4242 0.4949 0.0707 111111110000 8 0.4949 0.5656 0.0707 111111110000 9 0.5656 0.6363 0.0707 011111110000 10 0.6363 0.7070 0.0707 000011110000 11 0.7070 0.7777 0.0707 000011110000 12 0.7777 0.8484 0.0707 000011110111 13 0.8484 0.9191 0.0707 000011111111 14 0.9191 0.9898 0.0707 000011111111 15 0.9898 1.0605 0.0707 000011111111 16 1.0605 1.1312 0.0707 000011111111 17 1.1312 1.2019 0.0707 000011111111 18 1.2019 1.2726 0.0707 000011111111 19 1.2726 1.3433 0.0707 000001111111 20 1.3433 1.4140 0.0707 000000001111 k( 1) = ( 0.0000000 0.0000000), wk = 1.0000000 ngper, shell number = 37 8 ngper, n2d = 37 26 Nchannels of the left tip = 5 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2433737 0.0000000 10.0000000 -0.2433737 0.0000000 10.0000000 -0.2590289 0.0000000 10.0000000 0.3023699 0.0000000 10.0000000 -0.4303696 0.0000000 10.0000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2433737 0.0000000 10.0000000 0.2433737 0.0000000 10.0000000 0.2590289 0.0000000 10.0000000 -0.3023699 0.0000000 10.0000000 0.4303696 0.0000000 10.0000000 Nchannels of the left tip = 5 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2036789 0.0000000 9.6000000 -0.2785692 0.0000000 9.6000000 -0.2785692 0.0000000 9.6000000 -0.2907037 0.0000000 9.6000000 -0.4459693 0.0000000 9.6000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2036789 0.0000000 9.6000000 0.2785692 0.0000000 9.6000000 0.2785692 0.0000000 9.6000000 0.2907037 0.0000000 9.6000000 0.4459693 0.0000000 9.6000000 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3154687 0.0000000 9.2000000 -0.3154687 0.0000000 9.2000000 -0.3233886 0.0000000 9.2000000 -0.4616869 0.0000000 9.2000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3154687 0.0000000 9.2000000 0.3154687 0.0000000 9.2000000 0.3233886 0.0000000 9.2000000 0.4616869 0.0000000 9.2000000 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3544136 0.0000000 8.8000000 -0.3544136 0.0000000 8.8000000 -0.3573538 0.0000000 8.8000000 -0.4775290 0.0000000 8.8000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3544136 0.0000000 8.8000000 0.3544136 0.0000000 8.8000000 0.3573538 0.0000000 8.8000000 0.4775290 0.0000000 8.8000000 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3929004 0.0000000 8.4000000 -0.3958380 0.0000000 8.4000000 -0.3958380 0.0000000 8.4000000 -0.4935034 0.0000000 8.4000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3929004 0.0000000 8.4000000 0.3958380 0.0000000 8.4000000 0.3958380 0.0000000 8.4000000 0.4935034 0.0000000 8.4000000 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.4303914 0.0000000 8.0000000 -0.4403247 0.0000000 8.0000000 -0.4403247 0.0000000 8.0000000 0.4903943 0.0000000 8.0000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.4303914 0.0000000 8.0000000 0.4403247 0.0000000 8.0000000 0.4403247 0.0000000 8.0000000 -0.4903943 0.0000000 8.0000000 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.4702933 0.0000000 7.6000000 0.4741431 0.0000000 7.6000000 -0.4887116 0.0000000 7.6000000 -0.4887116 0.0000000 7.6000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.4702933 0.0000000 7.6000000 -0.4741431 0.0000000 7.6000000 0.4887116 0.0000000 7.6000000 0.4887116 0.0000000 7.6000000 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.4577452 0.0000000 7.2000000 0.4577910 0.0000000 7.2000000 0.4577910 0.0000000 7.2000000 0.4867570 0.0000000 7.2000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.4577452 0.0000000 7.2000000 -0.4577910 0.0000000 7.2000000 -0.4577910 0.0000000 7.2000000 -0.4867570 0.0000000 7.2000000 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3970225 0.0000000 6.8000000 0.3970225 0.0000000 6.8000000 0.4398291 0.0000000 6.8000000 0.4411936 0.0000000 6.8000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3970225 0.0000000 6.8000000 -0.3970225 0.0000000 6.8000000 -0.4398291 0.0000000 6.8000000 -0.4411936 0.0000000 6.8000000 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3249391 0.0000000 6.4000000 0.3249391 0.0000000 6.4000000 0.3874458 0.0000000 6.4000000 0.4244821 0.0000000 6.4000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3249391 0.0000000 6.4000000 -0.3249391 0.0000000 6.4000000 -0.3874458 0.0000000 6.4000000 -0.4244821 0.0000000 6.4000000 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2311478 0.0000000 6.0000000 0.2311478 0.0000000 6.0000000 0.3269633 0.0000000 6.0000000 0.4076039 0.0000000 6.0000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2311478 0.0000000 6.0000000 -0.2311478 0.0000000 6.0000000 -0.3269633 0.0000000 6.0000000 -0.4076040 0.0000000 6.0000000 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.0337900 0.0000000 5.6000000 0.0337900 0.0000000 5.6000000 0.2525954 0.0000000 5.6000000 0.3905523 0.0000000 5.6000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.0337900 0.0000000 5.6000000 -0.0337900 0.0000000 5.6000000 -0.2525954 0.0000000 5.6000000 -0.3905523 0.0000000 5.6000000 Nchannels of the left tip = 2 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1442163 0.0000000 5.2000000 0.3733198 0.0000000 5.2000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1442163 0.0000000 5.2000000 -0.3733198 0.0000000 5.2000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3558987 0.0000000 4.8000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3558987 0.0000000 4.8000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3382805 0.0000000 4.4000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3382805 0.0000000 4.4000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3204560 0.0000000 4.0000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3204560 0.0000000 4.0000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3024152 0.0000000 3.6000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3024152 0.0000000 3.6000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2841467 0.0000000 3.2000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2841467 0.0000000 3.2000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2656378 0.0000000 2.8000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2656378 0.0000000 2.8000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2468738 0.0000000 2.4000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2468738 0.0000000 2.4000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2278371 0.0000000 2.0000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2278371 0.0000000 2.0000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2085064 0.0000000 1.6000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2085064 