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Merge branch 'develop' into gpu-develop

This commit is contained in:
Pietro Bonfa 2020-06-23 23:39:19 +02:00
parent 84906d6c12 87cc10ac81
commit 4ad10deccf
109 changed files with 26526 additions and 2951 deletions
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7
Doc/release-notes
View File

@ -40,8 +40,13 @@ Fixed in dev branch:
using that piece of information (fixed by Alberto Otero de la Roza)
* PPACF wasn't working with the "lfock" option: wavefunctions were no longer
read from file because read_file had been replaced by read_file_new
* Wrong phonons could result in some cases from an incompatibility between
the FFT grid and the symmetry (typically occurrence: actual symmetry higher
than the symmetry of the Bravais lattice) - Noticed by Matteo Calandra.
Incompatible changes in dev branch:
* Default value of parameter "diago_david_ndim" changed to 2:
uses less RAM, execution time sometimes shorter, sometimes longer.
* Grouping of inlc values into ranges for different developments.
WARNING: inlc for rVV10 has been changed to inlc=26.
* Conversion from 1D FFT real-space index to 3D positions moved into a
@ -54,7 +59,7 @@ Incompatible changes in dev branch:
'laxlib.fh', descriptors replaced by integer values
* Interpolation table for Q(G) is in a.u. and no longer in 2pi/a units
* Part of pseudopotential-related code moved to new directory upflib/ and
into library libupf.a. Directory upftools/ deleted.
into library libupf.a. Directory upftools/ is obsolescent.
New in 6.5 branch:
* For non-local functionals of the vdW-DF and rVV10 families the kernel is

69
EPW/src/ephwann_shuffle.f90
View File

@ -754,7 +754,7 @@
!
! Re-order the k-point according to weather they are in or out of the fshick
! windows
IF (iterative_bte .AND. mp_mesh_k) THEN
IF ((iterative_bte .OR. ephwrite) .AND. mp_mesh_k) THEN
CALL load_rebal
ENDIF
!
@ -884,9 +884,7 @@
!
totq = 0
!
! Check if we are doing Superconductivity
! If Eliashberg, then do not use fewer q-points within the fsthick window.
IF (ephwrite .OR. wfcelec) THEN
IF (wfcelec) THEN
!
totq = nqf
ALLOCATE(selecq(nqf), STAT = ierr)
@ -895,7 +893,7 @@
selecq(iq) = iq
ENDDO
!
ELSE ! ephwrite
ELSE ! wfcelec
! Check if the file has been pre-computed
IF (mpime == ionode_id) THEN
INQUIRE(FILE = 'selecq.fmt', EXIST = exst)
@ -923,7 +921,7 @@
WRITE(stdout, '(5x,a,i8,a)')'We only need to compute ', totq, ' q-points'
WRITE(stdout, '(5x,a)')' '
!
ENDIF ! ephwrite
ENDIF ! wfcelec
!
! -----------------------------------------------------------------------
! Possible restart during step 1)
@ -1059,16 +1057,16 @@
! We just do one loop to get interpolated eigenenergies.
IF(scatread) iq_restart = totq - 1
!
! Restart in IBTE case
IF (iterative_bte) THEN
! Restart in IBTE and Superconductivity cases
IF (iterative_bte .OR. ephwrite) THEN
IF (mpime == ionode_id) THEN
INQUIRE(FILE = 'restart_ibte.fmt', EXIST = exst)
INQUIRE(FILE = 'restart.fmt', EXIST = exst)
ENDIF
CALL mp_bcast(exst, ionode_id, world_comm)
!
IF (exst) THEN
IF (mpime == ionode_id) THEN
OPEN(UNIT = iunrestart, FILE = 'restart_ibte.fmt', STATUS = 'old', IOSTAT = ios)
OPEN(UNIT = iunrestart, FILE = 'restart.fmt', STATUS = 'old', IOSTAT = ios)
READ(iunrestart, *) iq_restart
READ(iunrestart, *) ind_tot
READ(iunrestart, *) ind_totcb
@ -1080,29 +1078,33 @@
READ(iunrestart, *) lrepmatw5_restart(ipool)
ENDDO
CLOSE(iunrestart)
!
OPEN(UNIT = iuntau, FORM = 'unformatted', FILE = 'inv_tau_tmp', STATUS = 'old')
READ(iuntau) inv_tau_all
CLOSE(iuntau)
!
OPEN(UNIT = iuntaucb, FORM = 'unformatted', FILE = 'inv_taucb_tmp', STATUS = 'old')
READ(iuntaucb) inv_tau_allcb
CLOSE(iuntaucb)
ENDIF
CALL mp_bcast(iq_restart, ionode_id, world_comm)
CALL mp_bcast(npool_tmp, ionode_id, world_comm)
CALL mp_bcast(lrepmatw2_restart, ionode_id, world_comm)
CALL mp_bcast(lrepmatw5_restart, ionode_id, world_comm)
CALL mp_bcast(inv_tau_all, ionode_id, world_comm)
CALL mp_bcast(inv_tau_allcb, ionode_id, world_comm)
IF (npool /= npool_tmp) CALL errore('ephwann_shuffle','Number of cores is different',1)
IF (lower_bnd - 1 >= 1) THEN
inv_tau_all(:, 1:lower_bnd - 1, :) = 0d0
inv_tau_allcb(:, 1:lower_bnd - 1, :) = 0d0
ENDIF
IF (upper_bnd + 1 <= nktotf) THEN
inv_tau_all(:, upper_bnd + 1:nktotf, :) = 0d0
inv_tau_allcb(:, upper_bnd + 1:nktotf, :) = 0d0
!
IF (iterative_bte) THEN
IF (mpime == ionode_id) THEN
OPEN(UNIT = iuntau, FORM = 'unformatted', FILE = 'inv_tau_tmp', STATUS = 'old')
READ(iuntau) inv_tau_all
CLOSE(iuntau)
!
OPEN(UNIT = iuntaucb, FORM = 'unformatted', FILE = 'inv_taucb_tmp', STATUS = 'old')
READ(iuntaucb) inv_tau_allcb
CLOSE(iuntaucb)
ENDIF
CALL mp_bcast(inv_tau_all, ionode_id, world_comm)
CALL mp_bcast(inv_tau_allcb, ionode_id, world_comm)
IF (npool /= npool_tmp) CALL errore('ephwann_shuffle','Number of cores is different',1)
IF (lower_bnd - 1 >= 1) THEN
inv_tau_all(:, 1:lower_bnd - 1, :) = 0d0
inv_tau_allcb(:, 1:lower_bnd - 1, :) = 0d0
ENDIF
IF (upper_bnd + 1 <= nktotf) THEN
inv_tau_all(:, upper_bnd + 1:nktotf, :) = 0d0
inv_tau_allcb(:, upper_bnd + 1:nktotf, :) = 0d0
ENDIF
ENDIF
!
#if defined(__MPI)
@ -1111,6 +1113,8 @@
#endif
IF (ierr /= 0) CALL errore('ephwann_shuffle', 'error in MPI_BCAST', 1)
!
IF(ephwrite .AND. iq_restart > 1) first_cycle = .TRUE.
!
! Now, the iq_restart point has been done, so we need to do the next
iq_restart = iq_restart + 1
WRITE(stdout, '(5x,a,i8,a)')'We restart from ', iq_restart, ' q-points'
@ -1403,12 +1407,13 @@
IF (specfun_ph) CALL spectral_func_ph_q(iqq, iq, totq)
IF (specfun_pl .AND. .NOT. vme) CALL spectral_func_pl_q(iqq, iq, totq, first_cycle)
IF (ephwrite) THEN
IF (iq == 1) THEN
IF (first_cycle .OR. iq == 1) THEN
CALL kmesh_fine
CALL kqmap_fine
CALL count_kpoints
first_cycle = .FALSE.
ENDIF
CALL write_ephmat(iq)
CALL count_kpoints(iq)
CALL write_ephmat(iqq, iq)
ENDIF
!
IF (.NOT. scatread) THEN
@ -1703,7 +1708,7 @@
!
ENDIF ! (iterative_bte .AND. epmatkqread)
!
IF (mp_mesh_k .AND. iterative_bte) THEN
IF ((iterative_bte .OR. ephwrite) .AND. mp_mesh_k) THEN
DEALLOCATE(map_rebal, STAT = ierr)
IF (ierr /= 0) CALL errore('ephwann_shuffle', 'Error deallocating map_rebal', 1)
DEALLOCATE(map_rebal_inv, STAT = ierr)

87
EPW/src/ephwann_shuffle_mem.f90
View File

@ -707,7 +707,7 @@
!
! Re-order the k-point according to weather they are in or out of the fshick
! windows
IF (iterative_bte .AND. mp_mesh_k) THEN
IF ((iterative_bte .OR. ephwrite) .AND. mp_mesh_k) THEN
CALL load_rebal
ENDIF
!
@ -820,18 +820,17 @@
!
totq = 0
!
! Check if we are doing Superconductivity
! If Eliashberg, then do not use fewer q-points within the fsthick window.
IF (ephwrite) THEN
!
totq = nqf
ALLOCATE(selecq(nqf), STAT = ierr)
IF (ierr /= 0) CALL errore('ephwann_shuffle_mem', 'Error allocating selecq', 1)
DO iq = 1, nqf
selecq(iq) = iq
ENDDO
!
ELSE ! ephwrite
! HP: This is implemented for the Superconductivity
!IF (ephwrite) THEN
! !
! totq = nqf
! ALLOCATE(selecq(nqf), STAT = ierr)
! IF (ierr /= 0) CALL errore('ephwann_shuffle_mem', 'Error allocating selecq', 1)
! DO iq = 1, nqf
! selecq(iq) = iq
! ENDDO
! !
!ELSE ! ephwrite
! Check if the file has been pre-computed
IF (mpime == ionode_id) THEN
INQUIRE(FILE = 'selecq.fmt', EXIST = exst)
@ -859,7 +858,7 @@
WRITE(stdout, '(5x,a,i8,a)')'We only need to compute ', totq, ' q-points'
WRITE(stdout, '(5x,a)')' '
!
ENDIF ! ephwrite
!ENDIF ! ephwrite
!
! -----------------------------------------------------------------------
! Possible restart during step 1)
@ -966,16 +965,16 @@
! We just do one loop to get interpolated eigenenergies.
IF(scatread) iq_restart = totq - 1
!
! Restart in IBTE case
IF (iterative_bte) THEN
! Restart in IBTE and Superconductivity cases
IF (iterative_bte .OR. ephwrite) THEN
IF (mpime == ionode_id) THEN
INQUIRE(FILE = 'restart_ibte.fmt', EXIST = exst)
INQUIRE(FILE = 'restart.fmt', EXIST = exst)
ENDIF
CALL mp_bcast(exst, ionode_id, world_comm)
!
IF (exst) THEN
IF (mpime == ionode_id) THEN
OPEN(UNIT = iunrestart, FILE = 'restart_ibte.fmt', STATUS = 'old', IOSTAT = ios)
OPEN(UNIT = iunrestart, FILE = 'restart.fmt', STATUS = 'old', IOSTAT = ios)
READ(iunrestart, *) iq_restart
READ(iunrestart, *) ind_tot
READ(iunrestart, *) ind_totcb
@ -987,29 +986,33 @@
READ(iunrestart, *) lrepmatw5_restart(ipool)
ENDDO
CLOSE(iunrestart)
!
OPEN(UNIT = iuntau, FORM = 'unformatted', FILE = 'inv_tau_tmp', STATUS = 'old')
READ(iuntau) inv_tau_all
CLOSE(iuntau)
!
OPEN(UNIT = iuntaucb, FORM = 'unformatted', FILE = 'inv_taucb_tmp', STATUS = 'old')
READ(iuntaucb) inv_tau_allcb
CLOSE(iuntaucb)
ENDIF
CALL mp_bcast(iq_restart, ionode_id, world_comm)
CALL mp_bcast(npool_tmp, ionode_id, world_comm)
CALL mp_bcast(lrepmatw2_restart, ionode_id, world_comm)
CALL mp_bcast(lrepmatw5_restart, ionode_id, world_comm)
CALL mp_bcast(inv_tau_all, ionode_id, world_comm)
CALL mp_bcast(inv_tau_allcb, ionode_id, world_comm)
IF (npool /= npool_tmp) CALL errore('ephwann_shuffle','Number of cores is different',1)
IF (lower_bnd - 1 >= 1) THEN
inv_tau_all(:, 1:lower_bnd - 1, :) = 0d0
inv_tau_allcb(:, 1:lower_bnd - 1, :) = 0d0
ENDIF
IF (upper_bnd + 1 <= nktotf) THEN
inv_tau_all(:, upper_bnd + 1:nktotf, :) = 0d0
inv_tau_allcb(:, upper_bnd + 1:nktotf, :) = 0d0
!
IF (iterative_bte) THEN
IF (mpime == ionode_id) THEN
OPEN(UNIT = iuntau, FORM = 'unformatted', FILE = 'inv_tau_tmp', STATUS = 'old')
READ(iuntau) inv_tau_all
CLOSE(iuntau)
!
OPEN(UNIT = iuntaucb, FORM = 'unformatted', FILE = 'inv_taucb_tmp', STATUS = 'old')
READ(iuntaucb) inv_tau_allcb
CLOSE(iuntaucb)
ENDIF
CALL mp_bcast(inv_tau_all, ionode_id, world_comm)
CALL mp_bcast(inv_tau_allcb, ionode_id, world_comm)
IF (npool /= npool_tmp) CALL errore('ephwann_shuffle','Number of cores is different',1)
IF (lower_bnd - 1 >= 1) THEN
inv_tau_all(:, 1:lower_bnd - 1, :) = 0d0
inv_tau_allcb(:, 1:lower_bnd - 1, :) = 0d0
ENDIF
IF (upper_bnd + 1 <= nktotf) THEN
inv_tau_all(:, upper_bnd + 1:nktotf, :) = 0d0
inv_tau_allcb(:, upper_bnd + 1:nktotf, :) = 0d0
ENDIF
ENDIF
!
#if defined(__MPI)
@ -1018,13 +1021,14 @@
#endif
IF (ierr /= 0) CALL errore('ephwann_shuffle', 'error in MPI_BCAST', 1)
!
IF(ephwrite .AND. iq_restart > 1) first_cycle = .TRUE.
!
! Now, the iq_restart point has been done, so we need to do the next
iq_restart = iq_restart + 1
WRITE(stdout, '(5x,a,i8,a)')'We restart from ', iq_restart, ' q-points'
!
ENDIF ! exst
ENDIF
!
! Adaptative smearing when degauss = 0
adapt_smearing = .FALSE.
IF (ABS(degaussw) < eps16) THEN
@ -1298,12 +1302,13 @@
IF (specfun_ph) CALL spectral_func_ph_q(iqq, iq, totq)
IF (specfun_pl .AND. .NOT. vme) CALL spectral_func_pl_q(iqq, iq, totq, first_cycle)
IF (ephwrite) THEN
IF (iq == 1) THEN
IF (first_cycle .OR. iq == 1) THEN
CALL kmesh_fine
CALL kqmap_fine
CALL count_kpoints
first_cycle = .FALSE.
ENDIF
CALL write_ephmat(iq)
CALL count_kpoints(iq)
CALL write_ephmat(iqq, iq)
ENDIF
!
IF (.NOT. scatread) THEN
@ -1535,7 +1540,7 @@
!
ENDIF ! (iterative_bte .AND. epmatkqread)
!
IF (mp_mesh_k .AND. iterative_bte) THEN
IF ((iterative_bte .OR. ephwrite) .AND. mp_mesh_k) THEN
DEALLOCATE(map_rebal, STAT = ierr)
IF (ierr /= 0) CALL errore('ephwann_shuffle_mem', 'Error deallocating map_rebal', 1)
DEALLOCATE(map_rebal_inv, STAT = ierr)

65
EPW/src/grid.f90
View File

@ -1289,13 +1289,12 @@
USE mp, ONLY : mp_sum, mp_bcast
USE constants_epw, ONLY : twopi, ci, zero, eps6, ryd2ev, czero
USE epwcom, ONLY : nbndsub, fsthick, use_ws, mp_mesh_k, nkf1, nkf2, &
nkf3, iterative_bte, restart_step, scissor
nkf3, iterative_bte, restart_step, scissor, ephwrite
USE noncollin_module, ONLY : noncolin
USE pwcom, ONLY : ef, nelec
USE cell_base, ONLY : bg
USE symm_base, ONLY : s, t_rev, time_reversal, set_sym_bl, nrot
USE wan2bloch, ONLY : hamwan2bloch
USE io_eliashberg, ONLY : kpmq_map
USE kinds_epw, ONLY : SIK2
USE poolgathering, ONLY : poolgather
!
@ -1450,7 +1449,7 @@
! What we get from this call is bztoibz
CALL kpoint_grid_epw(nrot, time_reversal, .FALSE., s, t_rev, nkf1, nkf2, nkf3, bztoibz, s_bztoibz)
!
IF (iterative_bte) THEN
IF (iterative_bte .OR. ephwrite) THEN
bztoibz_tmp(:) = 0
DO ikbz = 1, nkf1 * nkf2 * nkf3
bztoibz_tmp(ikbz) = map_rebal(bztoibz(ikbz))
@ -1458,7 +1457,6 @@
bztoibz(:) = bztoibz_tmp(:)
ENDIF
!
!
ENDIF ! mp_mesh_k
!
! Apply a scissor shift to CBM if required by user
@ -1969,6 +1967,65 @@
!-----------------------------------------------------------------------
!
!-----------------------------------------------------------------------
SUBROUTINE kpmq_map(xk, xq, sign1, nkq)
!-----------------------------------------------------------------------
!!
!! this routine finds the index of k+q or k-q point on the fine k-mesh
!!
USE kinds, ONLY : DP
USE epwcom, ONLY : nkf1, nkf2, nkf3
USE constants_epw, ONLY : eps5
USE mp, ONLY : mp_bcast, mp_barrier
USE kfold, ONLY : backtoBZ
!
IMPLICIT NONE
!
INTEGER, INTENT(in) :: sign1
!! +1 for searching k+q, -1 for k-q
INTEGER, INTENT(out) :: nkq
!! the index of k+sign*q
!
REAL(KIND = DP), INTENT(in) :: xk(3)
!! coordinates of k points
REAL(KIND = DP), INTENT(in) :: xq(3)
!! coordinates of q points
!
! Local variables
LOGICAL :: in_the_list
!! Check if k point is in the list
!
REAL(KIND = DP) :: xx, yy, zz
!! Temporary variables
REAL(KIND = DP) :: xxk(3)
!! k + (sign1) * q
!
xxk(:) = xk(:) + DBLE(sign1) * xq(:)
xx = xxk(1) * nkf1
yy = xxk(2) * nkf2
zz = xxk(3) * nkf3
in_the_list = ABS(xx - NINT(xx)) <= eps5 .AND. &
ABS(yy - NINT(yy)) <= eps5 .AND. &
ABS(zz - NINT(zz)) <= eps5
IF (.NOT. in_the_list) CALL errore('kpmq_map', 'k+q does not fall on k-grid', 1)
!
! find the index of this k+q or k-q in the k-grid
! make sure xx, yy, zz are in the 1st BZ
!
CALL backtoBZ(xx, yy, zz, nkf1, nkf2, nkf3)
!
! since k- and q- meshes are commensurate, nkq can be easily found
!
nkq = NINT(xx) * nkf2 * nkf3 + NINT(yy) * nkf3 + NINT(zz) + 1
!
! Now nkq represents the index of k+sign*q on the fine k-grid.
!
RETURN
!
!-----------------------------------------------------------------------
END SUBROUTINE kpmq_map
!-----------------------------------------------------------------------
!
!-----------------------------------------------------------------------
SUBROUTINE k_avg(F_out, vkk_all, nb_sp, xkf_sp)
!-----------------------------------------------------------------------
!!

22
EPW/src/indabs.f90
View File

@ -230,7 +230,7 @@
wgkq = wgauss(-ekq * inv_eptemp0, -99)
!
IF (ekq - ekk - wq(nmodes) - omegamax > 6.0 * degaussw) CYCLE
IF (ekq - ekk + wq(nmodes) - omegamin < 6.0 * degaussw) CYCLE
IF (ekq - ekk + wq(nmodes) - omegamin < - 6.0 * degaussw) CYCLE
!
DO imode = 1, nmodes
!
@ -249,13 +249,13 @@
! The energy of the electron at k+q (relative to Ef)
ekmq = etf(ibndmin - 1 + mbnd, ikq) - ef0
!
s1a(:) = s1a(:) + epf(mbnd, jbnd,imode) * 0.5 * vkk(:, ibnd, mbnd) / &
s1a(:) = s1a(:) + epf(mbnd, jbnd,imode) * vkk(:, ibnd, mbnd) / &
(ekmk - ekq + wq(imode) + ci * eta(m))
s1e(:) = s1e(:) + epf(mbnd, jbnd,imode) * 0.5 * vkk(:, ibnd, mbnd) / &
s1e(:) = s1e(:) + epf(mbnd, jbnd,imode) * vkk(:, ibnd, mbnd) / &
(ekmk - ekq - wq(imode) + ci * eta(m))
s2a(:) = s2a(:) + epf(ibnd, mbnd,imode) * 0.5 * vkq(:, mbnd, jbnd) / &
s2a(:) = s2a(:) + epf(ibnd, mbnd,imode) * vkq(:, mbnd, jbnd) / &
(ekmq - ekk - wq(imode)+ ci * eta(m))
s2e(:) = s2e(:) + epf(ibnd, mbnd,imode) * 0.5 * vkq(:, mbnd, jbnd) / &
s2e(:) = s2e(:) + epf(ibnd, mbnd,imode) * vkq(:, mbnd, jbnd) / &
(ekmq - ekk + wq(imode)+ ci * eta(m))
ENDDO
!
@ -386,6 +386,10 @@
!! Rotation matrix, fine mesh, points k
COMPLEX(KIND = DP), INTENT(inout) :: cufkq(nbndsub, nbndsub)
!! the same, for points k+q
COMPLEX(KIND = DP) :: cufkkd(nbndsub,nbndsub)
!! Rotation matrix, shifted mesh, points k
COMPLEX(KIND = DP) :: cufkqd(nbndsub,nbndsub)
!! Rotation matrix, shifted mesh, k+q
COMPLEX(KIND = DP), INTENT(in) :: cfac(nrr_k, dims, dims)
!! Exponential factor
COMPLEX(KIND = DP), INTENT(in) :: cfacq(nrr_k, dims, dims)
@ -438,10 +442,10 @@
cfacqd(:, 1, 1, icounter) = EXP(ci * rdotk2(:)) / ndegen_k(:, 1, 1)
ENDIF
!
CALL hamwan2bloch(nbndsub, nrr_k, cufkk, etfd(:, ikk, icounter), chw, cfacd, dims)
CALL hamwan2bloch(nbndsub, nrr_k, cufkq, etfd(:, ikq, icounter), chw, cfacqd, dims)
CALL hamwan2bloch(nbndsub, nrr_k, cufkk, etfd_ks(:, ikk, icounter), chw_ks, cfacd, dims)
CALL hamwan2bloch(nbndsub, nrr_k, cufkq, etfd_ks(:, ikq, icounter), chw_ks, cfacqd, dims)
CALL hamwan2bloch(nbndsub, nrr_k, cufkkd, etfd(:, ikk, icounter), chw, cfacd, dims)
CALL hamwan2bloch(nbndsub, nrr_k, cufkqd, etfd(:, ikq, icounter), chw, cfacqd, dims)
CALL hamwan2bloch(nbndsub, nrr_k, cufkkd, etfd_ks(:, ikk, icounter), chw_ks, cfacd, dims)
CALL hamwan2bloch(nbndsub, nrr_k, cufkqd, etfd_ks(:, ikq, icounter), chw_ks, cfacqd, dims)
ENDDO ! icounter
! -----------------------------------------------------------------------------------------
CALL vmewan2bloch(nbndsub, nrr_k, irvec_k, cufkk, vmef(:, :, :, ikk), &