0.0000000 1.6000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1888549 0.0000000 1.2000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1888549 0.0000000 1.2000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1688466 0.0000000 0.8000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1688466 0.0000000 0.8000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1484306 0.0000000 0.4000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1484306 0.0000000 0.4000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1275285 0.0000000 0.0000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1275285 0.0000000 0.0000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1060060 0.0000000 -0.4000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1060060 0.0000000 -0.4000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.0835954 0.0000000 -0.8000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.0835953 0.0000000 -0.8000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.0596212 0.0000000 -1.2000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.0596212 0.0000000 -1.2000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.0312867 0.0000000 -1.6000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.0312867 0.0000000 -1.6000000 Nchannels of the left tip = 0 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) Nchannels of the left tip = 0 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) Nchannels of the left tip = 0 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.0158525 0.0000000 -3.2000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.0158525 0.0000000 -3.2000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.0525639 0.0000000 -3.6000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.0525639 0.0000000 -3.6000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.0806063 0.0000000 -4.0000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.0806063 0.0000000 -4.0000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1074416 0.0000000 -4.4000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1074416 0.0000000 -4.4000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1341770 0.0000000 -4.8000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1341770 0.0000000 -4.8000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1612241 0.0000000 -5.2000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1612241 0.0000000 -5.2000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1888059 0.0000000 -5.6000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1888059 0.0000000 -5.6000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2170814 0.0000000 -6.0000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2170814 0.0000000 -6.0000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2461888 0.0000000 -6.4000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2461888 0.0000000 -6.4000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2762668 0.0000000 -6.8000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2762668 0.0000000 -6.8000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3074673 0.0000000 -7.2000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3074673 0.0000000 -7.2000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3399677 0.0000000 -7.6000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3399677 0.0000000 -7.6000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3739835 0.0000000 -8.0000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3739835 0.0000000 -8.0000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.4097865 0.0000000 -8.4000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.4097865 0.0000000 -8.4000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.4477330 0.0000000 -8.8000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.4477330 0.0000000 -8.8000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.4883271 0.0000000 -9.2000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.4883272 0.0000000 -9.2000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.4678442 0.0000000 -9.6000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.4678442 0.0000000 -9.6000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.4196084 0.0000000 -10.0000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.4196084 0.0000000 -10.0000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3653045 0.0000000 -10.4000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3653045 0.0000000 -10.4000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3016623 0.0000000 -10.8000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3016623 0.0000000 -10.8000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2207432 0.0000000 -11.2000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2207432 0.0000000 -11.2000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.0814147 0.0000000 -11.6000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.0814147 0.0000000 -11.6000000 Nchannels of the left tip = 0 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) Nchannels of the left tip = 0 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) Nchannels of the left tip = 0 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) Nchannels of the left tip = 0 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) Nchannels of the left tip = 0 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) PWCOND : 9.35s CPU time, 9.61s wall time init : 0.33s CPU poten : 0.00s CPU local : 0.06s CPU scatter_forw : 7.45s CPU ( 60 calls, 0.124 s avg) compbs : 1.49s CPU ( 60 calls, 0.025 s avg) compbs_2 : 1.26s CPU ( 60 calls, 0.021 s avg) PWCOND/examples/example01/reference/bands.al.co0000644000077300007730000001640212341371504021720 0ustar giannozzgiannozz# Re (Im(k)), E-Ef # k-point 1 0.4662 10.0000 -2.2171 10.0000 0.4662 10.0000 -2.2171 10.0000 0.4662 10.0000 -2.2171 10.0000 0.4662 10.0000 -2.2171 10.0000 0.4622 9.6000 -2.2182 9.6000 0.4622 9.6000 -2.2182 9.6000 0.4622 9.6000 -2.2182 9.6000 0.4622 9.6000 -2.2182 9.6000 0.4582 9.2000 -2.2192 9.2000 0.4581 9.2000 -2.2192 9.2000 0.4582 9.2000 -2.2192 9.2000 0.4581 9.2000 -2.2192 9.2000 0.4539 8.8000 -2.2200 8.8000 0.4539 8.8000 -2.2200 8.8000 0.4539 8.8000 -2.2200 8.8000 0.4539 8.8000 -2.2200 8.8000 0.4496 8.4000 -2.2208 8.4000 0.4496 8.4000 -2.2208 8.4000 0.4496 8.4000 -2.2208 8.4000 0.4496 8.4000 -2.2208 8.4000 0.4451 8.0000 -2.2214 8.0000 0.4451 8.0000 -2.2214 8.0000 0.4451 8.0000 -2.2214 8.0000 0.4451 8.0000 -2.2214 8.0000 0.4404 7.6000 -2.2218 7.6000 0.4404 7.6000 -2.2218 7.6000 0.4404 7.6000 -2.2218 7.6000 0.4404 7.6000 -2.2218 7.6000 0.4355 7.2000 -2.2222 7.2000 0.4355 7.2000 -2.2222 7.2000 0.4355 7.2000 -2.2222 7.2000 0.4355 7.2000 -2.2222 7.2000 0.4304 6.8000 -2.2224 6.8000 0.4304 6.8000 -2.2224 6.8000 0.4304 6.8000 -2.2224 6.8000 0.4304 6.8000 -2.2224 6.8000 0.4251 6.4000 -2.2225 6.4000 0.4251 6.4000 -2.2225 6.4000 0.4251 6.4000 -2.2225 6.4000 0.4251 6.4000 -2.2225 6.4000 0.4195 6.0000 -2.2224 6.0000 0.4195 6.0000 -2.2224 6.0000 0.4195 6.0000 -2.2224 6.0000 0.4195 6.0000 -2.2224 6.0000 0.4136 5.6000 -2.2222 5.6000 0.4136 5.6000 -2.2222 5.6000 0.4136 5.6000 -2.2222 5.6000 0.4136 5.6000 -2.2222 5.6000 0.4075 5.2000 -2.2220 5.2000 0.4075 5.2000 -2.2220 5.2000 0.4075 5.2000 -2.2220 5.2000 0.4075 5.2000 -2.2220 5.2000 0.4010 4.8000 -2.2216 4.8000 0.4010 4.8000 -2.2216 4.8000 0.4010 4.8000 -2.2216 4.8000 0.4010 4.8000 -2.2216 4.8000 0.3942 4.4000 -2.2211 4.4000 0.3941 4.4000 -2.2211 4.4000 0.3942 4.4000 -2.2211 4.4000 0.3941 4.4000 -2.2211 4.4000 0.3869 4.0000 -2.2206 4.0000 0.3869 4.0000 -2.2206 4.0000 0.3869 4.0000 -2.2206 4.0000 0.3869 4.0000 -2.2206 4.0000 0.3793 3.6000 -2.2200 3.6000 0.3793 3.6000 -2.2200 3.6000 0.3793 3.6000 -2.2200 3.6000 0.3793 3.6000 -2.2200 3.6000 0.3713 3.2000 -2.2194 3.2000 0.3713 3.2000 -2.2194 3.2000 0.3713 3.2000 -2.2194 3.2000 0.3713 3.2000 -2.2194 3.2000 0.3628 2.8000 -2.2188 2.8000 0.3628 2.8000 -2.2188 2.8000 0.3628 2.8000 -2.2188 2.8000 0.3628 2.8000 -2.2188 2.8000 0.3539 2.4000 -2.2182 2.4000 0.3539 2.4000 -2.2182 2.4000 0.3539 2.4000 -2.2182 2.4000 0.3539 2.4000 -2.2182 2.4000 0.3445 2.0000 -2.2176 2.0000 0.3445 2.0000 -2.2176 2.0000 0.3444 2.0000 -2.2176 2.0000 0.3444 2.0000 -2.2176 2.0000 0.3345 1.6000 -2.2170 1.6000 0.3345 1.6000 -2.2170 1.6000 0.3345 1.6000 -2.2170 1.6000 0.3345 1.6000 -2.2170 1.6000 0.3241 1.2000 -2.2166 1.2000 0.3241 1.2000 -2.2166 1.2000 0.3240 1.2000 -2.2166 1.2000 0.3240 1.2000 -2.2166 1.2000 0.3130 0.8000 -2.2162 0.8000 0.3130 0.8000 -2.2162 0.8000 0.3130 0.8000 -2.2162 0.8000 0.3130 0.8000 -2.2162 0.8000 0.3014 0.4000 -2.2159 0.4000 0.3014 0.4000 -2.2159 0.4000 0.3014 0.4000 -2.2159 0.4000 0.3014 0.4000 -2.2159 0.4000 0.2892 0.0000 -2.2158 0.0000 0.2892 0.0000 -2.2158 0.0000 0.2892 0.0000 -2.2158 0.0000 0.2892 0.0000 -2.2158 0.0000 0.2763 -0.4000 -2.2157 -0.4000 0.2763 -0.4000 -2.2157 -0.4000 0.2763 -0.4000 -2.2157 -0.4000 0.2763 -0.4000 -2.2157 -0.4000 0.2627 -0.8000 -2.2158 -0.8000 0.2627 -0.8000 -2.2158 -0.8000 0.2627 -0.8000 -2.2158 -0.8000 0.2627 -0.8000 -2.2158 -0.8000 0.2483 -1.2000 -2.2160 -1.2000 0.2483 -1.2000 -2.2160 -1.2000 0.2483 -1.2000 -2.2160 -1.2000 0.2483 -1.2000 -2.2160 -1.2000 0.2329 -1.6000 -2.2163 -1.6000 0.2329 -1.6000 -2.2164 -1.6000 0.2329 -1.6000 -2.2163 -1.6000 0.2329 -1.6000 -2.2164 -1.6000 0.2165 -2.0000 -2.2168 -2.0000 0.2164 -2.0000 -2.2168 -2.0000 0.2165 -2.0000 -2.2168 -2.0000 0.2164 -2.0000 -2.2168 -2.0000 0.1986 -2.4000 -2.2173 -2.4000 0.1986 -2.4000 -2.2173 -2.4000 0.1986 -2.4000 -2.2173 -2.4000 0.1986 -2.4000 -2.2173 -2.4000 0.1790 -2.8000 -2.2180 -2.8000 0.1789 -2.8000 -2.2180 -2.8000 0.1790 -2.8000 -2.2180 -2.8000 0.1789 -2.8000 -2.2180 -2.8000 0.1569 -3.2000 -2.2187 -3.2000 0.1569 -3.2000 -2.2187 -3.2000 0.1569 -3.2000 -2.2187 -3.2000 0.1569 -3.2000 -2.2187 -3.2000 0.1312 -3.6000 -2.2194 -3.6000 0.1312 -3.6000 -2.2194 -3.6000 0.1312 -3.6000 -2.2194 -3.6000 0.1312 -3.6000 -2.2194 -3.6000 0.0991 -4.0000 -2.2201 -4.0000 0.0990 -4.0000 -2.2201 -4.0000 0.0991 -4.0000 -2.2201 -4.0000 0.0990 -4.0000 -2.2201 -4.0000 0.0493 -4.4000 -2.2202 -4.4000 0.0491 -4.4000 -2.2202 -4.4000 0.0493 -4.4000 -2.2202 -4.4000 0.0491 -4.4000 -2.2202 -4.4000 0.0710 -11.2000 -1.7495 -11.2000 0.0710 -11.2000 -1.7495 -11.2000 0.0710 -11.2000 -1.7495 -11.2000 0.0710 -11.2000 -1.7495 -11.2000 0.1124 -11.6000 -1.7565 -11.6000 0.1124 -11.6000 -1.7565 -11.6000 0.1124 -11.6000 -1.7565 -11.6000 0.1124 -11.6000 -1.7565 -11.6000 0.1411 -12.0000 -1.7637 -12.0000 0.1411 -12.0000 -1.7637 -12.0000 0.1411 -12.0000 -1.7637 -12.0000 0.1411 -12.0000 -1.7637 -12.0000 0.1639 -12.4000 -1.7709 -12.4000 0.1639 -12.4000 -1.7709 -12.4000 0.1639 -12.4000 -1.7709 -12.4000 0.1639 -12.4000 -1.7709 -12.4000 0.1831 -12.8000 -1.7782 -12.8000 0.1831 -12.8000 -1.7782 -12.8000 0.1831 -12.8000 -1.7782 -12.8000 0.1831 -12.8000 -1.7782 -12.8000 0.1998 -13.2000 -1.7855 -13.2000 0.1998 -13.2000 -1.7855 -13.2000 0.1998 -13.2000 -1.7855 -13.2000 0.1998 -13.2000 -1.7855 -13.2000 0.2146 -13.6000 -1.7928 -13.6000 0.2146 -13.6000 -1.7928 -13.6000 0.2146 -13.6000 -1.7928 -13.6000 0.2146 -13.6000 -1.7928 -13.6000 PWCOND/examples/example01/reference/bands.alwire.co0000644000077300007730000000142612341371504022607 0ustar giannozzgiannozz# Re (Im(k)), E-Ef # k-point 1 0.3177 5.8000 -0.0198 5.8000 0.3177 5.8000 -0.0198 5.8000 0.3158 5.6000 -0.0317 5.6000 0.3158 5.6000 -0.0317 5.6000 0.3138 5.4000 -0.0381 5.4000 0.3138 5.4000 -0.0381 5.4000 0.3116 5.2000 -0.0417 5.2000 0.3116 5.2000 -0.0417 5.2000 0.3091 5.0000 -0.0429 5.0000 0.3091 5.0000 -0.0429 5.0000 0.3064 4.8000 -0.0419 4.8000 0.3064 4.8000 -0.0419 4.8000 0.3035 4.6000 -0.0383 4.6000 0.3035 4.6000 -0.0383 4.6000 0.3002 4.4000 -0.0309 4.4000 0.3002 4.4000 -0.0309 4.4000 0.2967 4.2000 -0.0140 4.2000 0.2967 4.2000 -0.0140 4.2000 PWCOND/examples/example01/reference/bands.ni_down.re0000644000077300007730000000456712341371504022777 0ustar giannozzgiannozz# Re(k), E-Ef # k-point 1 -0.1759 1.0000 0.1759 1.0000 -0.1903 0.8000 0.1903 0.8000 -0.2049 0.6000 0.2049 0.6000 -0.0511 0.4000 0.0511 0.4000 -0.0511 0.4000 0.0511 0.4000 -0.2196 0.4000 0.2196 0.4000 -0.1687 0.2000 0.1687 0.2000 -0.1687 0.2000 0.1687 0.2000 -0.2347 0.2000 0.2347 0.2000 -0.2389 0.0000 0.2389 0.0000 -0.2389 0.0000 0.2389 0.0000 -0.2504 0.0000 0.2504 0.0000 -0.2860 0.0000 0.2860 0.0000 -0.2667 -0.2000 0.2667 -0.2000 -0.2981 -0.2000 0.2981 -0.2000 -0.2981 -0.2000 0.2981 -0.2000 -0.4502 -0.2000 0.4502 -0.2000 -0.2842 -0.4000 0.2842 -0.4000 -0.3529 -0.4000 0.3529 -0.4000 -0.3529 -0.4000 0.3529 -0.4000 0.3969 -0.4000 -0.3969 -0.4000 0.2043 -0.6000 -0.2043 -0.6000 -0.3031 -0.6000 0.3031 -0.6000 -0.4061 -0.6000 0.4061 -0.6000 -0.4061 -0.6000 0.4061 -0.6000 -0.1627 -0.8000 0.1627 -0.8000 -0.3242 -0.8000 0.3242 -0.8000 -0.4594 -0.8000 0.4594 -0.8000 -0.4594 -0.8000 0.4594 -0.8000 -0.2630 -1.0000 0.2630 -1.0000 -0.3491 -1.0000 0.3491 -1.0000 0.4855 -1.0000 -0.4855 -1.0000 0.4855 -1.0000 -0.4855 -1.0000 -0.3472 -1.2000 0.3472 -1.2000 -0.3811 -1.2000 0.3811 -1.2000 0.4268 -1.2000 -0.4268 -1.2000 0.4268 -1.2000 -0.4268 -1.2000 0.3619 -1.4000 -0.3619 -1.4000 0.3619 -1.4000 -0.3619 -1.4000 -0.4357 -1.4000 0.4357 -1.4000 -0.4438 -1.4000 0.4438 -1.4000 0.2857 -1.6000 -0.2857 -1.6000 0.2857 -1.6000 -0.2857 -1.6000 0.1837 -1.8000 -0.1837 -1.8000 0.1837 -1.8000 -0.1837 -1.8000 -0.1429 -2.0000 0.1429 -2.0000 -0.2399 -2.2000 0.2399 -2.2000 -0.3130 -2.4000 0.3130 -2.4000 -0.3774 -2.6000 0.3774 -2.6000 -0.4379 -2.8000 0.4379 -2.8000 -0.4974 -3.0000 0.4974 -3.0000 0.4421 -3.2000 -0.4421 -3.2000 0.3781 -3.4000 -0.3781 -3.4000 0.3069 -3.6000 -0.3069 -3.6000 0.2200 -3.8000 -0.2200 -3.8000 0.0719 -4.0000 -0.0719 -4.0000 -0.2223 -4.8000 0.2223 -4.8000 PWCOND/examples/example01/reference/bands.ni_down.im0000644000077300007730000001671712341371504022776 0ustar giannozzgiannozz# Im(k), E-Ef # k-point 1 -0.5003 1.0000 -0.2483 1.0000 -0.2483 1.0000 -0.5732 1.0000 -0.5422 1.0000 -1.0972 1.0000 -1.1566 1.0000 -1.1566 1.0000 -1.0972 1.0000 -1.1566 1.0000 -1.1566 1.0000 -0.5003 1.0000 -0.5732 1.0000 -0.5422 1.0000 -0.2483 1.0000 -0.2483 1.0000 -0.4724 0.8000 -0.2053 0.8000 -0.2053 0.8000 -0.5591 0.8000 -0.4859 0.8000 -1.1083 0.8000 -1.1574 0.8000 -1.1574 0.8000 -1.1083 0.8000 -1.1574 0.8000 -1.1574 0.8000 -0.4724 0.8000 -0.5591 0.8000 -0.4859 0.8000 -0.2053 0.8000 -0.2053 0.8000 -0.4424 0.6000 -0.1443 0.6000 -0.1443 0.6000 -0.4145 0.6000 -0.5439 0.6000 -1.1191 0.6000 -1.1582 0.6000 -1.1582 0.6000 -1.1191 0.6000 -1.1582 0.6000 -1.1582 0.6000 -0.4424 0.6000 -0.5439 0.6000 -0.4145 0.6000 -0.1443 0.6000 -0.1443 0.6000 -0.4097 0.4000 -0.3153 0.4000 -0.5277 0.4000 -1.1294 0.4000 -1.1588 0.4000 -1.1588 0.4000 -1.1294 0.4000 -1.1588 0.4000 -1.1588 0.4000 -0.4097 0.4000 -0.5277 0.4000 -0.3153 0.4000 -0.3731 0.2000 -0.1274 0.2000 -0.5101 0.2000 -1.1395 0.2000 -1.1594 0.2000 -1.1594 0.2000 -1.1395 0.2000 -1.1594 0.2000 -1.1594 0.2000 -0.3731 0.2000 -0.5101 0.2000 -0.1274 0.2000 -0.3311 0.0000 -0.4910 0.0000 -1.1492 0.0000 -1.1599 0.0000 -1.1599 0.0000 -1.1492 0.0000 -1.1599 0.0000 -1.1599 0.0000 -0.3311 0.0000 -0.4910 0.0000 -0.2806 -0.2000 -0.4701 -0.2000 -1.1587 -0.2000 -1.1603 -0.2000 -1.1603 -0.2000 -1.1587 -0.2000 -1.1603 -0.2000 -1.1603 -0.2000 -0.4701 -0.2000 -0.2806 -0.2000 -0.2150 -0.4000 -0.4471 -0.4000 -1.1679 -0.4000 -1.1606 -0.4000 -1.1606 -0.4000 -1.1679 -0.4000 -1.1606 -0.4000 -1.1606 -0.4000 -0.4471 -0.4000 -0.2150 -0.4000 -0.1070 -0.6000 -0.4216 -0.6000 -1.1770 -0.6000 -1.1608 -0.6000 -1.1608 -0.6000 -1.1770 -0.6000 -1.1608 -0.6000 -1.1608 -0.6000 -0.4216 -0.6000 -0.1070 -0.6000 -0.2377 -0.8000 -0.3929 -0.8000 -1.1858 -0.8000 -1.1609 -0.8000 -1.1609 -0.8000 -1.1858 -0.8000 -1.1609 -0.8000 -1.1609 -0.8000 -0.3929 -0.8000 -0.2377 -0.8000 -0.3600 -1.0000 -0.3779 -1.0000 -1.1945 -1.0000 -1.1609 -1.0000 -1.1609 -1.0000 -1.1945 -1.0000 -1.1609 -1.0000 -1.1609 -1.0000 -0.3600 -1.0000 -0.3779 -1.0000 -0.3216 -1.2000 -0.4694 -1.2000 -1.2029 -1.2000 -1.1608 -1.2000 -1.1608 -1.2000 -1.2029 -1.2000 -1.1608 -1.2000 -1.1608 -1.2000 -0.4694 -1.2000 -0.3216 -1.2000 -0.2748 -1.4000 -0.5396 -1.4000 -1.2112 -1.4000 -1.1605 -1.4000 -1.1605 -1.4000 -1.2112 -1.4000 -1.1605 -1.4000 -1.1605 -1.4000 -0.5396 -1.4000 -0.2748 -1.4000 -0.2139 -1.6000 -0.5972 -1.6000 -1.2194 -1.6000 -1.1601 -1.6000 -1.1601 -1.6000 -1.2194 -1.6000 -1.1601 -1.6000 -1.1601 -1.6000 -0.5972 -1.6000 -0.2139 -1.6000 -0.1179 -1.8000 -0.6464 -1.8000 -1.2274 -1.8000 -1.1595 -1.8000 -1.1595 -1.8000 -1.2274 -1.8000 -1.1595 -1.8000 -1.1595 -1.8000 -0.6464 -1.8000 -0.1179 -1.8000 -0.1138 -2.0000 -0.1138 -2.0000 -0.6894 -2.0000 -1.2353 -2.0000 -1.1588 -2.0000 -1.1588 -2.0000 -1.2353 -2.0000 -1.1588 -2.0000 -1.1588 -2.0000 -0.6894 -2.0000 -0.1138 -2.0000 -0.1138 -2.0000 -0.2424 -2.2000 -0.2424 -2.2000 -0.7277 -2.2000 -1.2431 -2.2000 -1.1579 -2.2000 -1.1579 -2.2000 -1.2431 -2.2000 -1.1579 -2.2000 -1.1579 -2.2000 -0.7277 -2.2000 -0.2424 -2.2000 -0.2424 -2.2000 -0.3222 -2.4000 -0.3222 -2.4000 -0.7624 -2.4000 -1.2507 -2.4000 -1.1568 -2.4000 -1.1568 -2.4000 -1.2507 -2.4000 -1.1568 -2.4000 -1.1568 -2.4000 -0.7624 -2.4000 -0.3222 -2.4000 -0.3222 -2.4000 -0.3852 -2.6000 -0.3852 -2.6000 -0.7941 -2.6000 -1.2582 -2.6000 -1.1555 -2.6000 -1.1555 -2.6000 -1.2582 -2.6000 -1.1555 -2.6000 -1.1555 -2.6000 -0.7941 -2.6000 -0.3852 -2.6000 -0.3852 -2.6000 -0.4388 -2.8000 -0.4388 -2.8000 -0.8234 -2.8000 -1.2656 -2.8000 -1.1539 -2.8000 -1.1539 -2.8000 -1.2656 -2.8000 -1.1539 -2.8000 -1.1539 -2.8000 -0.8234 -2.8000 -0.4388 -2.8000 -0.4388 -2.8000 -0.4863 -3.0000 -0.4863 -3.0000 -0.8506 -3.0000 -1.2730 -3.0000 -1.1521 -3.0000 -1.1521 -3.0000 -1.2730 -3.0000 -1.1521 -3.0000 -1.1521 -3.0000 -0.8506 -3.0000 -0.4863 -3.0000 -0.4863 -3.0000 -0.5295 -3.2000 -0.5295 -3.2000 -1.2802 -3.2000 -0.8760 -3.2000 -1.1500 -3.2000 -1.1500 -3.2000 -1.2802 -3.2000 -1.1500 -3.2000 -1.1500 -3.2000 -0.8760 -3.2000 -0.5295 -3.2000 -0.5295 -3.2000 -0.5695 -3.4000 -0.5695 -3.4000 -1.2873 -3.4000 -0.8999 -3.4000 -1.1476 -3.4000 -1.1476 -3.4000 -1.2873 -3.4000 -1.1476 -3.4000 -1.1476 -3.4000 -0.8999 -3.4000 -0.5695 -3.4000 -0.5695 -3.4000 -0.6071 -3.6000 -0.6071 -3.6000 -1.2944 -3.6000 -0.9224 -3.6000 -1.1447 -3.6000 -1.1447 -3.6000 -1.2944 -3.6000 -1.1447 -3.6000 -1.1447 -3.6000 -0.9224 -3.6000 -0.6071 -3.6000 -0.6071 -3.6000 -0.6428 -3.8000 -0.6428 -3.8000 -1.3013 -3.8000 -0.9438 -3.8000 -1.1415 -3.8000 -1.1415 -3.8000 -1.3013 -3.8000 -1.1415 -3.8000 -1.1415 -3.8000 -0.9438 -3.8000 -0.6428 -3.8000 -0.6428 -3.8000 -0.6772 -4.0000 -0.6772 -4.0000 -1.3082 -4.0000 -0.9641 -4.0000 -1.1377 -4.0000 -1.1377 -4.0000 -1.3082 -4.0000 -1.1377 -4.0000 -1.1377 -4.0000 -0.9641 -4.0000 -0.6772 -4.0000 -0.6772 -4.0000 -0.1896 -4.2000 -0.7105 -4.2000 -0.7105 -4.2000 -1.3150 -4.2000 -0.9835 -4.2000 -1.1332 -4.2000 -1.1332 -4.2000 -1.3150 -4.2000 -1.1332 -4.2000 -1.1332 -4.2000 -0.9835 -4.2000 -0.7105 -4.2000 -0.7105 -4.2000 -0.1896 -4.2000 -0.2742 -4.4000 -1.3218 -4.4000 -0.7433 -4.4000 -0.7433 -4.4000 -1.0021 -4.4000 -1.1280 -4.4000 -1.1280 -4.4000 -1.3218 -4.4000 -1.1280 -4.4000 -1.1280 -4.4000 -1.0021 -4.4000 -0.7433 -4.4000 -0.7433 -4.4000 -0.2742 -4.4000 -0.3360 -4.6000 -1.3284 -4.6000 -0.7757 -4.6000 -0.7757 -4.6000 -1.0199 -4.6000 -1.1218 -4.6000 -1.1218 -4.6000 -1.3284 -4.6000 -1.1218 -4.6000 -1.1218 -4.6000 -1.0199 -4.6000 -0.7757 -4.6000 -0.7757 -4.6000 -0.3360 -4.6000 -0.1510 -4.8000 -0.3862 -4.8000 -1.3350 -4.8000 -0.8084 -4.8000 -0.8084 -4.8000 -1.0370 -4.8000 -1.1144 -4.8000 -1.1144 -4.8000 -1.3350 -4.8000 -1.1144 -4.8000 -1.1144 -4.8000 -1.0370 -4.8000 -0.8084 -4.8000 -0.8084 -4.8000 -0.3862 -4.8000 -0.1510 -4.8000 