728
EPW/src/io_eliashberg.f90
View File

File diff suppressed because it is too large Load Diff

16
EPW/src/io_transport.f90
View File

@ -528,7 +528,7 @@
CALL mp_sum(inv_tau_allcb_MPI, world_comm)
!
IF (my_pool_id == 0) THEN
OPEN(UNIT = iunrestart, FILE = 'restart_ibte.fmt')
OPEN(UNIT = iunrestart, FILE = 'restart.fmt')
WRITE(iunrestart, *) iqq
WRITE(iunrestart, *) ind_tot
WRITE(iunrestart, *) ind_totcb
@ -1256,11 +1256,11 @@
dirnamecb(1) = 'Fepmatkqcb1'
dirnamecb(2) = 'Fsparsecb'
!
INQUIRE(FILE = 'restart_ibte.fmt', EXIST = exst)
INQUIRE(FILE = 'restart.fmt', EXIST = exst)
!
IF (my_pool_id == ionode_id) THEN
IF (exst) THEN
OPEN(UNIT = iunrestart, FILE = 'restart_ibte.fmt', STATUS = 'old')
OPEN(UNIT = iunrestart, FILE = 'restart.fmt', STATUS = 'old')
READ(iunrestart, *)
READ(iunrestart, *)
READ(iunrestart, *)
@ -1278,7 +1278,7 @@
CALL mp_bcast(lrepmatw2_restart, ionode_id, world_comm )
CALL mp_bcast(lrepmatw5_restart, ionode_id, world_comm )
!
! The restart_ibte.fmt exist - we try to restart
! The restart.fmt exist - we try to restart
IF (exst) THEN
! Hole (or metals)
IF ((int_mob .AND. carrier) .OR. ((.NOT. int_mob .AND. carrier) .AND. (ncarrier < 1E5)) &
@ -1296,7 +1296,7 @@
READ(iunepmat, POS=position_byte) dummy_real
ENDIF
ELSE
CALL errore('iter_open', 'A restart_ibte.fmt is present but not the Fepmatkq1 folder', 1)
CALL errore('iter_open', 'A restart.fmt is present but not the Fepmatkq1 folder', 1)
ENDIF
!
filint = './' // ADJUSTL(TRIM(dirname(2))) // '/' // 'sparse' // '_' // TRIM(my_pool_id_ch)
@ -1310,7 +1310,7 @@
READ(iunsparseq, POS = position_byte) dummy_int
ENDIF
ELSE
CALL errore('iter_open', 'A restart_ibte.fmt is present but not the Fsparse folder', 1)
CALL errore('iter_open', 'A restart.fmt is present but not the Fsparse folder', 1)
ENDIF
!
ENDIF ! Hole
@ -1329,7 +1329,7 @@
READ(iunepmatcb, POS = position_byte) dummy_real
ENDIF
ELSE
CALL errore('iter_open', 'A restart_ibte.fmt is present but not the Fepmatkqcb1 folder', 1)
CALL errore('iter_open', 'A restart.fmt is present but not the Fepmatkqcb1 folder', 1)
ENDIF
!
filint = './' // ADJUSTL(TRIM(dirnamecb(2))) // '/' // 'sparsecb' // '_' // TRIM(my_pool_id_ch)
@ -1343,7 +1343,7 @@
READ(iunsparseqcb, POS = position_byte) dummy_int
ENDIF
ELSE
CALL errore('iter_open', 'A restart_ibte.fmt is present but not the Fsparse folder', 1)
CALL errore('iter_open', 'A restart.fmt is present but not the Fsparse folder', 1)
ENDIF
!
ENDIF ! electron

2
EPW/src/make.depend
View File

@ -380,7 +380,6 @@ grid.o : constants_epw.o
grid.o : division.o
grid.o : elph2.o
grid.o : epwcom.o
grid.o : io_eliashberg.o
grid.o : io_var.o
grid.o : kinds_epw.o
grid.o : low_lvl.o
@ -414,6 +413,7 @@ io_eliashberg.o : division.o
io_eliashberg.o : eliashbergcom.o
io_eliashberg.o : elph2.o
io_eliashberg.o : epwcom.o
io_eliashberg.o : grid.o
io_eliashberg.o : io_var.o
io_eliashberg.o : kfold.o
io_eliashberg.o : low_lvl.o

1
EPW/src/supercond_aniso.f90
View File

@ -505,6 +505,7 @@
DO ibnd = 1, nbndfs
IF (ABS(ekfs(ibnd, ik) - ef0) < fsthick) THEN
weight = 0.5d0 * wkfs(ik) * w0g(ibnd, ik) / dosef
nznormi(iw) = nznormi(iw) + weight * naznormi(ibnd, ik, iw)
znormi(iw) = znormi(iw) + weight * aznormi(ibnd, ik, iw)
deltai(iw) = deltai(iw) + weight * adeltai(ibnd, ik, iw)
naznormi(ibnd, ik, iw) = 1.d0 + pi * estemp(itemp) * naznormi(ibnd, ik, iw) / wsi(iw)

4
EPW/src/transport_iter.f90
View File

@ -40,15 +40,13 @@
USE mp, ONLY : mp_barrier, mp_sum, mp_bcast
USE mp_global, ONLY : world_comm
USE symm_base, ONLY : s, t_rev, time_reversal, set_sym_bl, nrot
USE io_eliashberg, ONLY : kpmq_map
USE printing, ONLY : print_mob, print_mob_sym
USE grid, ONLY : k_avg
USE io_transport, ONLY : fin_write, fin_read
USE io_files, ONLY : diropn
USE control_flags, ONLY : iverbosity
USE kinds_epw, ONLY : SIK2
USE wigner, ONLY : backtoWS
USE grid, ONLY : special_points, kpoint_grid_epw
USE grid, ONLY : k_avg, special_points, kpoint_grid_epw, kpmq_map
USE poolgathering, ONLY : poolgather2
!
IMPLICIT NONE

13
HP/src/hp_symdvscf.f90
View File

@ -27,7 +27,7 @@ SUBROUTINE hp_symdvscf (dvtosym)
complex(DP) :: dvtosym (dfftp%nr1x, dfftp%nr2x, dfftp%nr3x, nspin_mag)
! the potential to be symmetrized
integer :: ftau(3,48)
integer :: ftau(3,48), s_scaled(3,3,48)
integer :: is, ri, rj, rk, i, j, k, ipol, isym, irot
! counters
real(DP) :: gf(3), gf2, n(3)
@ -49,9 +49,8 @@ SUBROUTINE hp_symdvscf (dvtosym)
n(2) = tpi / DBLE(dfftp%nr2)
n(3) = tpi / DBLE(dfftp%nr3)
!
ftau(1,1:nsymq) = NINT ( ft(1,1:nsymq)*dfftp%nr1 )
ftau(2,1:nsymq) = NINT ( ft(2,1:nsymq)*dfftp%nr2 )
ftau(3,1:nsymq) = NINT ( ft(3,1:nsymq)*dfftp%nr3 )
CALL scale_sym_ops( nsymq, s, ft, dfftp%nr1, dfftp%nr2, dfftp%nr3, &
s_scaled, ftau )
!
! Symmetrize with -q if present (Sq = -q + G)
!
@ -77,7 +76,8 @@ SUBROUTINE hp_symdvscf (dvtosym)
!
! Rotation and fractional translation: S^-1 * r - ftau
!
CALL ruotaijk (s(1,1,irotmq),ftau(1,irotmq),i,j,k,dfftp%nr1,dfftp%nr2,dfftp%nr3,ri,rj,rk)
CALL rotate_grid_point( s_scaled(1,1,irotmq), ftau(1,irotmq),&
i,j,k,dfftp%nr1,dfftp%nr2,dfftp%nr3,ri,rj,rk)
!
aux2 = (0.d0, 0.d0)
aux2 = aux2 + dvtosym(ri,rj,rk,is) * phase(1)
@ -145,7 +145,8 @@ SUBROUTINE hp_symdvscf (dvtosym)
!
! Rotation and fractional translation: S^-1 * r - ftau
!
CALL ruotaijk (s(1,1,irot),ftau(1,irot),i,j,k,dfftp%nr1,dfftp%nr2,dfftp%nr3,ri,rj,rk)
CALL rotate_grid_point( s_scaled(1,1,irot), ftau(1,irot),&
i,j,k,dfftp%nr1,dfftp%nr2,dfftp%nr3,ri,rj,rk)
!
! Calculate drho(S^-1 * r - ftau) * exp(iG*(r-tau_pert))
!

13
Modules/latgen.f90
View File

@ -48,10 +48,7 @@ SUBROUTINE latgen_lib(ibrav,celldm,a1,a2,a3,omega, ierr, errormsg)
INTEGER :: i,j,k,l,iperm,ir
real(DP) :: term, cbya, s, term1, term2, singam, sen
!
! pre-set everything to zero, in case we quit because of error
a1=0._dp
a2=0._dp
a3=0._dp
! pre-set to zero, in case we quit because of error
Omega = 0._dp
ierr = 0
errormsg = ''
@ -501,7 +498,6 @@ FUNCTION at2ibrav (a1, a2, a3) RESULT (ibrav)
REAL(dp) :: v1, v2, v3, cosab, cosac, cosbc
!
INTEGER :: ibrav
ibrav =0
!
v1 = sqrt( dot_product( a1,a1 ) )
v2 = sqrt( dot_product( a2,a2 ) )
@ -510,6 +506,9 @@ FUNCTION at2ibrav (a1, a2, a3) RESULT (ibrav)
cosac = dot_product(a1,a3)/v1/v3
cosab = dot_product(a1,a2)/v1/v2
!
! Assume triclinic if nothing suitable found
!
ibrav = 14
IF ( eqq(v1,v2) .and. eqq(v1,v3) ) THEN
! Case: a=b=c
IF (eqq(cosab,cosac) .and. eqq(cosab,cosbc)) THEN
@ -570,7 +569,7 @@ FUNCTION at2ibrav (a1, a2, a3) RESULT (ibrav)
ELSEIF ( eqq(a1(1),-a2(1)) .and. eqq(a1(2),a2(2))) THEN
ibrav = 9
ENDIF
ELSE
ELSEIF ( eqq(cosac,-cosbc) ) THEN
! bco (unique axis b)
ibrav =-13
ENDIF
@ -798,7 +797,7 @@ SUBROUTINE latgen(ibrav,celldm,a1,a2,a3,omega)
real(DP), INTENT(inout) :: a1(3), a2(3), a3(3)
real(DP), INTENT(out) :: omega
!
character(len=32) :: errormsg
character(len=54) :: errormsg
integer :: ierr
CALL latgen_lib(ibrav,celldm,a1,a2,a3,omega, ierr, errormsg)

16
Modules/read_namelists.f90
View File

@ -397,7 +397,7 @@ MODULE read_namelists_module
diago_thr_init = 0.0_DP
diago_cg_maxiter = 20
diago_ppcg_maxiter = 20
diago_david_ndim = 4
diago_david_ndim = 2
diago_full_acc = .FALSE.
!
sic = 'none'
@ -1932,13 +1932,23 @@ MODULE read_namelists_module
!
ios = 0
IF ( ionode ) THEN
IF ( ( TRIM( calculation ) /= 'scf' .AND. &
TRIM( calculation ) /= 'nscf' .AND. &
IF ( ( TRIM( calculation ) /= 'nscf' .AND. &
TRIM( calculation ) /= 'bands' ) .OR. &
( TRIM( prog_ ) == 'PW+iPi' ) ) THEN
READ( unit_loc, ions, iostat = ios )
END IF
!
! SCF might (optionally) have &ions :: ion_positions = 'from_file'
!
IF ( (ios /= 0) .AND. TRIM( calculation ) == 'scf' ) THEN
! presumably, not found: rewind the file pointer to the location
! of the previous present section, in this case electrons
REWIND( unit_loc )
READ( unit_loc, electrons, iostat = ios )
END IF
!
END IF
!
CALL check_namelist_read(ios, unit_loc, "ions")
!
CALL ions_bcast( )

1
Modules/read_pseudo.f90
View File

@ -51,6 +51,7 @@ SUBROUTINE readpp ( input_dft, printout, ecutwfc_pp, ecutrho_pp )
USE wrappers, ONLY: md5_from_file, f_remove
USE read_upf_v1_module, ONLY: read_upf_v1
USE upf_module, ONLY: read_upf_new
!USE read_upf_new_module, ONLY: read_upf_new
USE upf_auxtools, ONLY: upf_get_pp_format, upf_check_atwfc_norm
USE emend_upf_module, ONLY: make_emended_upf_copy
USE upf_to_internal, ONLY: add_upf_grid, set_upf_q

2
PHonon/FD/Makefile
View File

@ -11,7 +11,7 @@ FDOBJS = \
stop_pp.o
QEMODS = ../../Modules/libqemod.a ../../FFTXlib/libqefft.a \
QEMODS = ../../Modules/libqemod.a ../../FFTXlib/libqefft.a ../../upflib/libupf.a \
../../KS_Solvers/libks_solvers.a \
../../LAXlib/libqela.a ../../GScratch/libgscratch.a ../../UtilXlib/libutil.a ../../dft-d3/libdftd3qe.a
PWOBJS = ../../PW/src/libpw.a

6
PHonon/FD/fd.f90
View File

@ -34,7 +34,7 @@ program fd
CHARACTER(LEN=256), EXTERNAL :: trimcheck
character(len=200) :: pp_file
logical :: uspp_spsi, ascii, single_file, raw, disp_only
logical :: needwf=.false.
INTEGER :: i, ipol, apol, na, nt
! counter on the celldm elements
! counter on polarizations
@ -102,8 +102,8 @@ program fd
CALL mp_bcast( tmp_dir, ionode_id, world_comm )
CALL mp_bcast( prefix, ionode_id, world_comm )
!reading the xml file - WILL CRASH, input variable needed
call read_file_new ( )
!reading the xml file
call read_file_new ( needwf )
if (ionode) then
write(6,*) '**************************************************'

24
PHonon/FD/fd_ef.f90
View File

@ -24,7 +24,7 @@ program fd_raman
CHARACTER(LEN=256), EXTERNAL :: trimcheck
character(len=200) :: pp_file
logical :: uspp_spsi, ascii, single_file, raw, disp_only
logical :: needwf=.false.
INTEGER :: apol, na, nt
integer :: nrx1,nrx2,nrx3,nr1,nr2,nr3,nb,nax,natx,inn
real(kind=dp) :: r1(3),r2(3),r3(3),rr(3,3)
@ -80,8 +80,8 @@ program fd_raman
endif
if (filemodes .eq. ' ') lalpha=.false.
!reading the xml file - WILL CRASH, input variable needed
call read_file_new ( )
!reading the xml file
call read_file_new ( needwf )
if (ionode) then
write(6,*) '**************************************************'
@ -225,10 +225,10 @@ program fd_raman
do ii=1,3
do k=1,3
if (lpuma) then
dechi(ii,ii,k,i)=(-1.0*Fd(1,ii,k,i)+16.0*Fd(2,ii,k,i)-30.0*F0(i,k)+16.0*Fd(3,ii,k,i) &
dechi(ii,ii,k,i)=(-1.0*Fd(1,ii,k,i)+16.0*Fd(2,ii,k,i)-30.0*F0(k,i)+16.0*Fd(3,ii,k,i) &
-1.0*Fd(4,ii,k,i))/(12.*de**2)
else
dechi(ii,ii,k,i)=(Fd(1,ii,k,i)-2*F0(i,k)+Fd(2,ii,k,i))/(de**2)
dechi(ii,ii,k,i)=(Fd(1,ii,k,i)-2*F0(k,i)+Fd(2,ii,k,i))/(de**2)
end if
end do
end do
@ -244,17 +244,17 @@ program fd_raman
do i=1,nat
do k=1,3
if (lpuma) then
dechi(1,2,k,i) = (-1.0*Fij(1,1,k,i)+16.0*Fij(2,1,k,i)-30.0*F0(i,k)+16.0*Fij(3,1,k,i) &
dechi(1,2,k,i) = (-1.0*Fij(1,1,k,i)+16.0*Fij(2,1,k,i)-30.0*F0(k,i)+16.0*Fij(3,1,k,i) &
-1.0*Fij(4,1,k,i))/(12.0*de**2)
dechi(1,2,k,i) = 0.5*dechi(1,2,k,i)-0.5*dechi(1,1,k,i)-0.5*dechi(2,2,k,i)
dechi(2,1,k,i) = dechi(1,2,k,i)
dechi(1,3,k,i) = (-1.0*Fij(1,2,k,i)+16.0*Fij(2,2,k,i)-30.0*F0(i,k)+16.0*Fij(3,2,k,i) &
dechi(1,3,k,i) = (-1.0*Fij(1,2,k,i)+16.0*Fij(2,2,k,i)-30.0*F0(k,i)+16.0*Fij(3,2,k,i) &
-1.0*Fij(4,2,k,i))/(12.0*de**2)
dechi(1,3,k,i) = 0.5*dechi(1,3,k,i)-0.5*dechi(1,1,k,i)-0.5*dechi(3,3,k,i)
dechi(3,1,k,i) = dechi(1,3,k,i)
dechi(2,3,k,i) = (-1.0*Fij(1,3,k,i)+16.0*Fij(2,3,k,i)-30.0*F0(i,k)+ 16.0*Fij(3,3,k,i) &
dechi(2,3,k,i) = (-1.0*Fij(1,3,k,i)+16.0*Fij(2,3,k,i)-30.0*F0(k,i)+ 16.0*Fij(3,3,k,i) &
-1.0*Fij(4,3,k,i))/(12.0*de**2)
dechi(2,3,k,i) = 0.5*dechi(2,3,k,i)-0.5*dechi(2,2,k,i)-0.5*dechi(3,3,k,i)
dechi(3,2,k,i) = dechi(2,3,k,i)
@ -448,7 +448,7 @@ deallocate(F0,dechi,Fd,Fij)
npol=npol_zeu
de=de_zeu*sqrt(2.0d0)
allocate (F0(nat,3))
allocate (F0(3,nat))
allocate (Fij(npol,nat,3,3))
allocate (zeta(3,3,nat))
@ -457,7 +457,7 @@ deallocate(F0,dechi,Fd,Fij)
zeta=0.0d0
do k=1,nat
read(5,*) (F0(k,j),j=1,3)
read(5,*) (F0(j,k),j=1,3)
end do
do p=1,npol
@ -471,10 +471,10 @@ deallocate(F0,dechi,Fd,Fij)
do i=1,3
do j=1,3
if (npol==2) then
zeta(i,j,k)=(Fij(1,k,i,j)-F0(k,j))-(Fij(2,k,i,j)-F0(k,j))
zeta(i,j,k)=(Fij(1,k,i,j)-F0(j,k))-(Fij(2,k,i,j)-F0(j,k))
zeta(i,j,k)=0.5*zeta(i,j,k)/de
else
zeta(i,j,k)=(Fij(1,k,i,j)-F0(k,j))
zeta(i,j,k)=(Fij(1,k,i,j)-F0(j,k))
zeta(i,j,k)=zeta(i,j,k)/de
end if
end do

6
PHonon/FD/fd_ifc.f90
View File

@ -60,7 +60,7 @@ LOGICAL :: atom_in_list
real(kind=dp) :: r1(3),r2(3),r3(3),rr(3,3),bg_0(3,3),at_0(3,3)
REAL(KIND=DP), ALLOCATABLE :: taut(:,:)
INTEGER :: ipol, apol, natdp, ios
logical :: needwf=.false.
INTEGER :: nclass_ref ! The number of classes of the point group
INTEGER :: isym
@ -119,8 +119,8 @@ READ(5,input,IOSTAT=ios)
IF (ios /= 0) CALL errore ('FD_IFC', 'reading input namelist', ABS(ios) )
tmp_dir = trimcheck( outdir )
!reading the xml file - WILL CRASH; input variable needed
call read_file_new ( )
!reading the xml file
call read_file_new (needwf)
if (verbose) then
write(6,*) '**************************************************'

16
PHonon/PH/dfile_star.f90
View File

@ -152,7 +152,7 @@ SUBROUTINE write_dfile_star(descr, source, nsym, xq, u, nq, sxq, isq, s, &
CHARACTER(LEN=256) :: dfile_rot_name
COMPLEX(DP) :: phase_xq
INTEGER :: ipol,iq,index0,nar
INTEGER :: ichosen_sym(48), ftau(3)
INTEGER :: ichosen_sym(48), ftau(3,nsym) , s_scaled(3,3,nsym)
COMPLEX(DP), ALLOCATABLE :: phase_sxq(:)
! fake vars for cartesian "patterns"
TYPE(rotated_pattern_repr) :: rpat
@ -258,12 +258,15 @@ SUBROUTINE write_dfile_star(descr, source, nsym, xq, u, nq, sxq, isq, s, &
!
dfile_at=dfile_rot
!
! Now I rotate the dvscf
CALL scale_sym_ops( nsym, s, ft, dfftp%nr1, dfftp%nr2, dfftp%nr3, &
s_scaled, ftau )
!
! Now I rotate the dvscf
!
ALLOCATE(phase_sxq(nat))
!
CALL allocate_rotated_pattern_repr(rpat, nat, npertx)
!
!
Q_IN_THE_STAR : &
DO iq=1,nq
dfile_rot = (0._dp,0._dp)
@ -279,9 +282,6 @@ SUBROUTINE write_dfile_star(descr, source, nsym, xq, u, nq, sxq, isq, s, &
phase_sxq(k)=1._dp/CMPLX(cos(sxq_tau),sin(sxq_tau))
ENDDO
!
ftau(1) = NINT ( ft(1,isym_inv)*dfftp%nr1 )
ftau(2) = NINT ( ft(2,isym_inv)*dfftp%nr2 )
ftau(3) = NINT ( ft(3,isym_inv)*dfftp%nr3 )
DO is=1,nspin
KLOOP : DO k = 1, dfftp%nr3
JLOOP : DO j = 1, dfftp%nr2
@ -289,8 +289,8 @@ SUBROUTINE write_dfile_star(descr, source, nsym, xq, u, nq, sxq, isq, s, &
!
! Here I rotate r
!
CALL ruotaijk(s(1,1,isym_inv), ftau, i, j, k, &
dfftp%nr1, dfftp%nr2, dfftp%nr3, ri, rj, rk)
CALL rotate_grid_point( s_scaled(1,1,isym_inv), ftau(1,isym_inv),&
i,j,k,dfftp%nr1,dfftp%nr2,dfftp%nr3,ri,rj,rk)
!
n = (i-1) + (j-1)*dfftp%nr1 + (k-1)*dfftp%nr2*dfftp%nr1 + 1
nn = (ri-1) + (rj-1)*dfftp%nr1 + (rk-1)*dfftp%nr2*dfftp%nr1 + 1

14
PHonon/PH/dvscf_q2r.f90
View File

@ -784,8 +784,10 @@ SUBROUTINE read_rotate_dvscf()
!! index of q in the star for a given sym
INTEGER :: lrdrho
!! the length of the deltarho files ( = length of dvscf files)
INTEGER :: ftau(3)
INTEGER :: ftau(3,nsym)
!! fractional translation in fft grid
INTEGER :: s_scaled(3,3,nsym)
!! scaled rotations
REAL(DP) :: xq_tau
!! xq dot tau phase factor
REAL(DP) :: xqtmp(3)
@ -987,6 +989,9 @@ SUBROUTINE read_rotate_dvscf()
!
! take away the phase due to the q-point
!
CALL scale_sym_ops( nsym, s, ft, dfftp%nr1, dfftp%nr2, dfftp%nr3, &
s_scaled, ftau )
!
IF (me_pool == root_pool) THEN
DO iat = 1, nat
!
@ -1018,9 +1023,6 @@ SUBROUTINE read_rotate_dvscf()
IF (me_pool == root_pool) THEN
dvscf_p_rotated = (0.d0, 0.d0)
!
ftau(1) = NINT( ft(1, isym_inv) * dfftp%nr1 )
ftau(2) = NINT( ft(2, isym_inv) * dfftp%nr2 )
ftau(3) = NINT( ft(3, isym_inv) * dfftp%nr3 )
DO is = 1, nspin_mag
KLOOP : DO k = 1, dfftp%nr3
JLOOP : DO j = 1, dfftp%nr2
@ -1028,8 +1030,8 @@ SUBROUTINE read_rotate_dvscf()
!
! Here I rotate r
!
CALL ruotaijk(s(1,1,isym_inv), ftau, i, j, k, &
dfftp%nr1, dfftp%nr2, dfftp%nr3, ri, rj, rk)
CALL rotate_grid_point(s_scaled(1,1,isym_inv),ftau(1,isym_inv),&
i, j, k, dfftp%nr1, dfftp%nr2, dfftp%nr3, ri, rj, rk)
!
n = (i-1) + (j-1)*dfftp%nr1 + (k-1)*dfftp%nr2*dfftp%nr1 + 1
nn = (ri-1) + (rj-1)*dfftp%nr1 + (rk-1)*dfftp%nr2*dfftp%nr1 + 1

2
PHonon/PH/io_dyn_mat_old.f90
View File

@ -66,7 +66,7 @@ end subroutine write_dyn_on_file
WRITE (iudyn, '("Dynamical matrix file")')
WRITE (iudyn, '(a)') title
WRITE (iudyn, '(i3,i5,i3,6f11.7)') ntyp, nat, ibrav, celldm
WRITE (iudyn, '(i3,i5,i4,6f12.7)') ntyp, nat, ibrav, celldm
IF (ibrav==0) THEN
WRITE (iudyn,'("Basis vectors")')
WRITE (iudyn,'(2x,3f15.9)') ((at(i,j),i=1,3),j=1,3)

16
PHonon/PH/phq_setup.f90
View File

@ -62,7 +62,7 @@ subroutine phq_setup
USE gvect, ONLY : ngm
USE gvecs, ONLY : doublegrid
USE symm_base, ONLY : nrot, nsym, s, irt, t_rev, time_reversal, &
sr, invs, inverse_s, d1, d2, d3
sr, invs, inverse_s, d1, d2, d3, check_grid_sym
USE uspp_param, ONLY : upf
USE uspp, ONLY : nlcc_any, deeq_nc, okvan
USE spin_orb, ONLY : domag
@ -193,19 +193,19 @@ subroutine phq_setup
!
call setup_dgc()
!
! 4) Computes the inverse of each matrix of the crystal symmetry group
!
call inverse_s()
!
! 5) Computes the number of occupied bands for each k point
! 4) Computes the number of occupied bands for each k point
!
call setup_nbnd_occ()
!
! 6) Computes alpha_pv
! 5) Computes alpha_pv
!
call setup_alpha_pv()
!
! 7) set all the variables needed to use the pattern representation
! 6) Set all symmetries and variables needed to use the pattern representation
!
call inverse_s()
IF ( .NOT. check_grid_sym (dfftp%nr1,dfftp%nr2,dfftp%nr3) ) &
CALL errore('phq_setup','FFT grid incompatible with symmetry',1)
!
magnetic_sym = noncolin .AND. domag
time_reversal = .NOT. noinv .AND. .NOT. magnetic_sym

17
PHonon/PH/sym_dmag.f90
View File

@ -36,7 +36,7 @@ subroutine sym_dmag (nper, irr, dmagtosym)
complex(DP) :: dmagtosym (dfftp%nr1x, dfftp%nr2x, dfftp%nr3x, nspin_mag, nper)
! the magnetization to symmetrize (only 2:4 components)
integer :: ftau(3,48)
integer :: ftau(3,nsymq), s_scaled(3,3,nsymq)
integer :: is, ri, rj, rk, i, j, k, ipert, jpert, ipol, isym, &
irot, kpol
! counter on spin polarizations
@ -75,9 +75,9 @@ subroutine sym_dmag (nper, irr, dmagtosym)
in2 = tpi / DBLE (dfftp%nr2)
in3 = tpi / DBLE (dfftp%nr3)
ftau(1,1:nsymq) = NINT ( ft(1,1:nsymq)*dfftp%nr1 )
ftau(2,1:nsymq) = NINT ( ft(2,1:nsymq)*dfftp%nr2 )
ftau(3,1:nsymq) = NINT ( ft(3,1:nsymq)*dfftp%nr3 )
CALL scale_sym_ops( nsymq, s, ft, dfftp%nr1, dfftp%nr2, dfftp%nr3, &
s_scaled, ftau )
if (minus_q) then
g1 (1) = 0.d0
g2 (1) = 0.d0
@ -94,9 +94,8 @@ subroutine sym_dmag (nper, irr, dmagtosym)
do k = 1, dfftp%nr3
do j = 1, dfftp%nr2
do i = 1, dfftp%nr1
CALL ruotaijk (s(1,1,irotmq), ftau(1,irotmq), i, j, k, &
dfftp%nr1, dfftp%nr2, dfftp%nr3, ri, rj, rk)
CALL rotate_grid_point(s_scaled(1,1,irotmq), ftau(1,irotmq), &
i, j, k, dfftp%nr1, dfftp%nr2, dfftp%nr3, ri, rj, rk)
do ipert = 1, nper
aux2 = (0.d0, 0.d0)
do jpert = 1, nper
@ -167,8 +166,8 @@ subroutine sym_dmag (nper, irr, dmagtosym)
do i = 1, dfftp%nr1
do isym = 1, nsymq
irot = isym
CALL ruotaijk (s(1,1,irot), ftau(1,irot), i, j, k, &
dfftp%nr1, dfftp%nr2, dfftp%nr3, ri, rj, rk)
CALL rotate_grid_point(s_scaled(1,1,irot), ftau(1,irot), &
i, j, k, dfftp%nr1, dfftp%nr2, dfftp%nr3, ri, rj, rk)
dmags=(0.d0,0.d0)
do ipert = 1, nper
do jpert = 1, nper

13
PHonon/PH/sym_dmage.f90
View File

@ -26,7 +26,7 @@ subroutine sym_dmage (dvsym)
complex(DP) :: dmags(3,3), mag(3), magrot(3)
! the potential to symmetrize
! auxiliary quantity
integer :: ftau(3,48)
integer :: ftau(3,nsym), s_scaled(3,3,nsym)
integer :: is, ri, rj, rk, i, j, k, irot, ipol, jpol, kpol
! counter on spin polarization
! the rotated points
@ -51,17 +51,16 @@ subroutine sym_dmage (dvsym)
!
! symmmetrize
!
ftau(1,1:nsym) = NINT ( ft(1,1:nsym)*dfftp%nr1 )
ftau(2,1:nsym) = NINT ( ft(2,1:nsym)*dfftp%nr2 )
ftau(3,1:nsym) = NINT ( ft(3,1:nsym)*dfftp%nr3 )
CALL scale_sym_ops( nsym, s, ft, dfftp%nr1, dfftp%nr2, dfftp%nr3, &
s_scaled, ftau )
do k = 1, dfftp%nr3
do j = 1, dfftp%nr2
do i = 1, dfftp%nr1
do irot = 1, nsym
call ruotaijk (s(1,1,irot), ftau(1,irot), i, j, k, &
dfftp%nr1, dfftp%nr2, dfftp%nr3, ri, rj, rk)
call rotate_grid_point (s_scaled(1,1,irot), ftau(1,irot), &
i, j, k, dfftp%nr1, dfftp%nr2, dfftp%nr3, ri, rj, rk)
!
! ruotaijk find the rotated of i,j,k with the inverse of S
! rotate_grid_point finds the rotated of i,j,k with S^-1
!
dmags=(0.d0,0.d0)
do ipol = 1, 3

18
PHonon/PH/symdvscf.f90
View File

@ -31,7 +31,7 @@ subroutine symdvscf (nper, irr, dvtosym)
integer :: nper, irr
! the number of perturbations
! the representation under conside
integer :: ftau(3,48)
integer :: ftau(3,nsymq), s_scaled(3,3,nsymq)
complex(DP) :: dvtosym (dfftp%nr1x, dfftp%nr2x, dfftp%nr3x, nspin_mag, nper)
! the potential to be symmetrized
@ -59,9 +59,10 @@ subroutine symdvscf (nper, irr, dvtosym)
n(1) = tpi / DBLE (dfftp%nr1)
n(2) = tpi / DBLE (dfftp%nr2)
n(3) = tpi / DBLE (dfftp%nr3)
ftau(1,1:nsymq) = NINT ( ft(1,1:nsymq)*dfftp%nr1 )
ftau(2,1:nsymq) = NINT ( ft(2,1:nsymq)*dfftp%nr2 )
ftau(3,1:nsymq) = NINT ( ft(3,1:nsymq)*dfftp%nr3 )
CALL scale_sym_ops( nsymq, s, ft, dfftp%nr1, dfftp%nr2, dfftp%nr3, &
s_scaled, ftau )
if (minus_q) then
gf(:) = gimq (1) * at (1, :) * n(:) + &
gimq (2) * at (2, :) * n(:) + &
@ -72,9 +73,8 @@ subroutine symdvscf (nper, irr, dvtosym)
do k = 1, dfftp%nr3
do j = 1, dfftp%nr2
do i = 1, dfftp%nr1
CALL ruotaijk (s(1,1,irotmq), ftau(1,irotmq), i, j, k, &
dfftp%nr1, dfftp%nr2, dfftp%nr3, ri, rj, rk)
CALL rotate_grid_point(s_scaled(1,1,irotmq), ftau(1,irotmq), &
i, j, k, dfftp%nr1, dfftp%nr2, dfftp%nr3, ri, rj, rk)
do ipert = 1, nper
aux2 = (0.d0, 0.d0)
do jpert = 1, nper
@ -115,8 +115,8 @@ subroutine symdvscf (nper, irr, dvtosym)
do i = 1, dfftp%nr1
do isym = 1, nsymq
irot = isym
CALL ruotaijk (s(1,1,irot), ftau(1,irot), i, j, k, &
dfftp%nr1, dfftp%nr2, dfftp%nr3, ri, rj, rk)
CALL rotate_grid_point(s_scaled(1,1,irot), ftau(1,irot), &
i, j, k, dfftp%nr1, dfftp%nr2, dfftp%nr3, ri, rj, rk)
add_dvsym(:) = (0.d0, 0.d0)
do ipert = 1, nper
do jpert = 1, nper

14
PHonon/PH/syme.f90
View File

@ -28,7 +28,7 @@ subroutine syme (dvsym)
! the potential to symmetrize
! auxiliary quantity
integer :: ftau(3,48)
integer :: ftau(3,nsym), s_scaled(3,3,nsym)
integer :: is, ri, rj, rk, i, j, k, irot, ipol, jpol
! counter on spin polarization
! the rotated points
@ -42,6 +42,8 @@ subroutine syme (dvsym)
end do
end do
if (nsym == 1) return
CALL scale_sym_ops( nsym, s, ft, dfftp%nr1, dfftp%nr2, dfftp%nr3, &
s_scaled, ftau )
allocate (aux(dfftp%nr1x , dfftp%nr2x , dfftp%nr3x , 3))
do is = 1, nspin_lsda
do ipol = 1, 3
@ -51,18 +53,12 @@ subroutine syme (dvsym)
!
! symmmetrize
!
ftau(1,1:nsym) = NINT ( ft(1,1:nsym)*dfftp%nr1 )
ftau(2,1:nsym) = NINT ( ft(2,1:nsym)*dfftp%nr2 )
ftau(3,1:nsym) = NINT ( ft(3,1:nsym)*dfftp%nr3 )
do k = 1, dfftp%nr3
do j = 1, dfftp%nr2
do i = 1, dfftp%nr1
do irot = 1, nsym
call ruotaijk (s(1,1,irot), ftau(1,irot), i, j, k, &
dfftp%nr1, dfftp%nr2, dfftp%nr3, ri, rj, rk)
!
! ruotaijk find the rotated of i,j,k with the inverse of S
!
CALL rotate_grid_point(s_scaled(1,1,irot), ftau(1,irot), &
i, j, k, dfftp%nr1, dfftp%nr2, dfftp%nr3, ri, rj, rk)
do ipol = 1, 3
do jpol = 1, 3
dvsym(i,j,k,is,ipol) = dvsym(i,j,k,is,ipol) + &

13
PHonon/PH/syme2.f90
View File

@ -26,7 +26,7 @@ subroutine syme2 (dvsym)
complex(DP), allocatable :: aux (:,:,:,:)
! the function to symmetrize
! auxiliary space
integer :: ftau(3,48)
integer :: ftau(3,nsym), s_scaled(3,3,nsym)
integer :: ix, jx, kx, ri, rj, rk, irot, ip, jp, lp, mp
! define a real-space point on the grid
! the rotated points
@ -44,17 +44,14 @@ subroutine syme2 (dvsym)
!
! symmmetrize
!
ftau(1,1:nsym) = NINT ( ft(1,1:nsym)*dfftp%nr1 )
ftau(2,1:nsym) = NINT ( ft(2,1:nsym)*dfftp%nr2 )
ftau(3,1:nsym) = NINT ( ft(3,1:nsym)*dfftp%nr3 )
CALL scale_sym_ops( nsym, s, ft, dfftp%nr1, dfftp%nr2, dfftp%nr3, &
s_scaled, ftau )
do kx = 1, dfftp%nr3
do jx = 1, dfftp%nr2
do ix = 1, dfftp%nr1
do irot = 1, nsym
call ruotaijk(s (1, 1, irot), ftau (1, irot), ix, jx, kx, &
dfftp%nr1, dfftp%nr2, dfftp%nr3, ri, rj, rk)
!
! ruotaijk finds the rotated of ix,jx,kx with the inverse of S
CALL rotate_grid_point(s_scaled(1,1,irot), ftau(1,irot), &
ix, jx, kx, dfftp%nr1, dfftp%nr2, dfftp%nr3, ri, rj, rk)
!
do ip = 1, 3
do jp = 1, ip

4
PP/src/partialdos.f90
View File

@ -464,9 +464,9 @@ SUBROUTINE partialdos_nc (Emin, Emax, DeltaE, kresolveddos, filpdos)
WRITE (4,'("#")', advance="NO")
ENDIF
IF (nspin0 == 1) THEN
WRITE (4,'(" E(eV) ldos(E) ")', advance="NO")
WRITE (4,'(" E (eV) ldos(E) ")', advance="NO")
ELSE
WRITE (4,'(" E(eV) ldosup(E) ldosdw(E)")', advance="NO")
WRITE (4,'(" E (eV) ldosup(E) ldosdw(E)")', advance="NO")
ENDIF
IF (lspinorb) THEN
ind = 0

50
PP/src/pw2wannier90.f90
View File

@ -1224,28 +1224,40 @@ SUBROUTINE pw2wan_set_symm (nsym, sr, tvec)
ispresent(1:nsym) = .false.
DO isym = 1, nsym
IF ( mod(s_in(2, 1, isym) * nr1, nr2) /= 0 .or. &
mod(s_in(3, 1, isym) * nr1, nr3) /= 0 .or. &
mod(s_in(1, 2, isym) * nr2, nr1) /= 0 .or. &
mod(s_in(3, 2, isym) * nr2, nr3) /= 0 .or. &
mod(s_in(1, 3, isym) * nr3, nr1) /= 0 .or. &
mod(s_in(2, 3, isym) * nr3, nr2) /= 0 ) THEN
CALL errore ('pw2waninit',' smooth grid is not compatible with &
! scale sym.ops. with FFT dimensions, check consistency
! FIXME: what happens with fractional translations?
IF ( mod(s_in(2, 1, isym) * nr1, nr2) /= 0 .or. &
mod(s_in(3, 1, isym) * nr1, nr3) /= 0 .or. &
mod(s_in(1, 2, isym) * nr2, nr1) /= 0 .or. &
mod(s_in(3, 2, isym) * nr2, nr3) /= 0 .or. &
mod(s_in(1, 3, isym) * nr3, nr1) /= 0 .or. &
mod(s_in(2, 3, isym) * nr3, nr2) /= 0 ) THEN
CALL errore ('pw2waninit',' smooth grid is not compatible with &
& symmetry: change cutoff',isym)
ENDIF
DO ir=1, nxxs
rir(ir,isym) = ir
ENDDO
DO k = 1, nr3
DO j = 1, nr2
DO i = 1, nr1
CALL ruotaijk (s_in(:,:,isym), (/0,0,0/), i,j,k, nr1,nr2,nr3, ri,rj,rk)
!
ir = i + ( j-1)*nr1x + ( k-1)*nr1x*nr2x
rir(ir,isym) = ri + (rj-1)*nr1x + (rk-1)*nr1x*nr2x
ENDDO
ENDIF
s_in (2,1,isym) = s_in (2,1,isym) * nr1 / nr2
s_in (3,1,isym) = s_in (3,1,isym) * nr1 / nr3
s_in (1,2,isym) = s_in (1,2,isym) * nr2 / nr1
s_in (2,2,isym) = s_in (2,2,isym)
s_in (3,2,isym) = s_in (3,2,isym) * nr2 / nr3
s_in (1,3,isym) = s_in (1,3,isym) * nr3 / nr1
s_in (2,3,isym) = s_in (2,3,isym) * nr3 / nr2
s_in (3,3,isym) = s_in (3,3,isym)
DO ir=1, nxxs
rir(ir,isym) = ir
ENDDO
DO k = 1, nr3
DO j = 1, nr2
DO i = 1, nr1
CALL rotate_grid_point (s_in(:,:,isym), (/0,0,0/), i,j,k, &
nr1,nr2,nr3, ri,rj,rk)
!
ir = i + ( j-1)*nr1x + ( k-1)*nr1x*nr2x
rir(ir,isym) = ri + (rj-1)*nr1x + (rk-1)*nr1x*nr2x
ENDDO
ENDDO
ENDDO
ENDDO
DEALLOCATE(s_in, ft_in)
END SUBROUTINE pw2wan_set_symm

42
PP/src/sym_band.f90
View File

@ -368,7 +368,7 @@ SUBROUTINE find_band_sym (ik,evc,et,nsym,s,ft,gk,invs,rap_et,times,ngroup,&
iclass, &
shift, &
na, i, j, ig, dimen, nrxx, npw
INTEGER :: ftau(3)
INTEGER :: s_scaled(3,3,nsym), ftau(3,nsym)
REAL(DP), ALLOCATABLE :: w1(:)
COMPLEX(DP), ALLOCATABLE :: evcr(:,:), trace(:,:), psic(:,:)
@ -404,6 +404,10 @@ SUBROUTINE find_band_sym (ik,evc,et,nsym,s,ft,gk,invs,rap_et,times,ngroup,&
CALL invfft ('Rho', psic(:,ibnd), dfftp)
ENDDO
!
! scale sym.ops. and fractional translations with FFT grids
!
CALL scale_sym_ops (nsym, s, ft, dfftp%nr1, dfftp%nr2, dfftp%nr3, s_scaled, ftau)
!
! Find the character of one symmetry operation per class
!
DO iclass=1,nclass
@ -417,11 +421,8 @@ SUBROUTINE find_band_sym (ik,evc,et,nsym,s,ft,gk,invs,rap_et,times,ngroup,&
IF (irot==1) THEN
evcr=evc
ELSE
ftau(1) = NINT(ft(1,invs(irot))*dfftp%nr1)
ftau(2) = NINT(ft(2,invs(irot))*dfftp%nr2)
ftau(3) = NINT(ft(3,invs(irot))*dfftp%nr3)
CALL rotate_all_psi(ik,psic,evcr,s(1,1,invs(irot)), &
ftau,gk(1,invs(irot)))
CALL rotate_all_psi(ik, psic, evcr, s_scaled(1,1,invs(irot)), &
ftau(1,invs(irot)), gk(1,invs(irot)))
ENDIF
!
! and apply S if necessary
@ -592,7 +593,7 @@ SUBROUTINE rotate_all_psi(ik,psic,evcr,s,ftau,gk)
DO k = 1, nr3
DO j = 1, nr2
DO i = 1, nr1
CALL ruotaijk (s, ftau, i, j, k, nr1, nr2, nr3, ri, rj, rk )
CALL rotate_grid_point (s, ftau, i, j, k, nr1, nr2, nr3, ri, rj, rk )
ir=i+(j-1)*nr1x+(k-1)*nr1x*nr2x
rir=ri+(rj-1)*nr1x+(rk-1)*nr1x*nr2x
arg=tpi*( (gk(1)*(i-1))/dble(nr1)+(gk(2)*(j-1))/dble(nr2)+ &
@ -606,7 +607,7 @@ SUBROUTINE rotate_all_psi(ik,psic,evcr,s,ftau,gk)
DO k = 1, nr3
DO j = 1, nr2
DO i = 1, nr1
CALL ruotaijk (s, ftau, i, j, k, nr1, nr2, nr3, ri, rj, rk )
CALL rotate_grid_point (s, ftau, i, j, k, nr1, nr2, nr3, ri, rj, rk )
ir=i+(j-1)*nr1x+(k-1)*nr1x*nr2x
rir=ri+(rj-1)*nr1x+(rk-1)*nr1x*nr2x
psir_collect(ir)=psic_collect(rir, ibnd)
@ -635,7 +636,7 @@ SUBROUTINE rotate_all_psi(ik,psic,evcr,s,ftau,gk)
DO k = 1, nr3
DO j = 1, nr2
DO i = 1, nr1
CALL ruotaijk (s, ftau, i, j, k, nr1, nr2, nr3, ri, rj, rk )
CALL rotate_grid_point (s, ftau, i, j, k, nr1, nr2, nr3, ri, rj, rk )
ir=i+(j-1)*nr1x+(k-1)*nr1x*nr2x
rir=ri+(rj-1)*nr1x+(rk-1)*nr1x*nr2x
arg=tpi*( (gk(1)*(i-1))/dble(nr1)+(gk(2)*(j-1))/dble(nr2)+ &
@ -649,7 +650,7 @@ SUBROUTINE rotate_all_psi(ik,psic,evcr,s,ftau,gk)
DO k = 1, nr3
DO j = 1, nr2
DO i = 1, nr1
CALL ruotaijk (s, ftau, i, j, k, nr1, nr2, nr3, ri, rj, rk )
CALL rotate_grid_point (s, ftau, i, j, k, nr1, nr2, nr3, ri, rj, rk )
ir=i+(j-1)*nr1x+(k-1)*nr1x*nr2x
rir=ri+(rj-1)*nr1x+(rk-1)*nr1x*nr2x
psir(ir)=psic(rir,ibnd)
@ -723,7 +724,7 @@ SUBROUTINE find_band_sym_so (ik,evc,et,nsym,s,ft,d_spin,gk, &
REAL(DP), PARAMETER :: eps=1.d-5
INTEGER :: ftau(3)
INTEGER :: s_scaled(3,3,nsym), ftau(3,nsym)
INTEGER :: &
ibnd, &
igroup, &
@ -761,6 +762,10 @@ SUBROUTINE find_band_sym_so (ik,evc,et,nsym,s,ft,d_spin,gk, &
ENDIF
ENDDO
istart(ngroup+1)=nbnd+1
!
! scale sym.ops. and fractional translations with FFT grid
!
CALL scale_sym_ops (nsym, s, ft, dfftp%nr1, dfftp%nr2, dfftp%nr3, s_scaled, ftau)
trace=(0.d0,0.d0)
DO iclass=1,nclass
@ -770,11 +775,8 @@ SUBROUTINE find_band_sym_so (ik,evc,et,nsym,s,ft,d_spin,gk, &
! NB: rotate_psi assumes that s is in the small group of k. It does not
! rotate the k point.
!
ftau(1) = NINT(ft(1,invs(irot))*dfftp%nr1)
ftau(2) = NINT(ft(2,invs(irot))*dfftp%nr2)
ftau(3) = NINT(ft(3,invs(irot))*dfftp%nr3)
CALL rotate_all_psi_so(ik,evc,evcr,s(1,1,invs(irot)), &
ftau,d_spin(1,1,irot),has_e(1,iclass),gk(1,invs(irot)))
CALL rotate_all_psi_so(ik, evc, evcr, s_scaled(1,1,invs(irot)), &
ftau(1,invs(irot)),d_spin(1,1,irot),has_e(1,iclass),gk(1,invs(irot)))
!
! and apply S in the US case.
!
@ -967,7 +969,7 @@ SUBROUTINE rotate_all_psi_so(ik,evc_nc,evcr,s,ftau,d_spin,has_e,gk)
DO k = 1, nr3
DO j = 1, nr2
DO i = 1, nr1
CALL ruotaijk (s, ftau, i, j, k, nr1, nr2, nr3, ri, rj, rk )
CALL rotate_grid_point (s, ftau, i, j, k, nr1, nr2, nr3, ri, rj, rk )
ir=i+(j-1)*nr1x+(k-1)*nr1x*nr2x
rir=ri+(rj-1)*nr1x+(rk-1)*nr1x*nr2x
arg=tpi*( (gk(1)*(i-1))/dble(nr1)+(gk(2)*(j-1))/dble(nr2)+ &
@ -981,7 +983,7 @@ SUBROUTINE rotate_all_psi_so(ik,evc_nc,evcr,s,ftau,d_spin,has_e,gk)
DO k = 1, nr3
DO j = 1, nr2
DO i = 1, nr1
CALL ruotaijk (s, ftau, i, j, k, nr1, nr2, nr3, ri, rj, rk )
CALL rotate_grid_point (s, ftau, i, j, k, nr1, nr2, nr3, ri, rj, rk )
ir=i+(j-1)*nr1x+(k-1)*nr1x*nr2x
rir=ri+(rj-1)*nr1x+(rk-1)*nr1x*nr2x
psir_collect(ir)=psic_collect(rir,ibnd)
@ -1006,7 +1008,7 @@ SUBROUTINE rotate_all_psi_so(ik,evc_nc,evcr,s,ftau,d_spin,has_e,gk)
DO k = 1, nr3
DO j = 1, nr2
DO i = 1, nr1
CALL ruotaijk (s, ftau, i, j, k, nr1, nr2, nr3, ri, rj, rk )
CALL rotate_grid_point (s, ftau, i, j, k, nr1, nr2, nr3, ri, rj, rk )
ir=i+(j-1)*nr1x+(k-1)*nr1x*nr2x
rir=ri+(rj-1)*nr1x+(rk-1)*nr1x*nr2x
arg=tpi*( (gk(1)*(i-1))/dble(nr1)+(gk(2)*(j-1))/dble(nr2)+ &
@ -1020,7 +1022,7 @@ SUBROUTINE rotate_all_psi_so(ik,evc_nc,evcr,s,ftau,d_spin,has_e,gk)
DO k = 1, nr3
DO j = 1, nr2
DO i = 1, nr1
CALL ruotaijk (s, ftau, i, j, k, nr1, nr2, nr3, ri, rj, rk )
CALL rotate_grid_point (s, ftau, i, j, k, nr1, nr2, nr3, ri, rj, rk )
ir=i+(j-1)*nr1x+(k-1)*nr1x*nr2x
rir=ri+(rj-1)*nr1x+(rk-1)*nr1x*nr2x
psir(ir)=psic(rir,ibnd)