PWCOND/examples/example01/reference/bands.alwire.re0000644000077300007730000001501112341371504022607 0ustar giannozzgiannozz# Re(k), E-Ef # k-point 1 0.0234 7.0000 -0.0234 7.0000 0.0234 7.0000 -0.0234 7.0000 0.2298 7.0000 -0.2298 7.0000 -0.2442 7.0000 0.2442 7.0000 0.3495 7.0000 -0.3495 7.0000 0.4051 7.0000 -0.4051 7.0000 -0.4503 7.0000 0.4503 7.0000 -0.4503 7.0000 0.4503 7.0000 0.2125 6.8000 -0.2125 6.8000 -0.2538 6.8000 0.2538 6.8000 0.3385 6.8000 -0.3385 6.8000 0.3943 6.8000 -0.3943 6.8000 -0.4581 6.8000 0.4581 6.8000 -0.4581 6.8000 0.4581 6.8000 0.1937 6.6000 -0.1937 6.6000 -0.2635 6.6000 0.2635 6.6000 0.3270 6.6000 -0.3270 6.6000 0.3829 6.6000 -0.3829 6.6000 -0.4661 6.6000 0.4661 6.6000 -0.4661 6.6000 0.4661 6.6000 0.1729 6.4000 -0.1729 6.4000 -0.2737 6.4000 0.2737 6.4000 0.3152 6.4000 -0.3152 6.4000 0.3706 6.4000 -0.3706 6.4000 -0.4745 6.4000 0.4745 6.4000 -0.4745 6.4000 0.4745 6.4000 0.1492 6.2000 -0.1492 6.2000 -0.2851 6.2000 0.2851 6.2000 0.3029 6.2000 -0.3029 6.2000 0.3566 6.2000 -0.3566 6.2000 -0.4837 6.2000 0.4837 6.2000 -0.4837 6.2000 0.4837 6.2000 0.1210 6.0000 -0.1210 6.0000 0.2901 6.0000 -0.2901 6.0000 -0.3003 6.0000 0.3003 6.0000 0.3384 6.0000 -0.3384 6.0000 0.0837 5.8000 -0.0837 5.8000 0.2767 5.8000 -0.2767 5.8000 0.2626 5.6000 -0.2626 5.6000 0.2478 5.4000 -0.2478 5.4000 0.2320 5.2000 -0.2320 5.2000 0.4848 5.2000 -0.4848 5.2000 0.4848 5.2000 -0.4848 5.2000 0.2150 5.0000 -0.2150 5.0000 0.4745 5.0000 -0.4745 5.0000 0.4745 5.0000 -0.4745 5.0000 0.1966 4.8000 -0.1966 4.8000 0.4650 4.8000 -0.4650 4.8000 0.4650 4.8000 -0.4650 4.8000 0.1763 4.6000 -0.1763 4.6000 0.4556 4.6000 -0.4556 4.6000 0.4556 4.6000 -0.4556 4.6000 0.1533 4.4000 -0.1533 4.4000 0.4461 4.4000 -0.4461 4.4000 0.4461 4.4000 -0.4461 4.4000 0.1262 4.2000 -0.1262 4.2000 0.4366 4.2000 -0.4366 4.2000 0.4366 4.2000 -0.4366 4.2000 0.0913 4.0000 -0.0913 4.0000 0.2637 4.0000 -0.2637 4.0000 -0.3217 4.0000 0.3217 4.0000 0.4269 4.0000 -0.4269 4.0000 0.4269 4.0000 -0.4269 4.0000 0.0278 3.8000 -0.0278 3.8000 0.2413 3.8000 -0.2413 3.8000 -0.3352 3.8000 0.3352 3.8000 0.4170 3.8000 -0.4170 3.8000 0.4170 3.8000 -0.4170 3.8000 0.2205 3.6000 -0.2205 3.6000 -0.3459 3.6000 0.3459 3.6000 0.4069 3.6000 -0.4069 3.6000 0.4069 3.6000 -0.4069 3.6000 0.1991 3.4000 -0.1991 3.4000 -0.3556 3.4000 0.3556 3.4000 0.3966 3.4000 -0.3966 3.4000 0.3966 3.4000 -0.3966 3.4000 0.1764 3.2000 -0.1764 3.2000 -0.3648 3.2000 0.3648 3.2000 0.3860 3.2000 -0.3860 3.2000 0.3860 3.2000 -0.3860 3.2000 0.1509 3.0000 -0.1509 3.0000 -0.3737 3.0000 0.3737 3.0000 0.3752 3.0000 -0.3752 3.0000 0.3752 3.0000 -0.3752 3.0000 0.1209 2.8000 -0.1209 2.8000 0.3640 2.8000 -0.3640 2.8000 0.3640 2.8000 -0.3640 2.8000 -0.3824 2.8000 0.3824 2.8000 0.0811 2.6000 -0.0811 2.6000 0.3525 2.6000 -0.3525 2.6000 0.3525 2.6000 -0.3525 2.6000 -0.3911 2.6000 0.3911 2.6000 0.3406 2.4000 -0.3406 2.4000 0.3406 2.4000 -0.3406 2.4000 -0.3998 2.4000 0.3998 2.4000 0.3282 2.2000 -0.3282 2.2000 0.3282 2.2000 -0.3282 2.2000 -0.4085 2.2000 0.4085 2.2000 0.3154 2.0000 -0.3154 2.0000 0.3154 2.0000 -0.3154 2.0000 -0.4175 2.0000 0.4175 2.0000 0.3020 1.8000 -0.3020 1.8000 0.3020 1.8000 -0.3020 1.8000 -0.4266 1.8000 0.4266 1.8000 0.2881 1.6000 -0.2881 1.6000 0.2881 1.6000 -0.2881 1.6000 -0.4361 1.6000 0.4361 1.6000 0.2734 1.4000 -0.2734 1.4000 0.2734 1.4000 -0.2734 1.4000 -0.4462 1.4000 0.4462 1.4000 0.2579 1.2000 -0.2579 1.2000 0.2579 1.2000 -0.2579 1.2000 -0.4572 1.2000 0.4572 1.2000 0.2414 1.0000 -0.2414 1.0000 0.2414 1.0000 -0.2414 1.0000 -0.4702 1.0000 0.4702 1.0000 0.2236 0.8000 -0.2236 0.8000 0.2236 0.8000 -0.2236 0.8000 -0.4916 0.8000 0.4916 0.8000 0.2044 0.6000 -0.2044 0.6000 0.2044 0.6000 -0.2044 0.6000 0.1831 0.4000 -0.1831 0.4000 0.1831 0.4000 -0.1831 0.4000 0.1590 0.2000 -0.1590 0.2000 0.1590 0.2000 -0.1590 0.2000 0.1305 0.0000 -0.1305 0.0000 0.1305 0.0000 -0.1305 0.0000 0.0937 -0.2000 -0.0937 -0.2000 0.0937 -0.2000 -0.0937 -0.2000 0.0231 -0.4000 -0.0231 -0.4000 0.0231 -0.4000 -0.0231 -0.4000 0.4901 -1.4000 -0.4901 -1.4000 0.4675 -1.6000 -0.4675 -1.6000 0.4530 -1.8000 -0.4530 -1.8000 0.4404 -2.0000 -0.4404 -2.0000 0.4284 -2.2000 -0.4284 -2.2000 0.4168 -2.4000 -0.4168 -2.4000 0.4054 -2.6000 -0.4054 -2.6000 0.3940 -2.8000 -0.3940 -2.8000 0.3825 -3.0000 -0.3825 -3.0000 0.3708 -3.2000 -0.3708 -3.2000 0.3590 -3.4000 -0.3590 -3.4000 0.3470 -3.6000 -0.3470 -3.6000 0.3346 -3.8000 -0.3346 -3.8000 0.3219 -4.0000 -0.3219 -4.0000 0.3088 -4.2000 -0.3088 -4.2000 0.2952 -4.4000 -0.2952 -4.4000 0.2811 -4.6000 -0.2811 -4.6000 0.2664 -4.8000 -0.2664 -4.8000 0.2509 -5.0000 -0.2509 -5.0000 0.2344 -5.2000 -0.2344 -5.2000 0.2168 -5.4000 -0.2168 -5.4000 0.1978 -5.6000 -0.1978 -5.6000 0.1769 -5.8000 -0.1769 -5.8000 0.1532 -6.0000 -0.1532 -6.0000 0.1253 -6.2000 -0.1253 -6.2000 0.0893 -6.4000 -0.0893 -6.4000 0.0170 -6.6000 -0.0170 -6.6000 PWCOND/examples/example01/reference/AlwireH.scf.out0000644000077300007730000002561412341371504022556 0ustar giannozzgiannozz Program PWSCF v.4.1a starts ... Today is 10Jul2009 at 18:20:53 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 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 = 2304 Planes per process (smooth): nr3s= 72 npps= 72 ncplanes= 1600 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 90 1725 100451 72 1137 54695 305 7637 bravais-lattice index = 6 lattice parameter (a_0) = 12.0000 a.u. unit-cell volume = 3240.0000 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 12 kinetic-energy cutoff = 25.0000 Ry charge density cutoff = 150.0000 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)= 1.875000 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 1.875000 ) 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 0.533333 ) 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 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 Al 3.00 26.98000 Al( 1.00) H 1.00 1.00000 H ( 1.00) 4 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Al tau( 2) = ( 0.0000000 0.0000000 0.3750000 ) 3 Al tau( 3) = ( -0.0277987 0.0000000 0.7553751 ) 4 H tau( 4) = ( 0.1926901 0.0000000 0.9375000 ) 5 Al tau( 5) = ( -0.0277987 0.0000000 1.1196248 ) 6 Al tau( 6) = ( 0.0000000 0.0000000 1.5000000 ) number of k points= 1 gaussian broad. (Ry)= 0.0100 ngauss = 1 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.1333333), wk = 2.0000000 G cutoff = 547.1344 ( 100451 G-vectors) FFT grid: ( 48, 48, 90) G cutoff = 364.7563 ( 54695 G-vectors) smooth grid: ( 40, 40, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.25 Mb ( 6846, 12) NL pseudopotentials 2.09 Mb ( 6846, 20) Each V/rho