97
PW/Doc/INPUT_PW.def
View File

@ -599,7 +599,7 @@ input_description -distribution {Quantum Espresso} -package PWscf -program pw.x
v3 = (c*cos(beta), 0, c*sin(beta)),
where beta=angle between axis a and c projected on xz plane
IMPORTANT NOTICE: until QE v.6.4.1, axis for ibrav=-13 had a
different definition: v1(old) = v2(now), v2(old) = -v1(now)
different definition: v1(old) =-v2(now), v2(old) = v1(now)
14 Triclinic celldm(2)= b/a,
celldm(3)= c/a,
@ -2058,7 +2058,7 @@ input_description -distribution {Quantum Espresso} -package PWscf -program pw.x
opt -val 'cg' {
Conjugate-gradient-like band-by-band diagonalization.
Slower than 'david' but uses less memory and is
MUCH slower than 'david' but uses less memory and is
(a little bit) more robust.
}
@ -2094,16 +2094,16 @@ input_description -distribution {Quantum Espresso} -package PWscf -program pw.x
}
var diago_david_ndim -type INTEGER {
default { 4 }
default { 2 }
info {
For Davidson diagonalization: dimension of workspace
(number of wavefunction packets, at least 2 needed).
A larger value may yield a smaller number of iterations in
the algorithm but uses more memory and more CPU time in
subspace diagonalization.
Try @ref diago_david_ndim=2 if you are tight on memory or if
the time spent in subspace diagonalization (cdiaghg/rdiaghg)
is significant compared to the time spent in h_psi
subspace diagonalization (cdiaghg/rdiaghg). You may try
@ref diago_david_ndim=4 if you are not tight on memory
and if the time spent in subspace diagonalization is small
compared to the time spent in h_psi
}
}
@ -2231,9 +2231,41 @@ input_description -distribution {Quantum Espresso} -package PWscf -program pw.x
namelist IONS {
label {
input this namelist only if @ref calculation == 'relax', 'md', 'vc-relax', or 'vc-md'
REQUIRED if @ref calculation == 'relax', 'md', 'vc-relax', or 'vc-md'
OPTIONAL for @ref calculation == 'scf' (only @ref ion_positions is used)
}
var ion_positions -type CHARACTER {
default { 'default' }
options {
info { Available options are: }
opt -val 'default' {
if restarting, use atomic positions read from the
restart file; in all other cases, use atomic
positions from standard input.
}
opt -val 'from_input' {
read atomic positions from standard input, even if restarting.
}
}
}
var ion_velocities -type CHARACTER {
default { 'default' }
info {
initial ionic velocities
'default' : start a new simulation from random thermalized
distribution of velocities if @ref tempw is set,
with zero velocities otherwise; restart from
atomic velocities read from the restart file
'from_input' : start or continue the simulation with atomic
velocities read from standard input - see card
@ref ATOMIC_VELOCITIES
}
}
var ion_dynamics -type CHARACTER {
options {
info {
@ -2291,23 +2323,6 @@ input_description -distribution {Quantum Espresso} -package PWscf -program pw.x
}
}
var ion_positions -type CHARACTER {
default { 'default' }
options {
info { Available options are: }
opt -val 'default' {
if restarting, use atomic positions read from the
restart file; in all other cases, use atomic
positions from standard input.
}
opt -val 'from_input' {
restart the simulation with atomic positions read
from standard input, even if restarting.
}
}
}
var pot_extrapolation -type CHARACTER {
default { 'atomic' }
options {
@ -3201,6 +3216,36 @@ input_description -distribution {Quantum Espresso} -package PWscf -program pw.x
}
}
#
# ATOMIC_VELOCITIES
#
card ATOMIC_VELOCITIES {
flag atomvel_type -use optional {
enum { a.u }
}
label {
Optional card, reads velocities from standard input
}
syntax {
table atomic_velocities {
rows -start 1 -end nat {
col V -type CHARACTER {
info { label of the atom as specified in ATOMIC_SPECIES }
}
colgroup -type REAL {
info { atomic velocities along x y and z direction}
col vx
col vy
col vz
}
}
}
}
}
#
# card ATOMIC_FORCES
#

6
PW/src/c_bands.f90
View File

@ -393,7 +393,7 @@ SUBROUTINE diag_bands( iter, ik, avg_iter )
npwx, npw, nbnd, evc, et(1,ik), btype(1,ik), ethr, notconv, nhpsi )
!
avg_iter = avg_iter + nhpsi/float(nbnd)
write (6,*) ntry, avg_iter, nhpsi
! write (6,*) ntry, avg_iter, nhpsi
!
ENDIF
!
@ -609,8 +609,8 @@ SUBROUTINE diag_bands( iter, ik, avg_iter )
npwx, npw, nbnd, npol, evc, et(1,ik), btype(1,ik), ethr, notconv, nhpsi )
!
avg_iter = avg_iter + nhpsi/float(nbnd)
write (6,*) ntry, avg_iter, nhpsi
! write (6,*) ntry, avg_iter, nhpsi
!
ENDIF
ntry = ntry + 1
!

62
PW/src/exx_base.f90
View File

@ -628,7 +628,7 @@ MODULE exx_base
!! Uses \(\text{nkqs}\) and \(\text{index_sym}\) from module \(\texttt{exx}\),
!! computes \(\text{rir}\).
!
USE symm_base, ONLY : nsym, s, sr, ft
USE symm_base, ONLY : nsym, s, ft
!
IMPLICIT NONE
!
@ -636,9 +636,8 @@ MODULE exx_base
!
! ... local variables
!
INTEGER :: ftau(3), ikq, isym, i,j,k, ri,rj,rk, ir, nxxs
LOGICAL :: ispresent(nsym)
REAL(DP) :: ft_(3), eps2 = 1.0d-5
INTEGER :: ikq, isym, i,j,k, ri,rj,rk, ir, nxxs
INTEGER, allocatable :: ftau(:,:), s_scaled(:,:,:)
!
nxxs = nr1x*nr2x*nr3x
!
@ -650,52 +649,23 @@ MODULE exx_base
ENDIF
!
rir = 0
ispresent(1:nsym) = .FALSE.
!
DO ikq = 1, nkqs
!
isym = ABS(index_sym(ikq))
IF ( .NOT. ispresent(isym) ) THEN
ispresent(isym) = .TRUE.
IF ( MOD(s(2,1,isym) * nr1, nr2) /= 0 .OR. &
MOD(s(3,1,isym) * nr1, nr3) /= 0 .OR. &
MOD(s(1,2,isym) * nr2, nr1) /= 0 .OR. &
MOD(s(3,2,isym) * nr2, nr3) /= 0 .OR. &
MOD(s(1,3,isym) * nr3, nr1) /= 0 .OR. &
MOD(s(2,3,isym) * nr3, nr2) /= 0 ) THEN
CALL errore( 'exx_set_symm', ' EXX smooth grid is not compatible &
& with symmetry: change ecutfock', isym )
ENDIF
DO ir = 1, nxxs
rir(ir,isym) = ir
ENDDO
! fractional translation in FFT grid coordinates
ft_(1) = ft(1,isym)*nr1
ft_(2) = ft(2,isym)*nr2
ft_(3) = ft(3,isym)*nr3
ftau(:) = NINT(ft_(:))
!
IF ( ABS( ft_(1) - ftau(1) ) / nr1 > eps2 .OR. &
ABS( ft_(2) - ftau(2) ) / nr2 > eps2 .OR. &
ABS( ft_(3) - ftau(3) ) / nr3 > eps2 ) THEN
CALL infomsg( 'exx_set_symm', ' EXX smooth grid is not compatible &
& with fractional translation: change ecutfock' )
ENDIF
!
DO k = 1, nr3
DO j = 1, nr2
DO i = 1, nr1
CALL ruotaijk( s(1,1,isym), ftau, i, j, k, nr1, nr2, nr3, ri, rj, rk )
ir = i + (j-1)*nr1x + (k-1)*nr1x*nr2x
rir(ir,isym) = ri + (rj-1)*nr1x + (rk-1)*nr1x*nr2x
ENDDO
ALLOCATE ( ftau(3,nsym), s_scaled(3,3,nsym) )
CALL scale_sym_ops (nsym, s, ft, nr1, nr2, nr3, s_scaled, ftau)
DO isym = 1, nsym
DO k = 1, nr3
DO j = 1, nr2
DO i = 1, nr1
CALL rotate_grid_point( s_scaled(1,1,isym), ftau(1,isym), &
i, j, k, nr1, nr2, nr3, ri, rj, rk )
ir = i + (j-1)*nr1x + (k-1)*nr1x*nr2x
rir(ir,isym) = ri + (rj-1)*nr1x + (rk-1)*nr1x*nr2x
ENDDO
ENDDO
!
ENDIF
!
ENDDO
ENDDO
!
DEALLOCATE ( s_scaled, ftau )
!
END SUBROUTINE exx_set_symm
!
!

21
PW/src/input.f90
View File

@ -34,7 +34,7 @@ SUBROUTINE iosys()
efield_cart_ => efield_cart, &
phase_control
!
USE cell_base, ONLY : at, alat, omega, cell_base_init, init_dofree, &
USE cell_base, ONLY : at, alat, omega, bg, cell_base_init, init_dofree, &
press_ => press, &
wmass_ => wmass
!
@ -340,7 +340,7 @@ SUBROUTINE iosys()
CHARACTER(LEN=256):: dft_
!
INTEGER :: ia, nt, tempunit, i, j
LOGICAL :: exst, parallelfs, domag
LOGICAL :: exst, parallelfs, domag, stop_on_error
REAL(DP) :: at_dum(3,3), theta, phi, ecutwfc_pp, ecutrho_pp, V
CHARACTER(len=256) :: tempfile
INTEGER, EXTERNAL :: find_free_unit
@ -1486,8 +1486,21 @@ SUBROUTINE iosys()
!
! ... Read atomic positions from file
!
CALL read_conf_from_file( .TRUE., nat_, ntyp, tau, alat, at )
pseudo_dir_cur = restart_dir()
! If this is not an nscf run don't stop on error also keep the pseudo
! directory as is
IF (lscf) THEN
stop_on_error = .FALSE.
ELSE
stop_on_error = .TRUE.
pseudo_dir_cur = restart_dir()
END IF
!
CALL read_conf_from_file( stop_on_error, nat_, ntyp, tau, alat, at )
!
! Update reciprocal lattice and volume (may be updated if coming from a vc run)
!
CALL recips( at(1,1), at(1,2), at(1,3), bg(1,1), bg(1,2), bg(1,3) )
CALL volume (alat, at(:,1), at(:,2), at(:,3), omega)
!
ELSE
!

1
PW/src/make.depend
View File

@ -1505,7 +1505,6 @@ print_ks_energies.o : ../../Modules/mp_pools.o
print_ks_energies.o : ../../UtilXlib/mp.o
print_ks_energies.o : pwcom.o
punch.o : ../../Modules/control_flags.o
punch.o : ../../Modules/funct.o
punch.o : ../../Modules/io_files.o
punch.o : ../../Modules/io_global.o
punch.o : ../../Modules/ions_base.o

2
PW/src/orthoatwfc.f90
View File

@ -134,7 +134,7 @@ SUBROUTINE orthoatwfc (orthogonalize_wfc)
!-----------------------------------------------------------------------
!
! This routine calculates atomic wavefunctions, orthogonalizes them
! if "orthogonalzie_wfc" is .true., saves them into buffer "iunsat".
! if "orthogonalize_wfc" is .true., saves them into buffer "iunsat".
! "swfcatom" must be allocated on input.
! Useful for options "wannier" and "one_atom_occupations"
!

2
PW/src/orthoatwfc_gpu.f90
View File

@ -163,7 +163,7 @@ SUBROUTINE orthoatwfc_gpu( orthogonalize_wfc )
!-----------------------------------------------------------------------
!
! This routine calculates atomic wavefunctions, orthogonalizes them
! if "orthogonalzie_wfc" is .true., saves them into buffer "iunsat".
! if "orthogonalize_wfc" is .true., saves them into buffer "iunsat".
! "swfcatom" must be allocated on input.
! Useful for options "wannier" and "one_atom_occupations"
!

9
PW/src/read_conf_from_file.f90
View File

@ -41,16 +41,15 @@ SUBROUTINE read_conf_from_file( stop_on_error, nat, nsp, tau, alat, at )
CHARACTER (LEN=3) :: atm_(nsp)
!
WRITE( stdout, '(/5X,"Atomic positions and unit cell read from directory:", &
& /,5X,A)') restart_dir()
& /,5X,A)') TRIM(restart_dir())
!
! ... check if restart file is present, if so read config parameters
!
IF (ionode) CALL qexsd_readschema ( xmlfile(), ierr, output_obj )
CALL mp_bcast(ierr, ionode_id, intra_image_comm)
IF ( ierr > 0 .OR. (ierr < 0 .AND. stop_on_error) ) &
CALL errore ( 'read_conf_from_file', &
'fatal error reading xml file', ABS(ierr) )
IF (ierr < 0 ) THEN
IF ( ierr /= 0 .AND. stop_on_error ) CALL errore ( 'read_conf_from_file', &
'fatal error reading xml file', ABS(ierr) )
IF (ierr /= 0 ) THEN
!
WRITE( stdout, '(5X,"Nothing found: ", &
& "using input atomic positions and unit cell",/)' )

160
PW/src/ruotaijk.f90
View File

@ -1,69 +1,133 @@
!
! Copyright (C) 2001 PWSCF group
! Copyright (C) 2001-2020 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 ruotaijk (s, ftau, i, j, k, nr1, nr2, nr3, ri, rj, rk)
subroutine scale_sym_ops (nsym, s, ft, nr1, nr2, nr3, s_scaled, ftau)
!----------------------------------------------------------------------
!
! This routine computes the rotated of the point i,j,k throught
! the symmetry (s,f). Then it computes the equivalent point
! on the original mesh
! Generate rotation matrices and fractional translations in scaled
! crystallographic axis from symmetries, check their consistency.
! For use in real-space symmetrization routine "rotate_grud_point"
!
!
USE kinds
use kinds, only : dp
implicit none
!
! first the dummy variables
integer, intent(in) :: nsym
!! number of symmetries
integer, intent(in) :: s (3,3, nsym)
!! rotation matrices in crystallographic axis
real(dp), intent(in) :: ft(3, nsym)
!! fractional translations in crystallographic axis
integer, intent(in) :: nr1
!! FFT dimension along axis 1
integer, intent(in) :: nr2
!! FFT dimension along axis 2
integer, intent(in) :: nr3
!! FFT dimension along axis 3
integer, intent(out) :: s_scaled (3,3, nsym)
!! rotation matrices in scaled crystallographic axis
integer, intent(out) :: ftau (3, nsym)
!! rotation matrices in scaled crystallographic axis
!
integer :: s (3, 3), ftau (3), i, j, k, nr1, nr2, nr3, ri, rj, rk
! input: the rotation matrix
! input: the fractionary translation
! ! input: the point to rotate
REAL(dp), PARAMETER :: eps2 = 1.0d-5
REAL(dp) :: ft_(3)
integer :: isym, i, j, bad
!
bad = 0
DO isym = 1, nsym
!
! check if rotation sends the FFT grid into itself
!
IF ( MOD( s(2,1,isym)*nr1, nr2) /= 0 .OR. &
MOD( s(3,1,isym)*nr1, nr3) /= 0 .OR. &
MOD( s(1,2,isym)*nr2, nr1) /= 0 .OR. &
MOD( s(3,2,isym)*nr2, nr3) /= 0 .OR. &
MOD( s(1,3,isym)*nr3, nr1) /= 0 .OR. &
MOD( s(2,3,isym)*nr3, nr2) /= 0 ) THEN
call infomsg('scale_sym_ops','found rotation not compatible with FFT grid')
bad = bad + 1
ENDIF
!
s_scaled (1,1,isym) = s (1,1,isym)
s_scaled (2,1,isym) = s (2,1,isym) * nr1 / nr2
s_scaled (3,1,isym) = s (3,1,isym) * nr1 / nr3
s_scaled (1,2,isym) = s (1,2,isym) * nr2 / nr1
s_scaled (2,2,isym) = s (2,2,isym)
s_scaled (3,2,isym) = s (3,2,isym) * nr2 / nr3
s_scaled (1,3,isym) = s (1,3,isym) * nr3 / nr1
s_scaled (2,3,isym) = s (2,3,isym) * nr3 / nr2
s_scaled (3,3,isym) = s (3,3,isym)
!
ft_(1) = ft(1,isym) * nr1
ft_(2) = ft(2,isym) * nr2
ft_(3) = ft(3,isym) * nr3
!
! check if the fractional translations are commensurate
! with the FFT grid
IF ( ANY ( ABS(ft_(:)-NINT(ft_(:))) > eps2 ) ) THEN
call infomsg('scale_sym_ops','found fractional translation not compatible with FFT grid')
bad = bad + 1
ENDIF
!
ftau(:,isym) = NINT(ft_(:))
!
ENDDO
IF (bad > 0) CALL errore('scale_sym_ops','incompatible FFT grid',bad)
!
end subroutine scale_sym_ops
! /
! ! input: the dimension of the mesh
! /
! ! output: the rotated point
!/
!----------------------------------------------------------------------
subroutine rotate_grid_point (s_scaled, ftau, i, j, k, nr1, nr2, nr3, &
ri, rj, rk)
!----------------------------------------------------------------------
!
! local variable
! This routine finds the symmetry-rotated point (ri, rj, rk)
! from a point (i, j, k) of the FFT real-space grid.
! The symmetry operation can include a fractional translation
!
! the rotation matrix in scaled crystallographic
integer :: ss (3, 3)
! axes. Compatibility with the FFT grid must have
! been checked elsewhere (sgam_at)
implicit none
!
! this is a temporary fix. Much better would be to pass directly the ss
! matrix
integer, intent(in) :: s_scaled (3, 3)
!! rotation matrices in scaled crystallographic axis
integer, intent(in) :: ftau (3)
!! fractional translations in scaled crystallographic axis
integer, intent(in) :: i
!! point to rotate along axis 1: i=1, ... , nr1
integer, intent(in) :: j
!! as above for axis 2
integer, intent(in) :: k
!! as above for axis 3
integer, intent(in) :: nr1
!! FFT dimension along axis 1
integer, intent(in) :: nr2
!! FFT dimension along axis 2
integer, intent(in) :: nr3
!! FFT dimension along axis 3
integer, intent(out) :: ri
!! ritated point along axis 1: ri=1, ... , nr1
integer, intent(out) :: rj
!! as above for axis 2
integer, intent(out) :: rk
!! as above for axis 3
!
ss (1, 1) = s (1, 1)
ss (2, 1) = s (2, 1) * nr1 / nr2
ss (3, 1) = s (3, 1) * nr1 / nr3
ss (1, 2) = s (1, 2) * nr2 / nr1
ss (2, 2) = s (2, 2)
ss (3, 2) = s (3, 2) * nr2 / nr3
ss (1, 3) = s (1, 3) * nr3 / nr1
ss (2, 3) = s (2, 3) * nr3 / nr2
ss (3, 3) = s (3, 3)
!
ri = ss (1, 1) * (i - 1) + ss (2, 1) * (j - 1) + ss (3, 1) &
* (k - 1) - ftau (1)
ri = s_scaled (1, 1) * (i-1) + &
s_scaled (2, 1) * (j-1) + &
s_scaled (3, 1) * (k-1) - ftau (1)
ri = mod (ri, nr1) + 1
if (ri.lt.1) ri = ri + nr1
rj = ss (1, 2) * (i - 1) + ss (2, 2) * (j - 1) + ss (3, 2) &
* (k - 1) - ftau (2)
if (ri < 1) ri = ri + nr1
rj = s_scaled (1, 2) * (i-1) + &
s_scaled (2, 2) * (j-1) + &
s_scaled (3, 2) * (k-1) - ftau (2)
rj = mod (rj, nr2) + 1
if (rj.lt.1) rj = rj + nr2
rk = ss (1, 3) * (i - 1) + ss (2, 3) * (j - 1) + ss (3, 3) &
* (k - 1) - ftau (3)
if (rj < 1) rj = rj + nr2
rk = s_scaled (1, 3) * (i-1) + &
s_scaled (2, 3) * (j-1) + &
s_scaled (3, 3) * (k-1) - ftau (3)
rk = mod (rk, nr3) + 1
if (rk.lt.1) rk = rk + nr3
return
end subroutine ruotaijk
if (rk < 1) rk = rk + nr3
!
end subroutine rotate_grid_point

35
PW/src/symm_base.f90
View File

@ -88,7 +88,9 @@ MODULE symm_base
! ... Exported routines
!
PUBLIC :: find_sym, inverse_s, copy_sym, checkallsym, &
s_axis_to_cart, set_sym, set_sym_bl, find_sym_ifc, remove_sym
s_axis_to_cart, set_sym, set_sym_bl, check_grid_sym
PUBLIC :: find_sym_ifc ! FIXME: should be merged with find_sym
PUBLIC :: remove_sym ! FIXME: is this still useful?
!
CONTAINS
!
@ -1181,6 +1183,37 @@ CONTAINS
!
END SUBROUTINE sgam_at_ifc
!
!-----------------------------------------------------------------------
FUNCTION check_grid_sym ( nr1, nr2, nr3 ) RESULT ( compatible )
!---------------------------------------------------------------------
!! Check that symmetry operations and FFT grid are compatible
!! Needed to prevent trouble with real-space symmetrization
!
IMPLICIT NONE
!
INTEGER, INTENT(IN) :: nr1, nr2, nr3
LOGICAL :: compatible, bad
INTEGER :: isym,i,j
!
compatible = .true.
DO isym = 1, nsym
!
bad = ( MOD( s(2,1,isym)*nr1, nr2) /= 0 .OR. &
MOD( s(3,1,isym)*nr1, nr3) /= 0 .OR. &
MOD( s(1,2,isym)*nr2, nr1) /= 0 .OR. &
MOD( s(3,2,isym)*nr2, nr3) /= 0 .OR. &
MOD( s(1,3,isym)*nr3, nr1) /= 0 .OR. &
MOD( s(2,3,isym)*nr3, nr2) /= 0 )
IF ( bad ) THEN
WRITE( stdout, '(5x,"warning: symmetry operation # ",i2, &
& " not compatible with FFT grid. ")') isym
WRITE( stdout, '(3i4)') ( (s(i,j,isym), j=1,3), i=1,3 )
compatible = .false.
ENDIF
!
ENDDO
!
END FUNCTION check_grid_sym
!
!-----------------------------------------------------------------------
SUBROUTINE remove_sym( nr1, nr2, nr3 )

2
PW/tools/cell2ibrav.f90
View File

@ -9,7 +9,7 @@
PROGRAM cell2ibrav
!----------------------------------------------------------------------
!
USE Kinds, ONLY : DP
USE kinds, ONLY : DP
!
IMPLICIT NONE
INTEGER :: ibrav, ios

17
TDDFPT/src/lr_sym_eels.f90
View File

@ -29,7 +29,7 @@ SUBROUTINE lr_sym_eels (dvtosym)
!
COMPLEX(DP) :: dvtosym(dfftp%nr1x, dfftp%nr2x, dfftp%nr3x, nspin_mag)
! the charge density response to be symmetrized
INTEGER :: ftau(3,48)
INTEGER, ALLOCATABLE :: ftau(:,:), s_scaled(:,:,:)
INTEGER :: is, ri, rj, rk, i, j, k, ipol, isym, irot
! counters
REAL(DP) :: gf(3), n(3)
@ -52,9 +52,9 @@ SUBROUTINE lr_sym_eels (dvtosym)
n(2) = tpi / DBLE (dfftp%nr2)
n(3) = tpi / DBLE (dfftp%nr3)
!
ftau(1,1:nsymq) = NINT (ft(1,1:nsymq)*dfftp%nr1)
ftau(2,1:nsymq) = NINT (ft(2,1:nsymq)*dfftp%nr2)
ftau(3,1:nsymq) = NINT (ft(3,1:nsymq)*dfftp%nr3)
ALLOCATE ( ftau(3, nsymq), s_scaled(3,3, nsymq) )
CALL scale_sym_ops (nsymq, s, ft, dfftp%nr1, dfftp%nr2, dfftp%nr3, &
s_scaled, ftau )
!
!------------------------------------------------------------------------!
! If necessary, symmetrize with respect to the sym.op. S*q = -q + G !
@ -78,8 +78,8 @@ SUBROUTINE lr_sym_eels (dvtosym)
! !
! ! Rotation and fractional translation: S^-1 * r - ftau
! !
! call ruotaijk (s(1,1,irotmq), ftau(1,irotmq), i, j, k, &
! dfftp%nr1, dfftp%nr2, dfftp%nr3, ri, rj, rk)
! CALL rotate_grid_point ( s_scaled(1,1,irotmq),ftau(1,irotmq),&
! i, j, k, dfftp%nr1, dfftp%nr2, dfftp%nr3, ri, rj, rk )
! !
! ! drho(S^-1 * r - ftau) * exp(i G*a)
! !
@ -139,8 +139,8 @@ SUBROUTINE lr_sym_eels (dvtosym)
!
! Rotation and fractional translation: S^-1 * r - ftau
!
CALL ruotaijk (s(1,1,isym), ftau(1,isym), i, j, k, &
dfftp%nr1, dfftp%nr2, dfftp%nr3, ri, rj, rk)
CALL rotate_grid_point ( s_scaled(1,1,isym), ftau(1,isym), &
i, j, k, dfftp%nr1, dfftp%nr2, dfftp%nr3, ri, rj, rk )
!
! Calculate drho(S^-1 * r - ftau) * exp(i G*r)
!
@ -173,6 +173,7 @@ SUBROUTINE lr_sym_eels (dvtosym)
!
ENDDO
!
DEALLOCATE ( s_scaled, ftau )
DEALLOCATE(dvsym)
!
CALL stop_clock ('lr_sym_eels')

15
install/configure vendored
View File

@ -742,6 +742,7 @@ infodir
docdir
oldincludedir
includedir
runstatedir
localstatedir
sharedstatedir
sysconfdir
@ -839,6 +840,7 @@ datadir='${datarootdir}'
sysconfdir='${prefix}/etc'
sharedstatedir='${prefix}/com'
localstatedir='${prefix}/var'
runstatedir='${localstatedir}/run'
includedir='${prefix}/include'
oldincludedir='/usr/include'
docdir='${datarootdir}/doc/${PACKAGE_TARNAME}'
@ -1091,6 +1093,15 @@ do
| -silent | --silent | --silen | --sile | --sil)
silent=yes ;;
-runstatedir | --runstatedir | --runstatedi | --runstated \
| --runstate | --runstat | --runsta | --runst | --runs \
| --run | --ru | --r)
ac_prev=runstatedir ;;
-runstatedir=* | --runstatedir=* | --runstatedi=* | --runstated=* \
| --runstate=* | --runstat=* | --runsta=* | --runst=* | --runs=* \
| --run=* | --ru=* | --r=*)
runstatedir=$ac_optarg ;;
-sbindir | --sbindir | --sbindi | --sbind | --sbin | --sbi | --sb)
ac_prev=sbindir ;;
-sbindir=* | --sbindir=* | --sbindi=* | --sbind=* | --sbin=* \
@ -1228,7 +1239,7 @@ fi
for ac_var in exec_prefix prefix bindir sbindir libexecdir datarootdir \
datadir sysconfdir sharedstatedir localstatedir includedir \
oldincludedir docdir infodir htmldir dvidir pdfdir psdir \
libdir localedir mandir
libdir localedir mandir runstatedir
do
eval ac_val=\$$ac_var
# Remove trailing slashes.
@ -1381,6 +1392,7 @@ Fine tuning of the installation directories:
--sysconfdir=DIR read-only single-machine data [PREFIX/etc]
--sharedstatedir=DIR modifiable architecture-independent data [PREFIX/com]
--localstatedir=DIR modifiable single-machine data [PREFIX/var]
--runstatedir=DIR modifiable per-process data [LOCALSTATEDIR/run]
--libdir=DIR object code libraries [EPREFIX/lib]
--includedir=DIR C header files [PREFIX/include]
--oldincludedir=DIR C header files for non-gcc [/usr/include]
@ -2871,6 +2883,7 @@ try_f90="gfortran f90"
case $arch in
ia32 | ia64 | x86_64 )
try_f90="ifort pgf90 nagfor $try_f90"
try_mpif90="mpiifort $try_mpif90"
;;
arm )
try_f90="pgf90 armflang $try_f90"

1
install/m4/x_ac_qe_mpif90.m4
View File

@ -21,6 +21,7 @@ try_f90="gfortran f90"
case $arch in
ia32 | ia64 | x86_64 )
try_f90="ifort pgf90 nagfor $try_f90"
try_mpif90="mpiifort $try_mpif90"
;;
arm )
try_f90="pgf90 armflang $try_f90"

2
test-suite/epw_base/scf_epw.in
View File

@ -23,7 +23,7 @@
&electrons
diagonalization = 'david'
mixing_beta = 0.7
conv_thr = 1.0d-20
conv_thr = 1.0d-18
/
ATOMIC_SPECIES
C 12.01078 C_3.98148.UPF

1
test-suite/epw_super/nscf_epw.in
View File

@ -18,6 +18,7 @@
/
&electrons
diagonalization = 'david'
diago_david_ndim=4
mixing_mode = 'plain'
mixing_beta = 0.7
conv_thr = 1.0d-9

1
test-suite/epw_trev/scf.in
View File

@ -22,6 +22,7 @@
&electrons
diagonalization = 'david'
mixing_beta = 0.7
diago_david_ndim= 4
conv_thr = 1.0d-10
/
ATOMIC_SPECIES

1
test-suite/epw_trev/scf_epw.in
View File

@ -21,6 +21,7 @@
/
&electrons
diagonalization = 'david'
diago_david_ndim= 4
mixing_beta = 0.7
conv_thr = 1.0d-10
/

1
test-suite/epw_trev_paw/scf.in
View File

@ -15,6 +15,7 @@
/
&electrons
diagonalization = 'david'
diago_david_ndim= 4
mixing_beta = 0.7
conv_thr = 1.0d-10
/

1
test-suite/epw_trev_uspp/scf.in
View File

@ -15,6 +15,7 @@
/
&electrons
diagonalization = 'david'
diago_david_ndim= 4
mixing_beta = 0.7
conv_thr = 1.0d-10
/

16
test-suite/jobconfig
View File

@ -50,6 +50,22 @@ inputs_args = ('uspp.in' ,''), ('uspp-2.in' ,''), ('uspp-cg.in' ,''), ('uspp-hyb
program = PW
inputs_args = ('vdW-DF3-opt1.in',''), ('vdW-DF3-opt2.in',''), ('rVV10.in',''), ('vdw-d2.in',''), ('vdw-d3.in',''), ('vdw-ts.in',''), ('xdm.in','')
[pw_workflow_vc-relax_dos/]
program = PW
inputs_args = ('vc-relax1.in' ,'1'), ('dos2.in' ,'2')
[pw_workflow_relax_relax/]
program = PW
inputs_args = ('relax1.in' ,'1'), ('relax2.in' ,'2')
[pw_workflow_vc-relax_scf/]
program = PW
inputs_args = ('vc-relax1.in' ,'1'), ('scf2.in' ,'2')
[pw_workflow_scf_dos/]
program = PW
inputs_args = ('scf1.in' ,'1'), ('dos2.in' ,'2')
[ph_base/]
program = PH
inputs_args = ('c.scf.in', '1'), ('c.phG.in', '2'), ('ni.scf.in', '1'), ('ni.phX.in', '2'), ('si.scf.in', '1'), ('si.phG.in', '2'), ('si.phX.in', '2'), ('nipaw.scf.in', '1'), ('nipaw.phX.in', '2')

2
test-suite/ph_U_insulator_paw/BN.scf.in
View File

@ -22,7 +22,7 @@
Hubbard_U(1) = 2.0
/
&electrons
conv_thr = 1.d-14
conv_thr = 1.d-12
mixing_beta = 0.7
/
ATOMIC_SPECIES

4
test-suite/ph_U_insulator_us/BN.scf.in
View File

@ -22,8 +22,8 @@
Hubbard_U(1) = 2.0
/
&electrons
conv_thr = 1.d-14
mixing_beta = 0.7
conv_thr = 1.d-12
diago_david_ndim = 4
/
ATOMIC_SPECIES
N 14.00674 N.pbe-n-rrkjus_psl.1.0.0.UPF

2
test-suite/ph_U_metal_us/Fe.scf.in
View File

@ -26,7 +26,7 @@
/
&electrons
startingwfc = 'atomic'
conv_thr = 1.d-14
conv_thr = 1.d-13
mixing_beta = 0.3
/
ATOMIC_SPECIES

3135
test-suite/ph_U_metal_us/benchmark.out.git.inp=Fe.scf.in.args=1
View File

File diff suppressed because it is too large Load Diff

2
test-suite/ph_ahc_diam/diam.scf.in
View File

@ -17,7 +17,7 @@
&electrons
diagonalization = 'david'
mixing_beta = 0.7
conv_thr = 1.0d-15
conv_thr = 1.0d-14
/
ATOMIC_SPECIES
C 12.01078 C.UPF

221
test-suite/pp_acf/benchmark.out.git.inp=ppacf_fock.in.args=2 Normal file
View File

@ -0,0 +1,221 @@
Program ppacf v.6.5 starts on 26May2020 at 10:11:29
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 1 processors
MPI processes distributed on 1 nodes
Fft bands division: nmany = 1
entering subroutine acf ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
% %
% You are using PPACF, please cite the following paper: %
% %
% Y. Jiao, E. Schr\"oder, and P. Hyldgaard, PRB 97, 085115 (2018). %
% %
% If you are using this code for hybrid mixing value, please also cite:%
% %
% Y. Jiao, E. Schr\"oder, and P. Hyldgaard, JCP 148, 194115 (2018). %
% %
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Reading xml data from directory:
./atomns.save/
file C.UPF: wavefunction(s) 3d renormalized
IMPORTANT: XC functional enforced from input :
Exchange-correlation= VDW-DF-CX
( 1 4 27 0 1 0 0)
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 361 361 121 14557 14557 2999
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
% %
% You are using vdW-DF, which was implemented by the Thonhauser group. %
% Please cite the following two papers that made this development %
% possible and the two reviews that describe the various versions: %
% %
% T. Thonhauser et al., PRL 115, 136402 (2015). %
% T. Thonhauser et al., PRB 76, 125112 (2007). %
% K. Berland et al., Rep. Prog. Phys. 78, 066501 (2015). %
% D.C. Langreth et al., J. Phys.: Condens. Matter 21, 084203 (2009). %
% %
% %
% If you are calculating the stress with vdW-DF, please also cite: %
% %
% R. Sabatini et al., J. Phys.: Condens. Matter 24, 424209 (2012). %
% %
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Reading collected, re-writing distributed wavefunctions
ACF coupling-constant Exc_lambda (Ry) E_c,lambda^LDA (Ry) E_c,lambda^nl (Ry)
0.00000000 -12.45774405 0.00000000 0.00000000
1.00000000 -15.00683438 -2.80602151 0.25693118
Ec_nl(n_1/lambda):
1.00000000 0.15016785
Exchange -12.45774405 Ry
LDA Exchange -12.19106736 Ry
Correlation -1.60715820 Ry
LDA Correlation -1.75732606 Ry
E_c^nl 0.15016785 Ry
Exchange + Correlation -14.06490225 Ry
T_c^LDA 1.04869545 Ry
T_c^nl -0.10676332 Ry
Kinetic-correlation Energy 0.94193213 Ry
Non-local energy : 0.150167854147327
Summation of ecnl: 0.150167854147320
Summation of tcnl: -0.106763318834975
Starting wfcs from file
EXX fraction changed: 1.00
IMPORTANT: XC functional enforced from input :
Exchange-correlation= VDW-DF-CX
( 1 4 27 0 1 0 0)
EXX-fraction = 1.00
Any further DFT definition will be discarded
Please, verify this is what you really want
EXX: q-point mesh: 5 5 3
EXX: setup a grid of 75 q-points centered on each k-point
(k+q)-points:
0.1000000 0.1732051 0.0626566 1 1
0.1000000 0.1732051 -0.1879697 2 1
0.1000000 0.1732051 -0.0626566 1 -2
0.1000000 0.4041452 0.0626566 3 1
0.1000000 0.4041452 -0.1879697 4 1
0.1000000 0.4041452 -0.0626566 3 -2
0.1000000 -0.5196152 0.0626566 5 1
0.1000000 -0.5196152 -0.1879697 6 1
0.1000000 -0.5196152 -0.0626566 5 -2
0.1000000 -0.2886751 0.0626566 7 1
0.1000000 -0.2886751 -0.1879697 8 1
0.1000000 -0.2886751 -0.0626566 7 -2
0.1000000 -0.0577350 0.0626566 9 1
0.1000000 -0.0577350 -0.1879697 10 1
0.1000000 -0.0577350 -0.0626566 9 -2
0.3000000 0.2886751 0.0626566 3 -9
0.3000000 0.2886751 -0.1879697 4 -9
0.3000000 0.2886751 -0.0626566 3 12
0.3000000 0.5196152 0.0626566 11 1
0.3000000 0.5196152 -0.1879697 12 1
0.3000000 0.5196152 -0.0626566 11 -2
0.3000000 -0.4041452 0.0626566 13 1
0.3000000 -0.4041452 -0.1879697 14 1
0.3000000 -0.4041452 -0.0626566 13 -2
0.3000000 -0.1732051 0.0626566 15 1
0.3000000 -0.1732051 -0.1879697 16 1
0.3000000 -0.1732051 -0.0626566 15 -2
0.3000000 0.0577350 0.0626566 7 -12
0.3000000 0.0577350 0.1879697 8 9
0.3000000 0.0577350 -0.0626566 7 9
-0.5000000 -0.1732051 0.0626566 5 -9
-0.5000000 -0.1732051 -0.1879697 6 -9
-0.5000000 -0.1732051 -0.0626566 5 12
-0.5000000 0.0577350 0.0626566 13 -9
-0.5000000 0.0577350 -0.1879697 14 -9
-0.5000000 0.0577350 -0.0626566 13 12
-0.5000000 -0.8660254 0.0626566 17 1
-0.5000000 -0.8660254 -0.1879697 18 1
0.5000000 0.8660254 -0.0626566 17 -1
0.5000000 -0.0577350 0.0626566 13 -12
0.5000000 -0.0577350 0.1879697 14 9
0.5000000 -0.0577350 -0.0626566 13 9
0.5000000 0.1732051 0.0626566 5 -12
0.5000000 0.1732051 0.1879697 6 9
0.5000000 0.1732051 -0.0626566 5 9
-0.3000000 -0.0577350 0.0626566 7 -9
-0.3000000 -0.0577350 -0.1879697 8 -9
-0.3000000 -0.0577350 -0.0626566 7 12
-0.3000000 0.1732051 0.0626566 15 2
-0.3000000 0.1732051 0.1879697 16 -1
-0.3000000 0.1732051 -0.0626566 15 -1
-0.3000000 0.4041452 0.0626566 13 2
-0.3000000 0.4041452 0.1879697 14 -1
-0.3000000 0.4041452 -0.0626566 13 -1
-0.3000000 -0.5196152 0.0626566 11 2
-0.3000000 -0.5196152 0.1879697 12 -1
-0.3000000 -0.5196152 -0.0626566 11 -1
-0.3000000 -0.2886751 0.0626566 3 -12
-0.3000000 -0.2886751 0.1879697 4 9
-0.3000000 -0.2886751 -0.0626566 3 9
-0.1000000 0.0577350 0.0626566 9 2
-0.1000000 0.0577350 0.1879697 10 -1
-0.1000000 0.0577350 -0.0626566 9 -1
-0.1000000 0.2886751 0.0626566 7 2
-0.1000000 0.2886751 0.1879697 8 -1
-0.1000000 0.2886751 -0.0626566 7 -1
-0.1000000 0.5196152 0.0626566 5 2
-0.1000000 0.5196152 0.1879697 6 -1
-0.1000000 0.5196152 -0.0626566 5 -1
-0.1000000 -0.4041452 0.0626566 3 2
-0.1000000 -0.4041452 0.1879697 4 -1
-0.1000000 -0.4041452 -0.0626566 3 -1
-0.1000000 -0.1732051 0.0626566 1 2
-0.1000000 -0.1732051 0.1879697 2 -1
-0.1000000 -0.1732051 -0.0626566 1 -1
Using ACE for calculation of exact exchange
EXX grid: 2999 G-vectors FFT dimensions: ( 15, 15, 36)
Fock energy = -12.65494101 Ry
Calling punch_plot, plot_num = 2
Writing data to file atomns.exlda
Calling punch_plot, plot_num = 2
Writing data to file atomns.eclda
Calling punch_plot, plot_num = 2
Writing data to file atomns.tclda
Calling punch_plot, plot_num = 2
Writing data to file atomns.exgc
Calling punch_plot, plot_num = 2
Writing data to file atomns.ecnl
Calling punch_plot, plot_num = 2
Writing data to file atomns.tcnl
Calling punch_plot, plot_num = 2
Writing data to file atomns.vcnl
exiting subroutine acf ...
ppacf : 2m 6.34s CPU 2m 7.63s WALL
This run was terminated on: 10:13:36 26May2020
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=

1028
test-suite/pp_acf/benchmark.out.git.inp=scf_vdw.in.args=1 Normal file
View File

File diff suppressed because it is too large Load Diff

8
test-suite/pp_acf/ppacf_fock.in Normal file
View File

@ -0,0 +1,8 @@
&ppacf
outdir = './'
prefix = 'pwscf'
n_lambda = 1
lfock = .true.
lplot = .true.
/

34
test-suite/pp_acf/scf_vdw.in Normal file
View File

@ -0,0 +1,34 @@
&control
calculation = 'scf'
verbosity = 'high'
/
&system
ibrav=4, celldm(1)=4.6511373023748, celldm(3)=2.660003826561779,
nat=4, ntyp=1, ecutwfc=60.0, ecutrho=240, nbnd=20,
input_dft='vdw-df-cx'
occupations = 'smearing'
degauss = 0.001
smearing = 'gaussian'
/
&electrons
diagonalization = 'david'
mixing_beta = 0.5d0
conv_thr = 1.0d-9
/
&ions
/
&cell
/
ATOMIC_SPECIES
#C 10.8 C_ONCV_PBE-1.0.upf
C 10.8 C.UPF
K_POINTS automatic
5 5 3 1 1 1
ATOMIC_POSITIONS (crystal)
C 0.00000000 0.00000000 0.00000000
C 0.33333333 0.66666667 0.00000000
C 0.00000000 0.00000000 0.50000000
C 0.66666667 0.33333333 0.50000000

1
test-suite/pw_atom/atom-occ1.in
View File

@ -19,6 +19,7 @@
mixing_beta=0.25,
conv_thr=1.0E-8,
startingwfc='atomic'
diago_david_ndim=4
/
ATOMIC_SPECIES
Ni 0.0 Ni.pbe-nd-rrkjus.UPF

1
test-suite/pw_atom/atom-occ2.in
View File

@ -19,6 +19,7 @@
mixing_beta=0.25,
conv_thr=1.0E-8,
startingwfc='atomic'
diago_david_ndim=4
/
ATOMIC_SPECIES
Ni 0.0 Ni.pbe-nd-rrkjus.UPF

4
test-suite/pw_lattice-ibrav/lattice-ibrav14-kauto.in
View File

@ -13,7 +13,9 @@
nbnd = 4,
ecutwfc = 25.0
/
&electrons conv_thr = 1.d-8
&electrons
conv_thr = 1.d-8
diago_david_ndim=4
/
ATOMIC_SPECIES
H 1.0008 H.pz-vbc.UPF

1
test-suite/pw_lda+U/lda+U_background_one_channel.in
View File

@ -23,6 +23,7 @@
mixing_mode = 'plain'
mixing_beta = 0.3
conv_thr = 1.0d-10
diago_david_ndim=4
/
ATOMIC_SPECIES
Fe1 1. Fe.pz-nd-rrkjus.UPF

1
test-suite/pw_metaGGA/metaGGA-1.in
View File

@ -9,6 +9,7 @@
ecutwfc=30.0,
/
&electrons
diago_david_ndim=4
/
ATOMIC_SPECIES
H 1.007825035 H.tpss-mt.UPF

1
test-suite/pw_noncolin/noncolin-constrain_total.in
View File

@ -18,6 +18,7 @@
&electrons
conv_thr = 1.0e-9
mixing_beta = 0.3
diago_david_ndim=4
/
ATOMIC_SPECIES
Fe 55.847 Fe.pz-nd-rrkjus.UPF

1
test-suite/pw_noncolin/noncolin-pbe.in
View File

@ -14,6 +14,7 @@
&electrons
mixing_beta = 0.2
conv_thr=1.0e-8
diago_david_ndim=4
/
ATOMIC_SPECIES
Fe 55.847 Fe.pbe-nd-rrkjus.UPF

1
test-suite/pw_pawatom/paw-atom_l=2.in
View File

@ -11,6 +11,7 @@
/
&electrons
conv_thr = 1.0d-6
diago_david_ndim=4
/
ATOMIC_SPECIES
Cu 1.000 Cu.pbe-kjpaw.UPF

1
test-suite/pw_pawatom/paw-atom_tqr.in
View File

@ -12,6 +12,7 @@
&electrons
conv_thr = 1.0d-6
tqr=.true.
diago_david_ndim=4
/
ATOMIC_SPECIES
Cu 1.000 Cu.pbe-kjpaw.UPF

1
test-suite/pw_pawatom/paw-vcbfgs.in
View File

@ -14,6 +14,7 @@
/
&electrons
conv_thr = 1.0d-6
diago_david_ndim=4
/
&ions
ion_dynamics='bfgs'

1
test-suite/pw_plugins/plugin-pw2casino_2.in
View File

@ -8,6 +8,7 @@
ecutwfc=12.0
/
&electrons
conv_thr=1.0e-8
/
ATOMIC_SPECIES
Si 28.086 Si.pz-vbc.UPF

1
test-suite/pw_scf/scf-gamma.in
View File

@ -8,6 +8,7 @@
ecutwfc=12.0
/
&electrons
conv_thr=1.0e-8
/
ATOMIC_SPECIES
Si 28.086 Si.pz-vbc.UPF

1
test-suite/pw_scf/scf-k0.in
View File

@ -8,6 +8,7 @@
ecutwfc=12.0
/
&electrons
conv_thr=1.0e-8
/
ATOMIC_SPECIES
Si 28.086 Si.pz-vbc.UPF