on FFT grid 3.16 Mb ( 207360) Each G-vector array 0.77 Mb ( 100451) G-vector shells 0.04 Mb ( 5266) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.01 Mb ( 6846, 48) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.00 Mb ( 20, 12) Arrays for rho mixing 25.31 Mb ( 207360, 8) Initial potential from superposition of free atoms Check: negative starting charge= -0.005986 starting charge 15.98969, renormalised to 16.00000 negative rho (up, down): 0.599E-02 0.000E+00 Starting wfc are 46 atomic wfcs total cpu time spent up to now is 0.90 secs per-process dynamical memory: 45.6 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 0.153E-03 0.000E+00 total cpu time spent up to now is 1.67 secs total energy = -21.20066495 Ry Harris-Foulkes estimate = -21.39621647 Ry estimated scf accuracy < 0.36164440 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 3.0 negative rho (up, down): 0.419E-06 0.000E+00 total cpu time spent up to now is 2.40 secs total energy = -21.04759552 Ry Harris-Foulkes estimate = -21.51194365 Ry estimated scf accuracy < 1.40895503 Ry iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 3.0 total cpu time spent up to now is 3.15 secs total energy = -21.24041953 Ry Harris-Foulkes estimate = -21.37949022 Ry estimated scf accuracy < 0.62827261 Ry iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 3.0 total cpu time spent up to now is 3.81 secs total energy = -21.30235989 Ry Harris-Foulkes estimate = -21.30856092 Ry estimated scf accuracy < 0.02992244 Ry iteration # 5 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-04, avg # of iterations = 2.0 total cpu time spent up to now is 4.45 secs total energy = -21.30531831 Ry Harris-Foulkes estimate = -21.30585042 Ry estimated scf accuracy < 0.00147208 Ry iteration # 6 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.20E-06, avg # of iterations = 3.0 total cpu time spent up to now is 5.28 secs total energy = -21.30588737 Ry Harris-Foulkes estimate = -21.30604751 Ry estimated scf accuracy < 0.00077676 Ry iteration # 7 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.85E-06, avg # of iterations = 1.0 total cpu time spent up to now is 5.93 secs total energy = -21.30590854 Ry Harris-Foulkes estimate = -21.30593570 Ry estimated scf accuracy < 0.00008263 Ry iteration # 8 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.16E-07, avg # of iterations = 3.0 total cpu time spent up to now is 6.67 secs total energy = -21.30592870 Ry Harris-Foulkes estimate = -21.30592983 Ry estimated scf accuracy < 0.00000488 Ry iteration # 9 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-08, avg # of iterations = 2.0 total cpu time spent up to now is 7.40 secs total energy = -21.30592947 Ry Harris-Foulkes estimate = -21.30592960 Ry estimated scf accuracy < 0.00000040 Ry iteration # 10 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-09, avg # of iterations = 2.0 total cpu time spent up to now is 8.12 secs total energy = -21.30592954 Ry Harris-Foulkes estimate = -21.30592954 Ry estimated scf accuracy < 0.00000005 Ry iteration # 11 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-10, avg # of iterations = 1.0 total cpu time spent up to now is 8.66 secs End of self-consistent calculation k = 0.2500 0.2500 0.1333 ( 6846 PWs) bands (ev): -9.3636 -8.1890 -7.2741 -5.8756 -4.4611 -3.3635 -2.5303 -2.1739 -2.0384 -1.3342 -1.0647 -0.6816 the Fermi energy is -2.1061 ev ! total energy = -21.30592954 Ry Harris-Foulkes estimate = -21.30592954 Ry estimated scf accuracy < 2.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -14.23085693 Ry hartree contribution = 8.88208106 Ry xc contribution = -7.58921816 Ry ewald contribution = -8.36571904 Ry smearing contrib. (-TS) = -0.00221648 Ry convergence has been achieved in 11 iterations Writing output data file alh.save PWSCF : 8.74s CPU time, 9.10s wall time init_run : 0.88s CPU electrons : 7.75s CPU Called by init_run: wfcinit : 0.51s CPU potinit : 0.16s CPU Called by electrons: c_bands : 4.04s CPU ( 11 calls, 0.367 s avg) sum_band : 1.61s CPU ( 11 calls, 0.146 s avg) v_of_rho : 0.69s CPU ( 12 calls, 0.057 s avg) mix_rho : 0.79s CPU ( 11 calls, 0.071 s avg) Called by c_bands: init_us_2 : 0.09s CPU ( 23 calls, 0.004 s avg) cegterg : 3.95s CPU ( 11 calls, 0.359 s avg) Called by *egterg: h_psi : 3.86s CPU ( 37 calls, 0.104 s avg) g_psi : 0.08s CPU ( 25 calls, 0.003 s avg) cdiaghg : 0.02s CPU ( 36 calls, 0.001 s avg) Called by h_psi: add_vuspsi : 0.09s CPU ( 37 calls, 0.003 s avg) General routines calbec : 0.11s CPU ( 37 calls, 0.003 s avg) cft3s : 4.92s CPU ( 982 calls, 0.005 s avg) interpolate : 0.69s CPU ( 23 calls, 0.030 s avg) davcio : 0.00s CPU ( 11 calls, 0.000 s avg) Parallel routines PWCOND/examples/example01/reference/trans.alwireh0000644000077300007730000000060412341371504022414 0ustar giannozzgiannozz# E-Ef, T 3.000000 6.956757 2.700000 6.672396 2.500000 4.999845 1.600000 4.841801 1.000000 4.434929 0.900000 2.842299 0.100000 2.402435 -0.100000 1.911552 -0.250000 0.000000 -1.150000 0.000000 -1.450000 0.289728 -1.900000 0.000066 -3.000000 0.847581 -4.000000 1.036380 -5.000000 1.011714 -6.000000 0.734890 -6.200000 0.473509 -6.450000 0.000000 PWCOND/examples/example01/reference/al.scf.out0000644000077300007730000002116712341371504021616 0ustar giannozzgiannozz Program PWSCF v.4.1a starts ... Today is 10Jul2009 at 18:20:19 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 Found symmetry operation: I + ( -0.5000 -0.5000 -0.5000) This is a supercell, fractional translation are disabled Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 225 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 137 1675 20 137 1675 45 343 bravais-lattice index = 6 lattice parameter (a_0) = 5.3000 a.u. unit-cell volume = 210.5121 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 6.00 number of Kohn-Sham states= 7 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)= 5.300000 celldm(2)= 0.000000 celldm(3)= 1.414000 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 1.414000 ) 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 0.707214 ) 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) 16 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Al tau( 2) = ( 0.5000000 0.5000000 0.7070000 ) number of k points= 6 gaussian broad. (Ry)= 0.0100 ngauss = 1 cart. coord. in units 2pi/a_0 k( 1) = ( 0.1250000 0.1250000 0.0884017), wk = 0.2500000 k( 2) = ( 0.1250000 0.1250000 0.2652051), wk = 0.2500000 k( 3) = ( 0.1250000 0.3750000 0.0884017), wk = 0.5000000 k( 4) = ( 0.1250000 0.3750000 0.2652051), wk = 0.5000000 k( 5) = ( 0.3750000 0.3750000 0.0884017), wk = 0.2500000 k( 6) = ( 0.3750000 0.3750000 0.2652051), wk = 0.2500000 G cutoff = 42.6917 ( 1675 G-vectors) FFT grid: ( 15, 15, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 212, 7) NL pseudopotentials 0.03 Mb ( 212, 8) Each V/rho on FFT grid 0.07 Mb ( 4500) Each G-vector array 0.01 Mb ( 1675) G-vector shells 0.00 Mb ( 155) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.09 Mb ( 212, 28) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.00 Mb ( 8, 7) Arrays for rho mixing 0.55 Mb ( 4500, 8) Initial potential from superposition of free atoms starting charge 5.99589, renormalised to 6.00000 Starting wfc are 18 atomic wfcs total cpu time spent up to now is 0.08 secs per-process dynamical memory: 5.1 Mb Self-consistent Calculation iteration # 1 ecut= 15.