201
test-suite/pw_spinorbit/benchmark.out.git.inp=spinorbit-pbe.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.6.5 starts on 26Dec2019 at 22:38:53
Program PWSCF v.6.5 starts on 2Jun2020 at 7:56:45
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -13,6 +13,7 @@
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 4
Fft bands division: nmany = 1
Reading input from spinorbit-pbe.in
Current dimensions of program PWSCF are:
@ -43,7 +44,7 @@
number of Kohn-Sham states= 18
kinetic-energy cutoff = 30.0000 Ry
charge density cutoff = 250.0000 Ry
convergence threshold = 1.0E-06
convergence threshold = 1.0E-08
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation= SLA PW PBX PBC
@ -109,196 +110,210 @@
Smooth grid: 2229 G-vectors FFT dimensions: ( 20, 20, 20)
Estimated max dynamical RAM per process > 15.21 MB
Estimated max dynamical RAM per process > 14.98 MB
Estimated total dynamical RAM > 60.83 MB
Estimated total dynamical RAM > 59.91 MB
Initial potential from superposition of free atoms
starting charge 9.99986, renormalised to 10.00000
Starting wfcs are 12 randomized atomic wfcs + 6 random wfcs
total cpu time spent up to now is 0.5 secs
total cpu time spent up to now is 0.4 secs
Self-consistent Calculation
iteration # 1 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.7
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 = 5.01E-05, avg # of iterations = 2.7
ethr = 4.81E-05, avg # of iterations = 4.7
total cpu time spent up to now is 0.8 secs
total energy = -90.19795710 Ry
estimated scf accuracy < 0.00535885 Ry
total energy = -90.19796305 Ry
estimated scf accuracy < 0.00535069 Ry
iteration # 2 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.36E-05, avg # of iterations = 2.0
ethr = 5.35E-05, avg # of iterations = 2.0
total cpu time spent up to now is 0.9 secs
total energy = -90.19925248 Ry
estimated scf accuracy < 0.00122216 Ry
total energy = -90.19927100 Ry
estimated scf accuracy < 0.00118120 Ry
iteration # 3 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.22E-05, avg # of iterations = 2.0
ethr = 1.18E-05, avg # of iterations = 1.9
total cpu time spent up to now is 1.0 secs
total cpu time spent up to now is 1.1 secs
total energy = -90.19953080 Ry
estimated scf accuracy < 0.00002727 Ry
total energy = -90.19953152 Ry
estimated scf accuracy < 0.00002517 Ry
iteration # 4 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.73E-07, avg # of iterations = 2.1
ethr = 2.52E-07, avg # of iterations = 3.1
total cpu time spent up to now is 1.1 secs
total cpu time spent up to now is 1.2 secs
total energy = -90.19953384 Ry
estimated scf accuracy < 0.00000016 Ry
iteration # 5 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.61E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.3 secs
total energy = -90.19953391 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 6 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-10, avg # of iterations = 1.9
total cpu time spent up to now is 1.5 secs
End of self-consistent calculation
k =-0.1250 0.1250 0.1250 ( 289 PWs) bands (ev):
8.2961 8.2961 13.5969 13.5969 13.7931 13.7931 14.7993 14.7993
16.2612 16.2612 16.4747 16.4747 35.7272 35.7272 36.4331 36.4331
39.8428 39.8429
8.2960 8.2960 13.5966 13.5966 13.7927 13.7927 14.7990 14.7990
16.2606 16.2606 16.4742 16.4742 35.7272 35.7272 36.4329 36.4329
39.8426 39.8427
k =-0.3750 0.3750-0.1250 ( 290 PWs) bands (ev):
10.6560 10.6560 13.3658 13.3658 13.9151 13.9151 15.0787 15.0787
16.1775 16.1775 18.0116 18.0116 30.1029 30.1029 34.9638 34.9638
37.6878 37.6879
10.6559 10.6559 13.3655 13.3655 13.9147 13.9147 15.0783 15.0783
16.1771 16.1771 18.0111 18.0111 30.1027 30.1027 34.9636 34.9636
37.6877 37.6877
k = 0.3750-0.3750 0.6250 ( 280 PWs) bands (ev):
11.0215 11.0215 13.4243 13.4243 14.5868 14.5868 15.3865 15.3865
17.9851 17.9851 19.8645 19.8645 24.1061 24.1061 34.5180 34.5180
36.2257 36.2258
11.0214 11.0214 13.4239 13.4239 14.5864 14.5864 15.3862 15.3862
17.9847 17.9847 19.8642 19.8642 24.1059 24.1059 34.5178 34.5178
36.2256 36.2257
k = 0.1250-0.1250 0.3750 ( 293 PWs) bands (ev):
9.7172 9.7172 13.0636 13.0636 14.0947 14.0947 15.2811 15.2811
15.9811 15.9811 17.0232 17.0232 33.4438 33.4438 36.9107 36.9108
37.7518 37.7519
9.7170 9.7170 13.0633 13.0633 14.0943 14.0943 15.2808 15.2808
15.9807 15.9807 17.0227 17.0227 33.4436 33.4436 36.9106 36.9106
37.7517 37.7517
k =-0.1250 0.6250 0.1250 ( 287 PWs) bands (ev):
11.2770 11.2770 12.2071 12.2071 14.3795 14.3795 16.1374 16.1374
17.4003 17.4003 18.1227 18.1227 30.2534 30.2534 33.6755 33.6755
34.9547 34.9547
11.2767 11.2767 12.2069 12.2069 14.3792 14.3792 16.1370 16.1370
17.3999 17.3999 18.1223 18.1223 30.2533 30.2533 33.6753 33.6753
34.9544 34.9544
k = 0.6250-0.1250 0.8750 ( 282 PWs) bands (ev):
11.9828 11.9828 12.5345 12.5345 14.1079 14.1079 16.3374 16.3374
18.0300 18.0300 23.2381 23.2381 25.0570 25.0570 29.1005 29.1005
31.6891 31.6891
11.9825 11.9825 12.5342 12.5342 14.1077 14.1077 16.3369 16.3369
18.0296 18.0296 23.2379 23.2379 25.0568 25.0568 29.1003 29.1003
31.6888 31.6888
k = 0.3750 0.1250 0.6250 ( 283 PWs) bands (ev):
11.7868 11.7868 13.1463 13.1463 13.5185 13.5185 15.5902 15.5902
17.2268 17.2268 19.9026 19.9026 27.1951 27.1951 32.3808 32.3808
35.1065 35.1065
11.7866 11.7866 13.1459 13.1459 13.5182 13.5182 15.5898 15.5898
17.2264 17.2264 19.9022 19.9022 27.1949 27.1949 32.3806 32.3806
35.1062 35.1062
k =-0.1250-0.8750 0.1250 ( 282 PWs) bands (ev):
11.1480 11.1480 11.6010 11.6010 16.1699 16.1699 17.2496 17.2496
18.3271 18.3271 20.7317 20.7317 26.8284 26.8284 29.6255 29.6255
31.4590 31.4590
11.1476 11.1476 11.6008 11.6008 16.1696 16.1696 17.2491 17.2491
18.3267 18.3267 20.7314 20.7314 26.8283 26.8283 29.6252 29.6252
31.4589 31.4589
k =-0.3750 0.3750 0.3750 ( 281 PWs) bands (ev):
10.5173 10.5173 13.6304 13.6304 14.6862 14.6862 15.2559 15.2559
17.2442 17.2442 17.8044 17.8044 26.6565 26.6565 34.8525 34.8525
38.5364 38.5365
10.5172 10.5172 13.6300 13.6300 14.6858 14.6858 15.2557 15.2557
17.2438 17.2438 17.8039 17.8039 26.6563 26.6563 34.8524 34.8524
38.5364 38.5364
k = 0.3750-0.3750 1.1250 ( 280 PWs) bands (ev):
11.9608 11.9608 13.0367 13.0367 14.1269 14.1269 15.5436 15.5436
17.4180 17.4180 21.8639 21.8639 25.0705 25.0705 30.3036 30.3036
36.1572 36.1575
11.9606 11.9606 13.0363 13.0363 14.1267 14.1267 15.5431 15.5431
17.4176 17.4176 21.8636 21.8636 25.0703 25.0703 30.3034 30.3034
36.1570 36.1570
the Fermi energy is 18.0258 ev
the Fermi energy is 18.0254 ev
! total energy = -90.19953386 Ry
estimated scf accuracy < 0.00000007 Ry
smearing contrib. (-TS) = -0.00210452 Ry
internal energy E=F+TS = -90.19742934 Ry
! total energy = -90.19953391 Ry
estimated scf accuracy < 2.2E-10 Ry
smearing contrib. (-TS) = -0.00210439 Ry
internal energy E=F+TS = -90.19742952 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 17.62752747 Ry
hartree contribution = 3.80800052 Ry
xc contribution = -49.84236333 Ry
one-electron contribution = 17.62738818 Ry
hartree contribution = 3.80841012 Ry
xc contribution = -49.84263383 Ry
ewald contribution = -61.79059399 Ry
convergence has been achieved in 4 iterations
convergence has been achieved in 6 iterations
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 134.16
0.00091199 0.00000000 0.00000000 134.16 0.00 0.00
0.00000000 0.00091199 0.00000000 0.00 134.16 0.00
0.00000000 0.00000000 0.00091199 0.00 0.00 134.16
total stress (Ry/bohr**3) (kbar) P= 135.64
0.00092204 0.00000000 -0.00000000 135.64 0.00 -0.00
0.00000000 0.00092204 0.00000000 0.00 135.64 0.00
-0.00000000 0.00000000 0.00092204 -0.00 0.00 135.64
Writing output data file ./pwscf.save/
init_run : 0.12s CPU 0.13s WALL ( 1 calls)
electrons : 0.59s CPU 0.64s WALL ( 1 calls)
init_run : 0.11s CPU 0.16s WALL ( 1 calls)
electrons : 0.96s CPU 1.02s WALL ( 1 calls)
stress : 0.05s CPU 0.05s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.02s CPU 0.03s WALL ( 1 calls)
potinit : 0.00s CPU 0.01s WALL ( 1 calls)
hinit0 : 0.08s CPU 0.08s WALL ( 1 calls)
wfcinit : 0.02s CPU 0.04s WALL ( 1 calls)
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
hinit0 : 0.07s CPU 0.09s WALL ( 1 calls)
Called by electrons:
c_bands : 0.44s CPU 0.47s WALL ( 5 calls)
sum_band : 0.10s CPU 0.11s WALL ( 5 calls)
v_of_rho : 0.01s CPU 0.01s WALL ( 5 calls)
newd : 0.04s CPU 0.05s WALL ( 5 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 5 calls)
c_bands : 0.71s CPU 0.76s WALL ( 7 calls)
sum_band : 0.17s CPU 0.18s WALL ( 7 calls)
v_of_rho : 0.02s CPU 0.02s WALL ( 7 calls)
newd : 0.07s CPU 0.07s WALL ( 7 calls)
mix_rho : 0.01s CPU 0.01s WALL ( 7 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 120 calls)
cegterg : 0.42s CPU 0.45s WALL ( 50 calls)
Called by sum_band:
sum_band:bec : 0.02s CPU 0.02s WALL ( 50 calls)
addusdens : 0.03s CPU 0.03s WALL ( 5 calls)
init_us_2 : 0.00s CPU 0.00s WALL ( 160 calls)
cegterg : 0.69s CPU 0.74s WALL ( 70 calls)
Called by *egterg:
h_psi : 0.23s CPU 0.25s WALL ( 195 calls)
s_psi : 0.01s CPU 0.01s WALL ( 195 calls)
g_psi : 0.00s CPU 0.00s WALL ( 135 calls)
cdiaghg : 0.15s CPU 0.16s WALL ( 175 calls)
cdiaghg : 0.18s CPU 0.20s WALL ( 279 calls)
h_psi : 0.46s CPU 0.50s WALL ( 299 calls)
s_psi : 0.01s CPU 0.01s WALL ( 299 calls)
g_psi : 0.00s CPU 0.00s WALL ( 219 calls)
Called by h_psi:
h_psi:calbec : 0.01s CPU 0.01s WALL ( 195 calls)
vloc_psi : 0.21s CPU 0.23s WALL ( 195 calls)
add_vuspsi : 0.01s CPU 0.01s WALL ( 195 calls)
h_psi:calbec : 0.01s CPU 0.02s WALL ( 299 calls)
vloc_psi : 0.44s CPU 0.47s WALL ( 299 calls)
add_vuspsi : 0.01s CPU 0.01s WALL ( 299 calls)
General routines
calbec : 0.02s CPU 0.02s WALL ( 255 calls)
fft : 0.01s CPU 0.01s WALL ( 117 calls)
ffts : 0.00s CPU 0.00s WALL ( 40 calls)
fftw : 0.21s CPU 0.23s WALL ( 11700 calls)
interpolate : 0.00s CPU 0.00s WALL ( 20 calls)
calbec : 0.02s CPU 0.02s WALL ( 379 calls)
fft : 0.02s CPU 0.04s WALL ( 161 calls)
ffts : 0.00s CPU 0.00s WALL ( 56 calls)
fftw : 0.47s CPU 0.50s WALL ( 16340 calls)
interpolate : 0.00s CPU 0.01s WALL ( 28 calls)
Parallel routines
fft_scatt_xy : 0.03s CPU 0.04s WALL ( 11857 calls)
fft_scatt_yz : 0.09s CPU 0.10s WALL ( 11857 calls)
fft_scatt_xy : 0.04s CPU 0.05s WALL ( 16557 calls)
fft_scatt_yz : 0.15s CPU 0.16s WALL ( 16557 calls)
PWSCF : 1.02s CPU 1.16s WALL
PWSCF : 1.42s CPU 1.53s WALL
This run was terminated on: 22:38:54 26Dec2019
This run was terminated on: 7:56:46 2Jun2020
=------------------------------------------------------------------------------=
JOB DONE.

241
test-suite/pw_spinorbit/benchmark.out.git.inp=spinorbit.in
View File

@ -1,14 +1,19 @@
Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:15:49
Program PWSCF v.6.5 starts on 2Jun2020 at 7:56:36
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);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Serial version
Parallel version (MPI), running on 4 processors
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 4
Fft bands division: nmany = 1
Reading input from spinorbit.in
Current dimensions of program PWSCF are:
@ -16,11 +21,18 @@
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
G-vector sticks info
Subspace diagonalization in iterative solution of the eigenvalue problem:
one sub-group per band group will be used
scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 118 55 21 1712 556 132
Max 119 56 22 1715 558 135
Sum 475 223 85 6855 2229 531
bravais-lattice index = 2
@ -32,10 +44,11 @@
number of Kohn-Sham states= 18
kinetic-energy cutoff = 30.0000 Ry
charge density cutoff = 250.0000 Ry
convergence threshold = 1.0E-06
convergence threshold = 1.0E-08
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
Exchange-correlation= SLA PZ NOGX NOGC
( 1 1 0 0 0 0 0)
Non magnetic calculation with spin-orbit
@ -54,8 +67,8 @@
PseudoPot. # 1 for Pt read from file:
/home/giannozz/trunk/espresso/test-suite/..//pseudo/Pt.rel-pz-n-rrkjus.UPF
MD5 check sum: 4baafe8ec1942611396c7a5466f52249
/home/giannozz/q-e-mio/test-suite/..//pseudo/Pt.rel-pz-n-rrkjus.UPF
MD5 check sum: 29bb1080eaf7d3d26ad87326ed34c38e
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:
@ -97,199 +110,203 @@
Smooth grid: 2229 G-vectors FFT dimensions: ( 20, 20, 20)
Estimated max dynamical RAM per process > 54.40 MB
Estimated max dynamical RAM per process > 14.98 MB
Check: negative/imaginary core charge= -0.000004 0.000000
Estimated total dynamical RAM > 59.91 MB
Check: negative core charge= -0.000004
Initial potential from superposition of free atoms
starting charge 9.99989, renormalised to 10.00000
Starting wfc are 12 randomized atomic wfcs + 6 random wfc
Starting wfcs are 12 randomized atomic wfcs + 6 random wfcs
total cpu time spent up to now is 1.3 secs
per-process dynamical memory: 11.7 Mb
total cpu time spent up to now is 0.4 secs
Self-consistent Calculation
iteration # 1 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.9
ethr = 1.00E-02, avg # of iterations = 6.5
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.30E-05, avg # of iterations = 1.8
ethr = 6.04E-05, avg # of iterations = 4.2
total cpu time spent up to now is 2.6 secs
total cpu time spent up to now is 0.8 secs
total energy = -69.48938193 Ry
Harris-Foulkes estimate = -69.49382717 Ry
estimated scf accuracy < 0.00670259 Ry
total energy = -69.48939163 Ry
estimated scf accuracy < 0.00668769 Ry
iteration # 2 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.70E-05, avg # of iterations = 2.0
ethr = 6.69E-05, avg # of iterations = 2.0
total cpu time spent up to now is 3.2 secs
total cpu time spent up to now is 0.9 secs
total energy = -69.49113570 Ry
Harris-Foulkes estimate = -69.49216790 Ry
estimated scf accuracy < 0.00173999 Ry
total energy = -69.49116672 Ry
estimated scf accuracy < 0.00167027 Ry
iteration # 3 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.74E-05, avg # of iterations = 1.9
ethr = 1.67E-05, avg # of iterations = 1.8
total cpu time spent up to now is 3.8 secs
total cpu time spent up to now is 1.1 secs
total energy = -69.49152613 Ry
Harris-Foulkes estimate = -69.49152600 Ry
estimated scf accuracy < 0.00002105 Ry
total energy = -69.49152675 Ry
estimated scf accuracy < 0.00001884 Ry
iteration # 4 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.11E-07, avg # of iterations = 2.9
ethr = 1.88E-07, avg # of iterations = 2.8
total cpu time spent up to now is 4.4 secs
total cpu time spent up to now is 1.2 secs
total energy = -69.49152945 Ry
estimated scf accuracy < 0.00000018 Ry
iteration # 5 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.75E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.3 secs
End of self-consistent calculation
k =-0.1250 0.1250 0.1250 ( 289 PWs) bands (ev):
7.8772 7.8772 13.2296 13.2296 13.4269 13.4269 14.4379 14.4379
15.9230 15.9230 16.1367 16.1367 35.3888 35.3888 36.0586 36.0586
39.4166 39.4168
7.8772 7.8772 13.2292 13.2292 13.4264 13.4264 14.4376 14.4376
15.9224 15.9224 16.1362 16.1362 35.3889 35.3889 36.0586 36.0586
39.4166 39.4166
k =-0.3750 0.3750-0.1250 ( 290 PWs) bands (ev):
10.2486 10.2486 12.9957 12.9957 13.5536 13.5536 14.7284 14.7284
15.8290 15.8290 17.6684 17.6684 29.6955 29.6955 34.5992 34.5992
37.2963 37.2964
10.2485 10.2485 12.9954 12.9954 13.5532 13.5532 14.7279 14.7279
15.8285 15.8285 17.6679 17.6679 29.6954 29.6954 34.5991 34.5991
37.2964 37.2964
k = 0.3750-0.3750 0.6250 ( 280 PWs) bands (ev):
10.6355 10.6355 13.0663 13.0663 14.2342 14.2342 15.0194 15.0194
17.6458 17.6458 19.5050 19.5050 23.6877 23.6877 34.1690 34.1691
35.7959 35.7959
10.6354 10.6354 13.0658 13.0658 14.2338 14.2338 15.0192 15.0192
17.6452 17.6452 19.5046 19.5046 23.6874 23.6874 34.1690 34.1690
35.7960 35.7961
k = 0.1250-0.1250 0.3750 ( 293 PWs) bands (ev):
9.3017 9.3017 12.6963 12.6963 13.7331 13.7331 14.9248 14.9248
15.6321 15.6321 16.6866 16.6866 33.0451 33.0451 36.5818 36.5819
37.3442 37.3443
9.3017 9.3017 12.6960 12.6960 13.7327 13.7327 14.9243 14.9243
15.6316 15.6316 16.6860 16.6860 33.0450 33.0450 36.5818 36.5819
37.3442 37.3442
k =-0.1250 0.6250 0.1250 ( 287 PWs) bands (ev):
10.8909 10.8909 11.8402 11.8402 14.0060 14.0060 15.7865 15.7865
17.0483 17.0483 17.7788 17.7788 29.8173 29.8173 33.2624 33.2625
34.5896 34.5896
10.8908 10.8908 11.8399 11.8399 14.0057 14.0057 15.7860 15.7860
17.0478 17.0478 17.7783 17.7783 29.8172 29.8172 33.2623 33.2623
34.5894 34.5895
k = 0.6250-0.1250 0.8750 ( 282 PWs) bands (ev):
11.6208 11.6208 12.1717 12.1717 13.7383 13.7383 15.9949 15.9949
17.6847 17.6847 22.8389 22.8389 24.6337 24.6337 28.6993 28.6993
31.3281 31.3281
11.6205 11.6205 12.1714 12.1714 13.7381 13.7381 15.9944 15.9944
17.6842 17.6842 22.8386 22.8386 24.6335 24.6335 28.6991 28.6991
31.3279 31.3279
k = 0.3750 0.1250 0.6250 ( 283 PWs) bands (ev):
11.4019 11.4019 12.7869 12.7869 13.1478 13.1478 15.2403 15.2403
16.8802 16.8802 19.5406 19.5406 26.7748 26.7748 31.9767 31.9767
34.7573 34.7573
11.4017 11.4017 12.7865 12.7865 13.1476 13.1476 15.2398 15.2398
16.8797 16.8797 19.5402 19.5402 26.7746 26.7746 31.9766 31.9766
34.7572 34.7572
k =-0.1250-0.8750 0.1250 ( 282 PWs) bands (ev):
10.7846 10.7846 11.2352 11.2352 15.8008 15.8008 16.9114 16.9114
17.9874 17.9874 20.3559 20.3559 26.3675 26.3675 29.2337 29.2337
31.0473 31.0473
10.7843 10.7843 11.2349 11.2349 15.8006 15.8006 16.9108 16.9108
17.9869 17.9869 20.3557 20.3557 26.3674 26.3674 29.2335 29.2335
31.0472 31.0472
k =-0.3750 0.3750 0.3750 ( 281 PWs) bands (ev):
10.1225 10.1225 13.2701 13.2701 14.3343 14.3343 14.8705 14.8705
16.9003 16.9003 17.4680 17.4680 26.2485 26.2485 34.5189 34.5189
10.1224 10.1224 13.2696 13.2696 14.3339 14.3339 14.8704 14.8704
16.8997 16.8997 17.4674 17.4674 26.2483 26.2483 34.5190 34.5190
38.0606 38.0607
k = 0.3750-0.3750 1.1250 ( 280 PWs) bands (ev):
11.5841 11.5841 12.6793 12.6793 13.7605 13.7605 15.1969 15.1969
17.0723 17.0723 21.4666 21.4666 24.6729 24.6729 29.9118 29.9118
35.7352 35.7354
11.5839 11.5839 12.6789 12.6789 13.7603 13.7603 15.1964 15.1964
17.0718 17.0718 21.4664 21.4664 24.6727 24.6727 29.9116 29.9116
35.7351 35.7351
the Fermi energy is 17.6826 ev
the Fermi energy is 17.6821 ev
! total energy = -69.49152948 Ry
Harris-Foulkes estimate = -69.49152949 Ry
estimated scf accuracy < 0.00000005 Ry
! total energy = -69.49152952 Ry
estimated scf accuracy < 2.5E-09 Ry
smearing contrib. (-TS) = -0.00212133 Ry
internal energy E=F+TS = -69.48940819 Ry
The total energy is the sum of the following terms:
one-electron contribution = 17.06723634 Ry
hartree contribution = 3.77048098 Ry
xc contribution = -28.53653129 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 17.06706281 Ry
hartree contribution = 3.77085584 Ry
xc contribution = -28.53673285 Ry
ewald contribution = -61.79059399 Ry
smearing contrib. (-TS) = -0.00212152 Ry
convergence has been achieved in 4 iterations
convergence has been achieved in 5 iterations
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -23.43
-0.00015930 0.00000000 0.00000000 -23.43 0.00 0.00
0.00000000 -0.00015930 0.00000000 0.00 -23.43 0.00
0.00000000 0.00000000 -0.00015930 0.00 0.00 -23.43
total stress (Ry/bohr**3) (kbar) P= -22.21
-0.00015097 0.00000000 0.00000000 -22.21 0.00 0.00
0.00000000 -0.00015097 -0.00000000 0.00 -22.21 -0.00
0.00000000 -0.00000000 -0.00015097 0.00 -0.00 -22.21
Writing output data file pwscf.save
init_run : 1.13s CPU 1.15s WALL ( 1 calls)
electrons : 3.01s CPU 3.15s WALL ( 1 calls)
stress : 0.50s CPU 0.57s WALL ( 1 calls)
Writing output data file ./pwscf.save/
init_run : 0.13s CPU 0.15s WALL ( 1 calls)
electrons : 0.85s CPU 0.89s WALL ( 1 calls)
stress : 0.04s CPU 0.04s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.14s CPU 0.14s WALL ( 1 calls)
potinit : 0.02s CPU 0.02s WALL ( 1 calls)
wfcinit : 0.03s CPU 0.04s WALL ( 1 calls)
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
hinit0 : 0.07s CPU 0.09s WALL ( 1 calls)
Called by electrons:
c_bands : 2.14s CPU 2.16s WALL ( 5 calls)
sum_band : 0.62s CPU 0.70s WALL ( 5 calls)
v_of_rho : 0.02s CPU 0.02s WALL ( 5 calls)
newd : 0.24s CPU 0.29s WALL ( 5 calls)
mix_rho : 0.02s CPU 0.02s WALL ( 5 calls)
c_bands : 0.65s CPU 0.68s WALL ( 6 calls)
sum_band : 0.14s CPU 0.16s WALL ( 6 calls)
v_of_rho : 0.00s CPU 0.00s WALL ( 6 calls)
newd : 0.06s CPU 0.06s WALL ( 6 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 6 calls)
Called by c_bands:
init_us_2 : 0.02s CPU 0.02s WALL ( 120 calls)
cegterg : 2.07s CPU 2.09s WALL ( 50 calls)
Called by sum_band:
sum_band:bec : 0.04s CPU 0.05s WALL ( 50 calls)
addusdens : 0.20s CPU 0.28s WALL ( 5 calls)
init_us_2 : 0.00s CPU 0.00s WALL ( 140 calls)
cegterg : 0.63s CPU 0.66s WALL ( 60 calls)
Called by *egterg:
h_psi : 1.62s CPU 1.62s WALL ( 195 calls)
s_psi : 0.07s CPU 0.08s WALL ( 195 calls)
g_psi : 0.01s CPU 0.01s WALL ( 135 calls)
cdiaghg : 0.13s CPU 0.17s WALL ( 175 calls)
cdiaghg : 0.17s CPU 0.18s WALL ( 243 calls)
h_psi : 0.43s CPU 0.44s WALL ( 263 calls)
s_psi : 0.01s CPU 0.01s WALL ( 263 calls)
g_psi : 0.00s CPU 0.00s WALL ( 193 calls)
Called by h_psi:
h_psi:pot : 1.61s CPU 1.61s WALL ( 195 calls)
h_psi:calbec : 0.12s CPU 0.08s WALL ( 195 calls)
vloc_psi : 1.42s CPU 1.45s WALL ( 195 calls)
add_vuspsi : 0.08s CPU 0.08s WALL ( 195 calls)
h_psi:calbec : 0.01s CPU 0.01s WALL ( 263 calls)
vloc_psi : 0.40s CPU 0.42s WALL ( 263 calls)
add_vuspsi : 0.01s CPU 0.01s WALL ( 263 calls)
General routines
calbec : 0.16s CPU 0.12s WALL ( 255 calls)
fft : 0.06s CPU 0.07s WALL ( 121 calls)
ffts : 0.02s CPU 0.01s WALL ( 40 calls)
fftw : 1.44s CPU 1.50s WALL ( 11744 calls)
interpolate : 0.03s CPU 0.03s WALL ( 40 calls)
calbec : 0.02s CPU 0.02s WALL ( 333 calls)
fft : 0.02s CPU 0.03s WALL ( 87 calls)
ffts : 0.00s CPU 0.00s WALL ( 48 calls)
fftw : 0.42s CPU 0.44s WALL ( 14528 calls)
interpolate : 0.00s CPU 0.00s WALL ( 24 calls)
Parallel routines
fft_scatt_xy : 0.04s CPU 0.04s WALL ( 14663 calls)
fft_scatt_yz : 0.13s CPU 0.14s WALL ( 14663 calls)
PWSCF : 1.32s CPU 1.38s WALL
PWSCF : 4.86s CPU 5.09s WALL
This run was terminated on: 10:15:54 12Jul2017
This run was terminated on: 7:56:37 2Jun2020
=------------------------------------------------------------------------------=
JOB DONE.