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.94E-04, avg # of iterations = 1.2 total cpu time spent up to now is 0.15 secs total energy = -8.38841003 Ry Harris-Foulkes estimate = -8.39002170 Ry estimated scf accuracy < 0.01168532 Ry iteration # 2 ecut= 15.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-04, avg # of iterations = 1.0 total cpu time spent up to now is 0.18 secs total energy = -8.38842002 Ry Harris-Foulkes estimate = -8.38847961 Ry estimated scf accuracy < 0.00092427 Ry iteration # 3 ecut= 15.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-05, avg # of iterations = 1.0 total cpu time spent up to now is 0.21 secs total energy = -8.38842760 Ry Harris-Foulkes estimate = -8.38842749 Ry estimated scf accuracy < 0.00000064 Ry iteration # 4 ecut= 15.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-08, avg # of iterations = 2.8 total cpu time spent up to now is 0.25 secs End of self-consistent calculation k = 0.1250 0.1250 0.0884 ( 212 PWs) bands (ev): -2.4412 4.3725 8.9470 10.1958 11.9331 16.5480 17.5958 k = 0.1250 0.1250 0.2652 ( 203 PWs) bands (ev): -1.2629 1.0463 11.2585 12.7731 13.3803 14.4066 14.8822 k = 0.1250 0.3750 0.0884 ( 208 PWs) bands (ev): -0.1040 4.3944 6.5704 10.8409 11.1543 13.3453 15.2691 k = 0.1250 0.3750 0.2652 ( 208 PWs) bands (ev): 1.0432 3.2952 5.5204 7.6930 14.2651 16.2584 16.3294 k = 0.3750 0.3750 0.0884 ( 210 PWs) bands (ev): 2.1738 5.9962 7.3269 8.7901 11.0636 12.3127 13.2976 k = 0.3750 0.3750 0.2652 ( 206 PWs) bands (ev): 3.2925 5.4833 7.0424 8.5964 9.1427 10.6693 12.3630 the Fermi energy is 8.4838 ev ! total energy = -8.38842784 Ry Harris-Foulkes estimate = -8.38842784 Ry estimated scf accuracy < 8.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 5.87413732 Ry hartree contribution = 0.01967350 Ry xc contribution = -3.27124826 Ry ewald contribution = -11.01107640 Ry smearing contrib. (-TS) = 0.00008601 Ry convergence has been achieved in 4 iterations Writing output data file al.save PWSCF : 0.31s CPU time, 0.34s wall time init_run : 0.05s CPU electrons : 0.18s CPU Called by init_run: wfcinit : 0.03s CPU potinit : 0.00s CPU Called by electrons: c_bands : 0.14s CPU ( 5 calls, 0.028 s avg) sum_band : 0.03s CPU ( 5 calls, 0.006 s avg) v_of_rho : 0.01s 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 : 0.00s CPU ( 66 calls, 0.000 s avg) cegterg : 0.13s CPU ( 30 calls, 0.004 s avg) Called by *egterg: h_psi : 0.14s CPU ( 84 calls, 0.002 s avg) g_psi : 0.00s CPU ( 48 calls, 0.000 s avg) cdiaghg : 0.01s CPU ( 72 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.00s CPU ( 84 calls, 0.000 s avg) General routines calbec : 0.00s CPU ( 84 calls, 0.000 s avg) cft3s : 0.14s CPU ( 1376 calls, 0.000 s avg) davcio : 0.00s CPU ( 96 calls, 0.000 s avg) Parallel routines PWCOND/examples/example01/reference/bands.al.re0000644000077300007730000000741312341371504021727 0ustar giannozzgiannozz# Re(k), E-Ef # k-point 1 -0.2434 10.0000 0.2434 10.0000 -0.2434 10.0000 0.2434 10.0000 -0.2590 10.0000 0.2590 10.0000 0.3024 10.0000 -0.3024 10.0000 -0.4304 10.0000 0.4304 10.0000 0.2037 9.6000 -0.2037 9.6000 -0.2786 9.6000 0.2786 9.6000 -0.2786 9.6000 0.2786 9.6000 -0.2907 9.6000 0.2907 9.6000 -0.4460 9.6000 0.4460 9.6000 -0.3155 9.2000 0.3155 9.2000 -0.3155 9.2000 0.3155 9.2000 -0.3234 9.2000 0.3234 9.2000 -0.4617 9.2000 0.4617 9.2000 -0.3544 8.8000 0.3544 8.8000 -0.3544 8.8000 0.3544 8.8000 -0.3574 8.8000 0.3574 8.8000 -0.4775 8.8000 0.4775 8.8000 -0.3929 8.4000 0.3929 8.4000 -0.3958 8.4000 0.3958 8.4000 -0.3958 8.4000 0.3958 8.4000 -0.4935 8.4000 0.4935 8.4000 -0.4304 8.0000 0.4304 8.0000 -0.4403 8.0000 0.4403 8.0000 -0.4403 8.0000 0.4403 8.0000 0.4904 8.0000 -0.4904 8.0000 -0.4703 7.6000 0.4703 7.6000 0.4741 7.6000 -0.4741 7.6000 -0.4887 7.6000 0.4887 7.6000 -0.4887 7.6000 0.4887 7.6000 0.4577 7.2000 -0.4577 7.2000 0.4578 7.2000 -0.4578 7.2000 0.4578 7.2000 -0.4578 7.2000 0.4868 7.2000 -0.4868 7.2000 0.3970 6.8000 -0.3970 6.8000 0.3970 6.8000 -0.3970 6.8000 0.4398 6.8000 -0.4398 6.8000 0.4412 6.8000 -0.4412 6.8000 0.3249 6.4000 -0.3249 6.4000 0.3249 6.4000 -0.3249 6.4000 0.3874 6.4000 -0.3874 6.4000 0.4245 6.4000 -0.4245 6.4000 0.2311 6.0000 -0.2311 6.0000 0.2311 6.0000 -0.2311 6.0000 0.3270 6.0000 -0.3270 6.0000 0.4076 6.0000 -0.4076 6.0000 0.0338 5.6000 -0.0338 5.6000 0.0338 5.6000 -0.0338 5.6000 0.2526 5.6000 -0.2526 5.6000 0.3906 5.6000 -0.3906 5.6000 0.1442 5.2000 -0.1442 5.2000 0.3733 5.2000 -0.3733 5.2000 0.3559 4.8000 -0.3559 4.8000 0.3383 4.4000 -0.3383 4.4000 0.3205 4.0000 -0.3205 4.0000 0.3024 3.6000 -0.3024 3.6000 0.2841 3.2000 -0.2841 3.2000 0.2656 2.8000 -0.2656 2.8000 0.2469 2.4000 -0.2469 2.4000 0.2278 2.0000 -0.2278 2.0000 0.2085 1.6000 -0.2085 1.6000 0.1889 1.2000 -0.1889 1.2000 0.1688 0.8000 -0.1688 0.8000 0.1484 0.4000 -0.1484 0.4000 0.1275 0.0000 -0.1275 0.0000 0.1060 -0.4000 -0.1060 -0.4000 0.0836 -0.8000 -0.0836 -0.8000 0.0596 -1.2000 -0.0596 -1.2000 0.0313 -1.6000 -0.0313 -1.6000 -0.0159 -3.2000 0.0159 -3.2000 -0.0526 -3.6000 0.0526 -3.6000 -0.0806 -4.0000 0.0806 -4.0000 -0.1074 -4.4000 0.1074 -4.4000 -0.1342 -4.8000 0.1342 -4.8000 -0.1612 -5.2000 0.1612 -5.2000 -0.1888 -5.6000 0.1888 -5.6000 -0.2171 -6.0000 0.2171 -6.0000 -0.2462 -6.4000 0.2462 -6.4000 -0.2763 -6.8000 0.2763 -6.8000 -0.3075 -7.2000 0.3075 -7.2000 -0.3400 -7.6000 0.3400 -7.6000 -0.3740 -8.0000 0.3740 -8.0000 -0.4098 -8.4000 0.4098 -8.4000 -0.4477 -8.8000 0.4477 -8.8000 -0.4883 -9.2000 0.4883 -9.2000 0.4678 -9.6000 -0.4678 -9.6000 0.4196 -10.0000 -0.4196 -10.0000 0.3653 -10.4000 -0.3653 -10.4000 0.3017 -10.8000 -0.3017 -10.8000 0.2207 -11.2000 -0.2207 -11.2000 0.0814 -11.6000 -0.0814 -11.6000 PWCOND/examples/example01/run_example0000755000077300007730000002124312341371504020221 0ustar giannozzgiannozz#!