1
test-suite/pw_spinorbit/spinorbit-pbe.in
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ecutrho =250.0,
/
&electrons
conv_thr=1.0e-8
/
ATOMIC_SPECIES
Pt 79.90 Pt.rel-pbe-n-rrkjus.UPF

1
test-suite/pw_spinorbit/spinorbit.in
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@ -14,6 +14,7 @@
ecutrho =250.0,
/
&electrons
conv_thr=1.0e-8
/
ATOMIC_SPECIES
Pt 79.90 Pt.rel-pz-n-rrkjus.UPF

1
test-suite/pw_vc-relax/vc-relax1.in
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/
&ELECTRONS
conv_thr = 1.0d-7
diago_david_ndim=4
/
&IONS
/

1
test-suite/pw_vc-relax/vc-relax2.in
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/
&ELECTRONS
conv_thr = 1.0d-7
diago_david_ndim=4
/
&IONS
/

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test-suite/pw_vc-relax/vc-relax3.in
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/
&ELECTRONS
conv_thr = 1.0d-7
diago_david_ndim=4
/
&IONS
ion_dynamics='bfgs'

1
test-suite/pw_vc-relax/vc-relax4.in
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@ -14,6 +14,7 @@
/
&ELECTRONS
conv_thr = 1.0d-7
diago_david_ndim=4
/
&IONS
ion_dynamics = 'bfgs' ,

1
test-suite/pw_vc-relax/vc-relax5.in
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/
&ELECTRONS
conv_thr = 1.0d-7
diago_david_ndim = 4
/
&IONS
ion_dynamics = 'bfgs' ,

5634
test-suite/pw_workflow_relax_relax/benchmark.out.git.inp=relax1.in.args=1 Normal file
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Program PWSCF v.6.5 starts on 21May2020 at 13:41:12
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);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 1 processors
MPI processes distributed on 1 nodes
Fft bands division: nmany = 1
Reading input from relax2.in
Warning: card &CELL ignored
Warning: card CELL_DYNAMICS = 'DAMP-W' , ignored
Warning: card PRESS = 0.00 , ignored
Warning: card WMASS = 0.00700000 ignored
Warning: card / ignored
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
Atomic positions and unit cell read from directory:
./pwscf.save/
Atomic positions from file used, from input discarded
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 349 349 121 4159 4159 833
bravais-lattice index = 14
lattice parameter (alat) = 7.0103 a.u.
unit-cell volume = 245.3705 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 10.00
number of Kohn-Sham states= 9
kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 100.0000 Ry
convergence threshold = 1.0E-07
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation= SLA PZ NOGX NOGC
( 1 1 0 0 0 0 0)
nstep = 50
celldm(1)= 7.010336 celldm(2)= 1.000000 celldm(3)= 1.000000
celldm(4)= 0.495175 celldm(5)= 0.495175 celldm(6)= 0.495175
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.495175 0.868793 0.000000 )
a(3) = ( 0.495175 0.287729 0.819765 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 -0.569957 -0.403996 )
b(2) = ( 0.000000 1.151022 -0.403996 )
b(3) = ( 0.000000 0.000000 1.219862 )
PseudoPot. # 1 for As read from file:
/home/fonari/QE-builds/q-e/test-suite/..//pseudo/As.pz-bhs.UPF
MD5 check sum: 2c53d8691f3db84e0fbdf898b12bc293
Pseudo is Norm-conserving, Zval = 5.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 525 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
As 5.00 74.90000 As( 1.00)
2 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 As tau( 1) = ( 0.4874175 0.3149924 0.2055382 )
2 As tau( 2) = ( -0.4874175 -0.3149924 -0.2055382 )
number of k points= 32 Methfessel-Paxton smearing, width (Ry)= 0.0050
cart. coord. in units 2pi/alat
k( 1) = ( 0.1250000 0.0726331 0.0514837), wk = 0.0625000
k( 2) = ( 0.1250000 0.0726331 0.3564493), wk = 0.0625000
k( 3) = ( 0.1250000 0.0726331 -0.5584473), wk = 0.0625000
k( 4) = ( 0.1250000 0.0726331 -0.2534818), wk = 0.0625000
k( 5) = ( 0.1250000 0.3603885 -0.0495153), wk = 0.0625000
k( 6) = ( 0.1250000 0.3603885 0.2554502), wk = 0.0625000
k( 7) = ( 0.1250000 0.3603885 -0.6594464), wk = 0.0625000
k( 8) = ( 0.1250000 0.3603885 -0.3544809), wk = 0.0625000
k( 9) = ( 0.1250000 -0.5028777 0.2534818), wk = 0.0625000
k( 10) = ( 0.1250000 -0.5028777 0.5584473), wk = 0.0625000
k( 11) = ( 0.1250000 -0.5028777 -0.3564493), wk = 0.0625000
k( 12) = ( 0.1250000 -0.5028777 -0.0514837), wk = 0.0625000
k( 13) = ( 0.1250000 -0.2151223 0.1524828), wk = 0.0625000
k( 14) = ( 0.1250000 -0.2151223 0.4574483), wk = 0.0625000
k( 15) = ( 0.1250000 -0.2151223 -0.4574483), wk = 0.0625000
k( 16) = ( 0.1250000 -0.2151223 -0.1524828), wk = 0.0625000
k( 17) = ( 0.3750000 -0.0698561 -0.0495153), wk = 0.0625000
k( 18) = ( 0.3750000 -0.0698561 0.2554502), wk = 0.0625000
k( 19) = ( 0.3750000 -0.0698561 -0.6594464), wk = 0.0625000
k( 20) = ( 0.3750000 -0.0698561 -0.3544809), wk = 0.0625000
k( 21) = ( 0.3750000 0.2178993 -0.1505144), wk = 0.0625000
k( 22) = ( 0.3750000 0.2178993 0.1544512), wk = 0.0625000
k( 23) = ( 0.3750000 0.2178993 -0.7604454), wk = 0.0625000
k( 24) = ( 0.3750000 0.2178993 -0.4554799), wk = 0.0625000
k( 25) = ( 0.3750000 -0.6453669 0.1524828), wk = 0.0625000
k( 26) = ( 0.3750000 -0.6453669 0.4574483), wk = 0.0625000
k( 27) = ( 0.3750000 -0.6453669 -0.4574483), wk = 0.0625000
k( 28) = ( 0.3750000 -0.6453669 -0.1524828), wk = 0.0625000
k( 29) = ( 0.3750000 -0.3576115 0.0514837), wk = 0.0625000
k( 30) = ( 0.3750000 -0.3576115 0.3564493), wk = 0.0625000
k( 31) = ( 0.3750000 -0.3576115 -0.5584473), wk = 0.0625000
k( 32) = ( 0.3750000 -0.3576115 -0.2534818), wk = 0.0625000
Dense grid: 4159 G-vectors FFT dimensions: ( 24, 24, 24)
Estimated max dynamical RAM per process > 5.79 MB
Initial potential from superposition of free atoms
starting charge 9.99960, renormalised to 10.00000
Starting wfcs are 8 randomized atomic wfcs + 1 random wfcs
total cpu time spent up to now is 0.1 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.7
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 9.78E-05, avg # of iterations = 2.2
total cpu time spent up to now is 0.5 secs
total energy = -25.48970284 Ry
estimated scf accuracy < 0.00985374 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.85E-05, avg # of iterations = 1.0
total cpu time spent up to now is 0.6 secs
total energy = -25.48964725 Ry
estimated scf accuracy < 0.00077952 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.80E-06, avg # of iterations = 1.5
total cpu time spent up to now is 0.8 secs
total energy = -25.48965892 Ry
estimated scf accuracy < 0.00000101 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.01E-08, avg # of iterations = 3.7
total cpu time spent up to now is 1.0 secs
total energy = -25.48966228 Ry
estimated scf accuracy < 0.00000033 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.34E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.1 secs
End of self-consistent calculation
k = 0.1250 0.0726 0.0515 ( 531 PWs) bands (ev):
-6.3352 3.5432 7.1277 7.2498 8.0675 12.3232 12.5017 12.9546
15.0132
k = 0.1250 0.0726 0.3564 ( 522 PWs) bands (ev):
-5.1356 0.3022 5.4266 8.2392 8.6407 10.0581 10.5667 13.5637
15.7390
k = 0.1250 0.0726-0.5584 ( 520 PWs) bands (ev):
-3.4332 -2.2141 5.7185 7.0516 7.2458 10.6695 11.6000 12.1675
17.3833
k = 0.1250 0.0726-0.2535 ( 525 PWs) bands (ev):
-5.7554 1.9172 6.1842 6.4669 8.7674 10.7100 12.6749 13.5306
14.2461
k = 0.1250 0.3604-0.0495 ( 522 PWs) bands (ev):
-5.1802 0.4981 5.2773 8.1295 9.0576 9.7886 10.2930 13.6562
15.8469
k = 0.1250 0.3604 0.2555 ( 519 PWs) bands (ev):
-4.5952 0.5383 4.7669 5.3936 5.6739 12.4142 14.0412 14.2127
14.5981
k = 0.1250 0.3604-0.6594 ( 510 PWs) bands (ev):
-2.6182 -1.6021 2.7719 3.8527 7.6356 11.5499 14.1327 16.0060
16.6058
k = 0.1250 0.3604-0.3545 ( 521 PWs) bands (ev):
-4.1098 -0.6465 4.1436 5.4952 8.2311 10.4234 13.1740 14.1836
15.6970
k = 0.1250-0.5029 0.2535 ( 520 PWs) bands (ev):
-3.7043 -1.8162 5.6666 6.7050 7.6369 10.4588 11.2401 12.4188
17.4457
k = 0.1250-0.5029 0.5584 ( 510 PWs) bands (ev):
-2.7733 -1.3497 2.5898 3.8890 7.7683 11.3562 14.3573 15.7988
16.5332
k = 0.1250-0.5029-0.3564 ( 510 PWs) bands (ev):
-3.2649 -0.2119 2.2970 4.7589 5.1047 11.9268 14.9847 15.4510
17.4014
k = 0.1250-0.5029-0.0515 ( 521 PWs) bands (ev):
-4.1136 -0.6483 4.3283 5.2551 8.3469 10.3403 13.1379 14.4068
15.4043
k = 0.1250-0.2151 0.1525 ( 525 PWs) bands (ev):
-5.7621 1.9675 6.1176 6.5143 8.7558 10.6824 12.7796 13.1853
14.3724
k = 0.1250-0.2151 0.4574 ( 521 PWs) bands (ev):
-4.0346 -0.8307 4.2463 5.4334 8.3744 10.3473 13.2412 14.7328
15.1543
k = 0.1250-0.2151-0.4574 ( 521 PWs) bands (ev):
-4.0156 -0.8788 4.2925 5.4230 8.3425 10.3877 13.2841 14.5577
15.3131
k = 0.1250-0.2151-0.1525 ( 525 PWs) bands (ev):
-5.7571 1.9217 6.1754 6.5221 8.6921 10.7526 12.8317 13.2873
14.1694
k = 0.3750-0.0699-0.0495 ( 522 PWs) bands (ev):
-5.1715 0.4679 5.2272 8.3975 8.8463 9.7951 10.3344 13.7288
15.7389
k = 0.3750-0.0699 0.2555 ( 519 PWs) bands (ev):
-4.6024 0.5676 4.7919 5.3766 5.6416 12.2849 14.0801 14.2386
14.7173
k = 0.3750-0.0699-0.6594 ( 510 PWs) bands (ev):
-2.6719 -1.5303 2.7462 3.8878 7.5806 11.6156 14.0540 16.0383
16.4864
k = 0.3750-0.0699-0.3545 ( 521 PWs) bands (ev):
-4.0866 -0.7136 4.2323 5.4782 8.1252 10.5431 13.2075 14.0756
15.7913
k = 0.3750 0.2179-0.1505 ( 519 PWs) bands (ev):
-4.6344 0.7318 4.4743 5.4705 5.7472 12.1800 14.0212 14.4417
14.5410
k = 0.3750 0.2179 0.1545 ( 522 PWs) bands (ev):
-4.5319 -1.0108 7.2787 7.4289 9.0722 9.7050 10.0044 10.6823
17.8498
k = 0.3750 0.2179-0.7604 ( 520 PWs) bands (ev):
-2.8078 -2.0795 3.2703 6.2609 6.7347 11.5335 12.7579 15.3572
16.7557
k = 0.3750 0.2179-0.4555 ( 510 PWs) bands (ev):
-3.3539 0.0727 2.1294 4.9079 4.9428 11.7126 15.2424 15.4306
17.2943
k = 0.3750-0.6454 0.1525 ( 510 PWs) bands (ev):
-2.9486 -1.0902 2.6882 3.7695 7.6338 11.4150 13.9843 16.2201
16.3570
k = 0.3750-0.6454 0.4574 ( 520 PWs) bands (ev):
-2.9453 -1.9030 3.2722 6.0354 6.9337 11.4545 12.6343 15.6354
17.0190
k = 0.3750-0.6454-0.4574 ( 520 PWs) bands (ev):
-2.8872 -1.9703 3.2184 6.1005 6.9554 11.4326 12.6986 15.6338
16.9264
k = 0.3750-0.6454-0.1525 ( 510 PWs) bands (ev):
-2.9021 -1.1695 2.7173 3.7539 7.6773 11.3596 14.0657 16.2245
16.4298
k = 0.3750-0.3576 0.0515 ( 521 PWs) bands (ev):
-4.1079 -0.6670 4.3815 5.2341 8.2634 10.4311 13.1322 14.3429
15.4670
k = 0.3750-0.3576 0.3564 ( 510 PWs) bands (ev):
-3.3132 -0.0601 2.2124 4.7125 5.1375 11.8350 14.9687 15.5699
17.3486
k = 0.3750-0.3576-0.5584 ( 510 PWs) bands (ev):
-2.7524 -1.3828 2.5909 3.9076 7.7548 11.3677 14.3716 15.7911
16.5570
k = 0.3750-0.3576-0.2535 ( 520 PWs) bands (ev):
-3.6353 -1.9223 5.6306 6.7644 7.6641 10.4468 11.3099 12.4121
17.4409
the Fermi energy is 9.6513 ev
! total energy = -25.48966231 Ry
estimated scf accuracy < 0.00000005 Ry
smearing contrib. (-TS) = 0.00001514 Ry
internal energy E=F+TS = -25.48967745 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 8.52538042 Ry
hartree contribution = 0.89974887 Ry
xc contribution = -6.42947613 Ry
ewald contribution = -28.48533060 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00025438 0.00029064 0.00024194
atom 2 type 1 force = -0.00025438 -0.00029064 -0.00024194
Total force = 0.000645 Total SCF correction = 0.000131
SCF correction compared to forces is large: reduce conv_thr to get better values
BFGS Geometry Optimization
bfgs converged in 1 scf cycles and 0 bfgs steps
(criteria: energy < 1.0E-04 Ry, force < 1.0E-03 Ry/Bohr)
End of BFGS Geometry Optimization
Final energy = -25.4896623069 Ry
Begin final coordinates
ATOMIC_POSITIONS (crystal)
As 0.2248487571 0.2795264364 0.2507282460
As -0.2248487571 -0.2795264364 -0.2507282460
End final coordinates
Writing output data file ./pwscf.save/
init_run : 0.06s CPU 0.06s WALL ( 1 calls)
electrons : 0.93s CPU 0.97s WALL ( 1 calls)
forces : 0.01s CPU 0.02s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.05s CPU 0.05s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
hinit0 : 0.01s CPU 0.01s WALL ( 1 calls)
Called by electrons:
c_bands : 0.78s CPU 0.80s WALL ( 6 calls)
sum_band : 0.14s CPU 0.15s WALL ( 6 calls)
v_of_rho : 0.00s CPU 0.00s WALL ( 6 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 6 calls)
Called by c_bands:
init_us_2 : 0.02s CPU 0.02s WALL ( 448 calls)
cegterg : 0.76s CPU 0.78s WALL ( 192 calls)
Called by *egterg:
cdiaghg : 0.07s CPU 0.07s WALL ( 643 calls)
h_psi : 0.67s CPU 0.69s WALL ( 707 calls)
g_psi : 0.00s CPU 0.00s WALL ( 483 calls)
Called by h_psi:
h_psi:calbec : 0.01s CPU 0.01s WALL ( 707 calls)
vloc_psi : 0.65s CPU 0.67s WALL ( 707 calls)
add_vuspsi : 0.01s CPU 0.01s WALL ( 707 calls)
General routines
calbec : 0.01s CPU 0.01s WALL ( 835 calls)
fft : 0.00s CPU 0.00s WALL ( 20 calls)
ffts : 0.00s CPU 0.00s WALL ( 6 calls)
fftw : 0.68s CPU 0.70s WALL ( 11004 calls)
Parallel routines
PWSCF : 1.08s CPU 1.39s WALL
This run was terminated on: 13:41:14 21May2020
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=

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&CONTROL
calculation = "relax" ,
dt = 150
/
&SYSTEM
ibrav = 14,
A = 3.70971016 ,
B = 3.70971016 ,
C = 3.70971016 ,
cosAB = 0.49517470 ,
cosAC = 0.49517470 ,
cosBC = 0.49517470 ,
nat = 2 ,
ntyp = 1 ,
ecutwfc = 25.0 ,
nbnd = 9 ,
occupations = 'smearing' ,
smearing = 'mp' ,
degauss = 0.005
/
&ELECTRONS
conv_thr = 1.0d-7
/
&IONS
ion_positions = 'from_file'
/
&CELL
cell_dynamics = 'damp-w' ,
press = 0.00 ,
wmass = 0.00700000
/
ATOMIC_SPECIES
As 74.90000 As.pz-bhs.UPF
ATOMIC_POSITIONS crystal
As 0.290010 0.290010 0.290010
As -0.290010 -0.290010 -0.290010
K_POINTS automatic
4 4 4 1 1 1

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&CONTROL
calculation = "relax" ,
dt = 150
/
&SYSTEM
ibrav = 14,
A = 3.70971016 ,
B = 3.70971016 ,
C = 3.70971016 ,
cosAB = 0.49517470 ,
cosAC = 0.49517470 ,
cosBC = 0.49517470 ,
nat = 2 ,
ntyp = 1 ,
ecutwfc = 25.0 ,
nbnd = 9 ,
occupations = 'smearing' ,
smearing = 'mp' ,
degauss = 0.005
/
&ELECTRONS
conv_thr = 1.0d-7
/
&IONS
ion_positions = 'from_file'
/
&CELL
cell_dynamics = 'damp-w' ,
press = 0.00 ,
wmass = 0.00700000
/
ATOMIC_SPECIES
As 74.90000 As.pz-bhs.UPF
ATOMIC_POSITIONS crystal
As 0.290010 0.290010 0.290010
As -0.290010 -0.290010 -0.290010
K_POINTS automatic
4 4 4 1 1 1