/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 pwcond.x to calculate the" $ECHO "complex bands and the transmission coefficient of an open quantum" $ECHO "system." # set the needed environment variables . ../../../environment_variables # required executables and pseudopotentials BIN_LIST="pw.x pwcond.x" PSEUDO_LIST="H.pz-vbc.UPF Al.pz-vbc.UPF Ni.pz-nd-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 $PARA_POSTFIX" PWCOND_COMMAND="$PARA_PREFIX $BIN_DIR/pwcond.x $PARA_POSTFIX" $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO " running pwcond.x as: $PWCOND_COMMAND" $ECHO # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/pwscf* $ECHO " done" # self-consistent calculation for Al bulk along the 001 direction cat > al.scf.in << EOF &control calculation='scf' restart_mode='from_scratch', pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' prefix='al' / &system ibrav = 6, celldm(1) =5.3, celldm(3) =1.414, nat= 2, ntyp= 1, ecutwfc = 15.0, occupations='smearing', smearing='methfessel-paxton', degauss=0.01 / &electrons conv_thr = 1.0e-8 mixing_beta = 0.7 / ATOMIC_SPECIES Al 26.98 Al.pz-vbc.UPF ATOMIC_POSITIONS Al 0. 0. 0.0 Al 0.5 0.5 0.707 K_POINTS (automatic) 4 4 4 1 1 1 EOF $ECHO " running the scf calculation for Al...\c" $PW_COMMAND < al.scf.in > al.scf.out check_failure $? $ECHO " done" # complex bands of Al along the 001 direction K_perp=0 cat > al.cond.in << EOF &inputcond outdir='$TMP_DIR/' prefixl='al' band_file ='bands.al' ikind=0 energy0=10.d0 denergy=-0.4d0 ewind=1.d0 epsproj=1.d-3 delgep = 1.d-12 cutplot = 3.d0 / 1 0.0 0.0 1.0 60 EOF $ECHO " running pwcond.x to calculate the complex bands of Al...\c" $PWCOND_COMMAND < al.cond.in > al.cond.out check_failure $? $ECHO " done" # self-consistent calculation for Al monatomic wire cat > alwire.scf.in << EOF &control calculation='scf' restart_mode='from_scratch', pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' prefix='alw' / &system ibrav = 6, celldm(1) =12.0, celldm(3) =0.375, nat= 1, ntyp= 1, nspin = 1, ecutwfc = 15.0, occupations='smearing', smearing='methfessel-paxton', degauss=0.01 / &electrons conv_thr = 1.0e-8 mixing_beta = 0.7 / ATOMIC_SPECIES Al 26.98 Al.pz-vbc.UPF ATOMIC_POSITIONS Al 0.0 0.0 0.000 K_POINTS (automatic) 1 1 15 0 0 0 EOF $ECHO " running the scf calculation for Al monatomic wire...\c" $PW_COMMAND < alwire.scf.in > alwire.scf.out check_failure $? $ECHO " done" # complex bands of the Al monatomic wire cat > alwire.cond.in << EOF &inputcond outdir='$TMP_DIR/' prefixl='alw' band_file='bands.alwire' ikind=0 energy0=7.0d0 denergy=-0.2d0 ewind=1.d0 epsproj=1.d-3 nz1=3 cutplot = 1.d0 / 1 0. 0. 1.0 71 EOF $ECHO " running pwcond.x to calculate the complex bands of Al wire...\c" $PWCOND_COMMAND < alwire.cond.in > alwire.cond.out check_failure $? $ECHO " done" # self-consistent calculation for bulk Ni cat > ni.scf.in << EOF &control calculation='scf' restart_mode='from_scratch', pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' prefix='ni' / &system ibrav = 6, celldm(1) =4.57, celldm(3) =1.414, nat= 2, ntyp= 1, nspin = 2, starting_magnetization(1)=0.7, ecutwfc = 25.0, ecutrho = 250.0 occupations='smearing', smearing='methfessel-paxton', degauss=0.01 / &electrons conv_thr = 1.0e-8 mixing_beta = 0.7 / ATOMIC_SPECIES Ni 58.69 Ni.pz-nd-rrkjus.UPF ATOMIC_POSITIONS Ni 0. 0. 0. Ni 0.5 0.5 0.707 K_POINTS (automatic) 4 4 3 1 1 1 EOF $ECHO " running the scf calculation for Ni bulk...\c" $PW_COMMAND < ni.scf.in > ni.scf.out check_failure $? $ECHO " done" # complex bands of Ni cat > ni.cond.in << EOF &inputcond outdir='$TMP_DIR/' prefixl='ni' band_file = 'bands.ni_down' ikind=0 iofspin = 2 energy0=1.d0 denergy=-0.2d0 ewind=3.d0 epsproj=1.d-4 nz1=3 / 1 0.0 0.0 1.0 30 EOF $ECHO " running pwcond.x to calculate the complex bands of Ni...\c" $PWCOND_COMMAND < ni.cond.in > ni.cond.out check_failure $? $ECHO " done" # self-consistent calculation for Al monatomic wire cat > alwire1.scf.in << EOF &control calculation='scf' restart_mode='from_scratch', pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' prefix='alw' / &system ibrav = 6, celldm(1) =12.0, celldm(3) =0.375, nat= 1, ntyp= 1, nspin = 1, ecutwfc = 25.0, ecutrho = 150.0 occupations='smearing', smearing='methfessel-paxton', degauss=0.01 / &electrons conv_thr = 1.0e-8 mixing_beta = 0.7 / ATOMIC_SPECIES Al 26.98 Al.pz-vbc.UPF ATOMIC_POSITIONS Al 0.0 0.0 0.000 K_POINTS (automatic) 2 2 24 1 1 1 EOF $ECHO " running the scf calculation for Al monatomic wire...\c" $PW_COMMAND < alwire1.scf.in > alwire1.scf.out check_failure $? $ECHO " done" # self-consistent calculation for Al-H-Al system cat > AlwireH.scf.in << EOF &control calculation='scf', restart_mode='from_scratch', pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/', prefix='alh' / &system ibrav = 6, celldm(1) =12.0, celldm(3) =1.875, nat= 6, ntyp= 2, ecutwfc = 25.0, ecutrho = 150.0 occupations='smearing', smearing='methfessel-paxton', degauss=0.01 / &electrons conv_thr = 1.0e-8 mixing_beta = 0.7 / ATOMIC_SPECIES Al 26.98 Al.pz-vbc.UPF H 1.0 H.pz-vbc.UPF ATOMIC_POSITIONS Al 0.00000000 0.00000000 0.0000 Al 0.00000000 0.00000000 0.375 Al -0.02779870 0.00000000 .75537515 H 0.19269012 0.00000000 .93750000 Al -0.02779870 0.00000000 1.11962485 Al 0.00000000 0.00000000 1.5 K_POINTS (automatic) 2 2 2 1 1 1 EOF $ECHO " running the scf calculation for Al wire with H impurity...\c" $PW_COMMAND < AlwireH.scf.in > AlwireH.scf.out check_failure $? $ECHO " done" # transmission calculation for the perfect Al wire cat > AlwireAl.cond.in << EOF &inputcond outdir='$TMP_DIR/', prefixl='alw', prefixs='alw', tran_file='trans.alwire', ikind=1, energy0=2.95d0, denergy=-0.1d0, ewind=1.d0, epsproj=1.d-3, nz1 = 1 / 1 0.0 0.0 1.0 100 EOF $ECHO " running pwcond.x to calculate transmission of a perfect Al wire ...\c" $PWCOND_COMMAND < AlwireAl.cond.in > AlwireAl.cond.out check_failure $? $ECHO " done" # transmission calculation for the Al-C-Al cat > AlwireH.cond.in << EOF &inputcond outdir='$TMP_DIR/', prefixl='alw', prefixs='alh', tran_file='trans.alwireh', ikind = 1, energy0=3.d0, denergy=0.d0, ewind=1.d0, epsproj=1.d-3, nz1 = 1, / 1 0.0 0.0 1.0 18 3.0 2.7 2.5 1.6 1.0 0.9 0.1 -0.1 -0.25 -1.15 -1.45 -1.9 -3.0 -4.0 -5.0 -6.0 -6.2 -6.45 EOF $ECHO " running pwcond.x to calculate transmission of an Al wire with H...\c" $PWCOND_COMMAND < AlwireH.cond.in > AlwireH.cond.out check_failure $? $ECHO " done" $ECHO $ECHO "$EXAMPLE_DIR: done"