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Program PWSCF v.6.5 starts on 22May2020 at 10:48: 5
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 1 processors
MPI processes distributed on 1 nodes
Fft bands division: nmany = 1
Reading input from dos2.in
Warning: card &CELL ignored
Warning: card CELL_DYNAMICS = 'DAMP-W' , ignored
Warning: card PRESS = 0.00 , ignored
Warning: card WMASS = 0.00700000 ignored
Warning: card / ignored
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
Atomic positions and unit cell read from directory:
./pwscf.save/
Atomic positions from file used, from input discarded
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 349 349 121 4159 4159 833
bravais-lattice index = 14
lattice parameter (alat) = 7.0103 a.u.
unit-cell volume = 245.3705 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 10.00
number of Kohn-Sham states= 9
kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 100.0000 Ry
Exchange-correlation= SLA PZ NOGX NOGC
( 1 1 0 0 0 0 0)
celldm(1)= 7.010336 celldm(2)= 1.000000 celldm(3)= 1.000000
celldm(4)= 0.495175 celldm(5)= 0.495175 celldm(6)= 0.495175
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.495175 0.868793 0.000000 )
a(3) = ( 0.495175 0.287729 0.819765 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 -0.569957 -0.403996 )
b(2) = ( 0.000000 1.151022 -0.403996 )
b(3) = ( 0.000000 0.000000 1.219862 )
PseudoPot. # 1 for As read from file:
/home/fonari/QE-builds/q-e/test-suite/..//pseudo/As.pz-bhs.UPF
MD5 check sum: 2c53d8691f3db84e0fbdf898b12bc293
Pseudo is Norm-conserving, Zval = 5.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 525 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
As 5.00 74.90000 As( 1.00)
2 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 As tau( 1) = ( 0.5772212 0.3354030 0.2377400 )
2 As tau( 2) = ( -0.5772212 -0.3354030 -0.2377400 )
number of k points= 32 Methfessel-Paxton smearing, width (Ry)= 0.0050
cart. coord. in units 2pi/alat
k( 1) = ( 0.1250000 0.0726331 0.0514837), wk = 0.0625000
k( 2) = ( 0.1250000 0.0726331 0.3564493), wk = 0.0625000
k( 3) = ( 0.1250000 0.0726331 -0.5584473), wk = 0.0625000
k( 4) = ( 0.1250000 0.0726331 -0.2534818), wk = 0.0625000
k( 5) = ( 0.1250000 0.3603885 -0.0495153), wk = 0.0625000
k( 6) = ( 0.1250000 0.3603885 0.2554502), wk = 0.0625000
k( 7) = ( 0.1250000 0.3603885 -0.6594464), wk = 0.0625000
k( 8) = ( 0.1250000 0.3603885 -0.3544809), wk = 0.0625000
k( 9) = ( 0.1250000 -0.5028777 0.2534818), wk = 0.0625000
k( 10) = ( 0.1250000 -0.5028777 0.5584473), wk = 0.0625000
k( 11) = ( 0.1250000 -0.5028777 -0.3564493), wk = 0.0625000
k( 12) = ( 0.1250000 -0.5028777 -0.0514837), wk = 0.0625000
k( 13) = ( 0.1250000 -0.2151223 0.1524828), wk = 0.0625000
k( 14) = ( 0.1250000 -0.2151223 0.4574483), wk = 0.0625000
k( 15) = ( 0.1250000 -0.2151223 -0.4574483), wk = 0.0625000
k( 16) = ( 0.1250000 -0.2151223 -0.1524828), wk = 0.0625000
k( 17) = ( 0.3750000 -0.0698561 -0.0495153), wk = 0.0625000
k( 18) = ( 0.3750000 -0.0698561 0.2554502), wk = 0.0625000
k( 19) = ( 0.3750000 -0.0698561 -0.6594464), wk = 0.0625000
k( 20) = ( 0.3750000 -0.0698561 -0.3544809), wk = 0.0625000
k( 21) = ( 0.3750000 0.2178993 -0.1505144), wk = 0.0625000
k( 22) = ( 0.3750000 0.2178993 0.1544512), wk = 0.0625000
k( 23) = ( 0.3750000 0.2178993 -0.7604454), wk = 0.0625000
k( 24) = ( 0.3750000 0.2178993 -0.4554799), wk = 0.0625000
k( 25) = ( 0.3750000 -0.6453669 0.1524828), wk = 0.0625000
k( 26) = ( 0.3750000 -0.6453669 0.4574483), wk = 0.0625000
k( 27) = ( 0.3750000 -0.6453669 -0.4574483), wk = 0.0625000
k( 28) = ( 0.3750000 -0.6453669 -0.1524828), wk = 0.0625000
k( 29) = ( 0.3750000 -0.3576115 0.0514837), wk = 0.0625000
k( 30) = ( 0.3750000 -0.3576115 0.3564493), wk = 0.0625000
k( 31) = ( 0.3750000 -0.3576115 -0.5584473), wk = 0.0625000
k( 32) = ( 0.3750000 -0.3576115 -0.2534818), wk = 0.0625000
Dense grid: 4159 G-vectors FFT dimensions: ( 24, 24, 24)
Estimated max dynamical RAM per process > 2.33 MB
Message from routine read_rhog:
Conversion: Gamma charge to K charge
Plus vectors done
Search of minus vectors is going to take a while
The potential is recalculated from file :
./pwscf.save/charge-density
Starting wfcs are 8 randomized atomic wfcs + 1 random wfcs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.00E-09, avg # of iterations = 15.0
total cpu time spent up to now is 0.7 secs
End of band structure calculation
k = 0.1250 0.0726 0.0515 ( 531 PWs) bands (ev):
-6.1920 5.6800 6.8985 6.8985 8.9227 11.8156 12.3546 12.3547
16.9024
k = 0.1250 0.0726 0.3564 ( 522 PWs) bands (ev):
-5.0990 1.3197 5.9948 6.5438 9.8539 11.4141 12.3839 14.1196
16.2164
k = 0.1250 0.0726-0.5584 ( 520 PWs) bands (ev):
-3.4960 -1.6139 5.6127 6.7629 8.5104 11.5275 13.2248 14.4504
18.1451
k = 0.1250 0.0726-0.2535 ( 525 PWs) bands (ev):
-5.5631 2.2924 5.8215 7.9911 9.2266 11.3003 13.2730 14.7434
15.6214
k = 0.1250 0.3604-0.0495 ( 522 PWs) bands (ev):
-5.0990 1.3197 5.9948 6.5438 9.8539 11.4141 12.3840 14.1196
16.2164
k = 0.1250 0.3604 0.2555 ( 519 PWs) bands (ev):
-4.6904 2.1650 4.1179 5.0681 8.1228 10.8136 14.4748 14.5562
17.5845
k = 0.1250 0.3604-0.6594 ( 510 PWs) bands (ev):
-2.9239 -0.9093 2.8967 4.8346 8.8610 12.2127 13.7272 16.4487
18.1813
k = 0.1250 0.3604-0.3545 ( 521 PWs) bands (ev):
-3.8747 -0.5346 3.6325 7.3255 8.6042 12.8743 13.7158 13.9048
16.8116
k = 0.1250-0.5029 0.2535 ( 520 PWs) bands (ev):
-3.4960 -1.6139 5.6127 6.7629 8.5104 11.5275 13.2248 14.4503
18.1451
k = 0.1250-0.5029 0.5584 ( 510 PWs) bands (ev):
-2.9240 -0.9093 2.8967 4.8345 8.8610 12.2127 13.7272 16.4487
18.1813
k = 0.1250-0.5029-0.3564 ( 510 PWs) bands (ev):
-3.1415 -0.6495 4.3883 4.4534 6.6068 10.3608 16.8447 18.4230
19.3543
k = 0.1250-0.5029-0.0515 ( 521 PWs) bands (ev):
-3.8747 -0.5346 3.6325 7.3255 8.6042 12.8743 13.7158 13.9048
16.8116
k = 0.1250-0.2151 0.1525 ( 525 PWs) bands (ev):
-5.5631 2.2924 5.8215 7.9911 9.2266 11.3003 13.2730 14.7435
15.6214
k = 0.1250-0.2151 0.4574 ( 521 PWs) bands (ev):
-3.8747 -0.5346 3.6325 7.3255 8.6043 12.8743 13.7158 13.9048
16.8116
k = 0.1250-0.2151-0.4574 ( 521 PWs) bands (ev):
-3.8747 -0.5346 3.6325 7.3255 8.6042 12.8743 13.7158 13.9049
16.8116
k = 0.1250-0.2151-0.1525 ( 525 PWs) bands (ev):
-5.5631 2.2923 5.8215 7.9911 9.2266 11.3003 13.2729 14.7434
15.6214
k = 0.3750-0.0699-0.0495 ( 522 PWs) bands (ev):
-5.0990 1.3196 5.9948 6.5438 9.8540 11.4141 12.3839 14.1196
16.2164
k = 0.3750-0.0699 0.2555 ( 519 PWs) bands (ev):
-4.6904 2.1651 4.1178 5.0680 8.1228 10.8136 14.4748 14.5562
17.5845
k = 0.3750-0.0699-0.6594 ( 510 PWs) bands (ev):
-2.9240 -0.9093 2.8967 4.8346 8.8610 12.2127 13.7272 16.4487
18.1813
k = 0.3750-0.0699-0.3545 ( 521 PWs) bands (ev):
-3.8747 -0.5346 3.6325 7.3255 8.6043 12.8743 13.7158 13.9049
16.8116
k = 0.3750 0.2179-0.1505 ( 519 PWs) bands (ev):
-4.6904 2.1651 4.1178 5.0681 8.1228 10.8136 14.4748 14.5562
17.5845
k = 0.3750 0.2179 0.1545 ( 522 PWs) bands (ev):
-4.9926 1.6288 6.7786 6.7786 7.8803 10.6526 10.6527 13.0173
17.5979
k = 0.3750 0.2179-0.7604 ( 520 PWs) bands (ev):
-3.9436 0.9067 2.8660 5.5764 8.0573 12.5155 12.8169 15.1824
18.1883
k = 0.3750 0.2179-0.4555 ( 510 PWs) bands (ev):
-3.1415 -0.6495 4.3883 4.4533 6.6068 10.3608 16.8447 18.4230
19.3543
k = 0.3750-0.6454 0.1525 ( 510 PWs) bands (ev):
-2.9240 -0.9093 2.8967 4.8345 8.8610 12.2127 13.7272 16.4487
18.1813
k = 0.3750-0.6454 0.4574 ( 520 PWs) bands (ev):
-3.9436 0.9068 2.8660 5.5764 8.0573 12.5155 12.8169 15.1824
18.1883
k = 0.3750-0.6454-0.4574 ( 520 PWs) bands (ev):
-3.9436 0.9067 2.8660 5.5764 8.0573 12.5155 12.8169 15.1824
18.1883
k = 0.3750-0.6454-0.1525 ( 510 PWs) bands (ev):
-2.9239 -0.9093 2.8967 4.8346 8.8610 12.2127 13.7272 16.4487
18.1813
k = 0.3750-0.3576 0.0515 ( 521 PWs) bands (ev):
-3.8747 -0.5346 3.6325 7.3255 8.6043 12.8743 13.7158 13.9049
16.8116
k = 0.3750-0.3576 0.3564 ( 510 PWs) bands (ev):
-3.1415 -0.6495 4.3883 4.4533 6.6068 10.3608 16.8447 18.4230
19.3543
k = 0.3750-0.3576-0.5584 ( 510 PWs) bands (ev):
-2.9239 -0.9093 2.8967 4.8346 8.8610 12.2127 13.7272 16.4487
18.1813
k = 0.3750-0.3576-0.2535 ( 520 PWs) bands (ev):
-3.4960 -1.6139 5.6127 6.7629 8.5105 11.5275 13.2248 14.4504
18.1451
the Fermi energy is 10.3035 ev
(compare with: 10.4540 eV, computed in scf)
Writing output data file ./pwscf.save/
init_run : 0.02s CPU 0.02s WALL ( 1 calls)
electrons : 0.61s CPU 0.63s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
hinit0 : 0.01s CPU 0.01s WALL ( 1 calls)
Called by electrons:
c_bands : 0.61s CPU 0.62s WALL ( 1 calls)
v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 32 calls)
cegterg : 0.56s CPU 0.57s WALL ( 32 calls)
Called by *egterg:
cdiaghg : 0.08s CPU 0.08s WALL ( 513 calls)
h_psi : 0.46s CPU 0.47s WALL ( 545 calls)
g_psi : 0.00s CPU 0.00s WALL ( 481 calls)
Called by h_psi:
h_psi:calbec : 0.01s CPU 0.01s WALL ( 545 calls)
vloc_psi : 0.44s CPU 0.45s WALL ( 545 calls)
add_vuspsi : 0.01s CPU 0.01s WALL ( 545 calls)
General routines
calbec : 0.01s CPU 0.01s WALL ( 545 calls)
fft : 0.00s CPU 0.00s WALL ( 3 calls)
fftw : 0.39s CPU 0.40s WALL ( 6298 calls)
davcio : 0.00s CPU 0.00s WALL ( 64 calls)
Parallel routines
PWSCF : 0.69s CPU 0.98s WALL
This run was terminated on: 10:48: 6 22May2020
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=

245
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@ -0,0 +1,245 @@
Program PWSCF v.6.5 starts on 22May2020 at 10:48: 5
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 1 processors
MPI processes distributed on 1 nodes
Fft bands division: nmany = 1
Reading input from scf1.in
Warning: card &CELL ignored
Warning: card CELL_DYNAMICS = 'DAMP-W' , ignored
Warning: card PRESS = 0.00 , ignored
Warning: card WMASS = 0.00700000 ignored
Warning: card / ignored
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
gamma-point specific algorithms are used
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 349 349 85 4159 4159 531
bravais-lattice index = 14
lattice parameter (alat) = 7.0103 a.u.
unit-cell volume = 245.3705 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 10.00
number of Kohn-Sham states= 9
kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 100.0000 Ry
convergence threshold = 1.0E-07
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation= SLA PZ NOGX NOGC
( 1 1 0 0 0 0 0)
celldm(1)= 7.010336 celldm(2)= 1.000000 celldm(3)= 1.000000
celldm(4)= 0.495175 celldm(5)= 0.495175 celldm(6)= 0.495175
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.495175 0.868793 0.000000 )
a(3) = ( 0.495175 0.287729 0.819765 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 -0.569957 -0.403996 )
b(2) = ( 0.000000 1.151022 -0.403996 )
b(3) = ( 0.000000 0.000000 1.219862 )
PseudoPot. # 1 for As read from file:
/home/fonari/QE-builds/q-e/test-suite/..//pseudo/As.pz-bhs.UPF
MD5 check sum: 2c53d8691f3db84e0fbdf898b12bc293
Pseudo is Norm-conserving, Zval = 5.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 525 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
As 5.00 74.90000 As( 1.00)
2 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 As tau( 1) = ( 0.5772212 0.3354030 0.2377400 )
2 As tau( 2) = ( -0.5772212 -0.3354030 -0.2377400 )
number of k points= 1 Methfessel-Paxton smearing, width (Ry)= 0.0050
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
Dense grid: 2080 G-vectors FFT dimensions: ( 24, 24, 24)
Estimated max dynamical RAM per process > 2.26 MB
Initial potential from superposition of free atoms
starting charge 9.99960, renormalised to 10.00000
Starting wfcs are 8 randomized atomic wfcs + 1 random wfcs
total cpu time spent up to now is 0.1 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.0
total cpu time spent up to now is 0.1 secs
total energy = -24.19781575 Ry
estimated scf accuracy < 0.23931276 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.39E-03, avg # of iterations = 1.0
total cpu time spent up to now is 0.1 secs
total energy = -24.20690866 Ry
estimated scf accuracy < 0.01023369 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.02E-04, avg # of iterations = 3.0
total cpu time spent up to now is 0.1 secs
total energy = -24.20971495 Ry
estimated scf accuracy < 0.00042843 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.28E-06, avg # of iterations = 2.0
total cpu time spent up to now is 0.1 secs
total energy = -24.20939892 Ry
estimated scf accuracy < 0.00033644 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.36E-06, avg # of iterations = 1.0
total cpu time spent up to now is 0.1 secs
total energy = -24.20943254 Ry
estimated scf accuracy < 0.00075289 Ry
iteration # 6 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.36E-06, avg # of iterations = 1.0
total cpu time spent up to now is 0.1 secs
total energy = -24.20950037 Ry
estimated scf accuracy < 0.00000209 Ry
iteration # 7 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.09E-08, avg # of iterations = 3.0
total cpu time spent up to now is 0.1 secs
total energy = -24.20950209 Ry
estimated scf accuracy < 0.00000062 Ry
iteration # 8 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.22E-09, avg # of iterations = 1.0
total cpu time spent up to now is 0.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 266 PWs) bands (ev):
-6.3754 6.8170 6.9481 6.9481 9.7892 10.5113 12.6712 12.6713
17.1045
the Fermi energy is 10.4540 ev
! total energy = -24.20950208 Ry
estimated scf accuracy < 0.00000008 Ry
smearing contrib. (-TS) = 0.00028990 Ry
internal energy E=F+TS = -24.20979198 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 8.54215113 Ry
hartree contribution = 1.95045750 Ry
xc contribution = -6.81687165 Ry
ewald contribution = -27.88552896 Ry
convergence has been achieved in 8 iterations
Writing output data file ./pwscf.save/
init_run : 0.01s CPU 0.01s WALL ( 1 calls)
electrons : 0.03s CPU 0.04s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
hinit0 : 0.01s CPU 0.01s WALL ( 1 calls)
Called by electrons:
c_bands : 0.02s CPU 0.02s WALL ( 8 calls)
sum_band : 0.00s CPU 0.00s WALL ( 8 calls)
v_of_rho : 0.00s CPU 0.00s WALL ( 9 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 8 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 17 calls)
regterg : 0.02s CPU 0.02s WALL ( 8 calls)
Called by *egterg:
rdiaghg : 0.00s CPU 0.00s WALL ( 24 calls)
h_psi : 0.01s CPU 0.02s WALL ( 25 calls)
g_psi : 0.00s CPU 0.00s WALL ( 16 calls)
Called by h_psi:
h_psi:calbec : 0.00s CPU 0.00s WALL ( 25 calls)
vloc_psi : 0.01s CPU 0.01s WALL ( 25 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 25 calls)
General routines
calbec : 0.00s CPU 0.00s WALL ( 25 calls)
fft : 0.00s CPU 0.00s WALL ( 26 calls)
ffts : 0.00s CPU 0.00s WALL ( 8 calls)
fftw : 0.01s CPU 0.02s WALL ( 248 calls)
Parallel routines
PWSCF : 0.08s CPU 0.14s WALL
This run was terminated on: 10:48: 5 22May2020
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=

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&CONTROL
calculation = "nscf" ,
dt = 150
/
&SYSTEM
ibrav = 14,
A = 3.70971016 ,
B = 3.70971016 ,
C = 3.70971016 ,
cosAB = 0.49517470 ,
cosAC = 0.49517470 ,
cosBC = 0.49517470 ,
nat = 2 ,
ntyp = 1 ,
ecutwfc = 25.0 ,
nbnd = 9 ,
occupations = 'smearing' ,
smearing = 'mp' ,
degauss = 0.005
/
&ELECTRONS
conv_thr = 1.0d-7
/
&CELL
cell_dynamics = 'damp-w' ,
press = 0.00 ,
wmass = 0.00700000
/
ATOMIC_SPECIES
As 74.90000 As.pz-bhs.UPF
ATOMIC_POSITIONS crystal
As 0.290010 0.290010 0.290010
As -0.290010 -0.290010 -0.290010
K_POINTS automatic
4 4 4 1 1 1

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&CONTROL
calculation = "scf" ,
dt = 150
/
&SYSTEM
ibrav = 14,
A = 3.70971016 ,
B = 3.70971016 ,
C = 3.70971016 ,
cosAB = 0.49517470 ,
cosAC = 0.49517470 ,
cosBC = 0.49517470 ,
nat = 2 ,
ntyp = 1 ,
ecutwfc = 25.0 ,
nbnd = 9 ,
occupations = 'smearing' ,
smearing = 'mp' ,
degauss = 0.005
/
&ELECTRONS
conv_thr = 1.0d-7
/
&CELL
cell_dynamics = 'damp-w' ,
press = 0.00 ,
wmass = 0.00700000
/
ATOMIC_SPECIES
As 74.90000 As.pz-bhs.UPF
ATOMIC_POSITIONS crystal
As 0.290010 0.290010 0.290010
As -0.290010 -0.290010 -0.290010
K_POINTS gamma

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Program PWSCF v.6.5 starts on 22May2020 at 10:45:36
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);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 1 processors
MPI processes distributed on 1 nodes
Fft bands division: nmany = 1
Reading input from dos2.in
Warning: card &CELL ignored
Warning: card CELL_DYNAMICS = 'DAMP-W' , ignored
Warning: card PRESS = 0.00 , ignored
Warning: card WMASS = 0.00700000 ignored
Warning: card / ignored
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
Atomic positions and unit cell read from directory:
./pwscf.save/
Atomic positions from file used, from input discarded
File ./pwscf.update deleted, as requested
File ./pwscf.md deleted, as requested
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 601 601 183 9193 9193 1571
bravais-lattice index = 14
lattice parameter (alat) = 7.0103 a.u.
unit-cell volume = 544.2071 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 10.00
number of Kohn-Sham states= 9
kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 100.0000 Ry
Exchange-correlation= SLA PZ NOGX NOGC
( 1 1 0 0 0 0 0)
celldm(1)= 7.010336 celldm(2)= 1.000000 celldm(3)= 1.000000
celldm(4)= 0.495175 celldm(5)= 0.495175 celldm(6)= 0.495175
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.379287 -0.275694 -0.213288 )
a(2) = ( 0.502806 0.995280 -0.147282 )
a(3) = ( 0.488651 0.166075 0.952828 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 0.615845 -0.348858 -0.255027 )
b(2) = ( 0.143876 0.897977 -0.230300 )
b(3) = ( 0.160095 0.060712 0.956822 )
PseudoPot. # 1 for As read from file:
/home/fonari/QE-builds/q-e/test-suite/..//pseudo/As.pz-bhs.UPF
MD5 check sum: 2c53d8691f3db84e0fbdf898b12bc293
Pseudo is Norm-conserving, Zval = 5.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 525 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
As 5.00 74.90000 As( 1.00)
2 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 As tau( 1) = ( 0.3046372 0.3540930 0.2446296 )
2 As tau( 2) = ( -0.3046372 -0.3540930 -0.2446296 )
number of k points= 32 Methfessel-Paxton smearing, width (Ry)= 0.0050
cart. coord. in units 2pi/alat
k( 1) = ( 0.1149770 0.0762289 0.0589368), wk = 0.0625000
k( 2) = ( 0.1550007 0.0914070 0.2981424), wk = 0.0625000
k( 3) = ( 0.0349296 0.0458728 -0.4194742), wk = 0.0625000
k( 4) = ( 0.0749533 0.0610508 -0.1802687), wk = 0.0625000
k( 5) = ( 0.1509460 0.3007232 0.0013617), wk = 0.0625000
k( 6) = ( 0.1909697 0.3159013 0.2405673), wk = 0.0625000
k( 7) = ( 0.0708986 0.2703671 -0.4770494), wk = 0.0625000
k( 8) = ( 0.1109223 0.2855451 -0.2378438), wk = 0.0625000
k( 9) = ( 0.0430390 -0.3727597 0.1740871), wk = 0.0625000
k( 10) = ( 0.0830627 -0.3575816 0.4132926), wk = 0.0625000
k( 11) = ( -0.0370084 -0.4031159 -0.3043240), wk = 0.0625000
k( 12) = ( 0.0030153 -0.3879378 -0.0651185), wk = 0.0625000
k( 13) = ( 0.0790080 -0.1482654 0.1165120), wk = 0.0625000
k( 14) = ( 0.1190317 -0.1330873 0.3557175), wk = 0.0625000
k( 15) = ( -0.0010394 -0.1786216 -0.3618991), wk = 0.0625000
k( 16) = ( 0.0389843 -0.1634435 -0.1226936), wk = 0.0625000
k( 17) = ( 0.2689384 -0.0109857 -0.0048199), wk = 0.0625000
k( 18) = ( 0.3089621 0.0041924 0.2343857), wk = 0.0625000
k( 19) = ( 0.1888910 -0.0413418 -0.4832310), wk = 0.0625000
k( 20) = ( 0.2289147 -0.0261637 -0.2440254), wk = 0.0625000
k( 21) = ( 0.3049074 0.2135087 -0.0623950), wk = 0.0625000
k( 22) = ( 0.3449311 0.2286867 0.1768105), wk = 0.0625000
k( 23) = ( 0.2248600 0.1831525 -0.5408061), wk = 0.0625000
k( 24) = ( 0.2648837 0.1983306 -0.3016006), wk = 0.0625000
k( 25) = ( 0.1970004 -0.4599743 0.1103304), wk = 0.0625000
k( 26) = ( 0.2370241 -0.4447962 0.3495359), wk = 0.0625000
k( 27) = ( 0.1169530 -0.4903304 -0.3680807), wk = 0.0625000
k( 28) = ( 0.1569767 -0.4751523 -0.1288752), wk = 0.0625000
k( 29) = ( 0.2329694 -0.2354800 0.0527552), wk = 0.0625000
k( 30) = ( 0.2729931 -0.2203019 0.2919608), wk = 0.0625000
k( 31) = ( 0.1529220 -0.2658361 -0.4256559), wk = 0.0625000
k( 32) = ( 0.1929457 -0.2506580 -0.1864503), wk = 0.0625000
Dense grid: 9193 G-vectors FFT dimensions: ( 32, 25, 25)
Estimated max dynamical RAM per process > 4.35 MB
Message from routine read_rhog:
Conversion: Gamma charge to K charge
Plus vectors done
Search of minus vectors is going to take a while
The potential is recalculated from file :
./pwscf.save/charge-density
Starting wfcs are 8 randomized atomic wfcs + 1 random wfcs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.00E-09, avg # of iterations = 24.0
total cpu time spent up to now is 1.6 secs
End of band structure calculation
k = 0.1150 0.0762 0.0589 ( 1146 PWs) bands (ev):
-18.7580 -13.1902 -9.4217 -7.7240 -5.3816 -3.1161 -2.4882 -1.6391
5.3180
k = 0.1550 0.0914 0.2981 ( 1151 PWs) bands (ev):
-17.9244 -15.2945 -8.8834 -7.2052 -4.6818 -3.3777 -2.7241 -1.2447
4.5096
k = 0.0349 0.0459-0.4195 ( 1150 PWs) bands (ev):
-17.6472 -15.8563 -9.0977 -5.4102 -4.4604 -3.8089 -3.0999 -1.9602
3.3417
k = 0.0750 0.0611-0.1803 ( 1145 PWs) bands (ev):
-18.6561 -13.8538 -8.7124 -7.3641 -5.2946 -3.0528 -2.3496 -1.9217
2.8395
k = 0.1509 0.3007 0.0014 ( 1148 PWs) bands (ev):
-18.2666 -14.6255 -9.4175 -6.7396 -4.8958 -3.6437 -2.4586 -1.2440
4.7802
k = 0.1910 0.3159 0.2406 ( 1149 PWs) bands (ev):
-17.5632 -15.4230 -10.2066 -7.9892 -4.4071 -2.8495 -1.3850 -0.0747
5.2894
k = 0.0709 0.2704-0.4770 ( 1148 PWs) bands (ev):
-17.0365 -16.2764 -10.2161 -7.0106 -3.9232 -3.5178 -1.7112 0.0070
3.9652
k = 0.1109 0.2855-0.2378 ( 1142 PWs) bands (ev):
-18.0954 -15.1364 -9.3247 -5.3539 -4.7054 -3.8723 -2.8032 -1.9657
3.4949
k = 0.0430-0.3728 0.1741 ( 1148 PWs) bands (ev):
-18.0953 -15.1376 -9.3232 -5.3536 -4.7185 -3.8695 -2.7806 -1.9666
3.4865
k = 0.0831-0.3576 0.4133 ( 1149 PWs) bands (ev):
-17.0379 -16.2746 -10.2170 -7.0100 -3.8888 -3.5524 -1.7113 0.0078
3.9698
k =-0.0370-0.4031-0.3043 ( 1143 PWs) bands (ev):
-17.5600 -15.4250 -10.2088 -7.9917 -4.4766 -2.8124 -1.3844 -0.0747
5.4466
k = 0.0030-0.3879-0.0651 ( 1143 PWs) bands (ev):
-18.2644 -14.6272 -9.4193 -6.7411 -4.9542 -3.6461 -2.4195 -1.2419
4.7910
k = 0.0790-0.1483 0.1165 ( 1141 PWs) bands (ev):
-18.6562 -13.8535 -8.7130 -7.3632 -5.2925 -3.0522 -2.3501 -1.9209
2.8433
k = 0.1190-0.1331 0.3557 ( 1153 PWs) bands (ev):
-17.6489 -15.8538 -9.1004 -5.4098 -4.4269 -3.8107 -3.1412 -1.9590
3.3558
k =-0.0010-0.1786-0.3619 ( 1150 PWs) bands (ev):
-17.9215 -15.2971 -8.8856 -7.2069 -4.7516 -3.3787 -2.6740 -1.2437
4.5108
k = 0.0390-0.1634-0.1227 ( 1147 PWs) bands (ev):
-18.7563 -13.1927 -9.4245 -7.7219 -5.4291 -3.1176 -2.4874 -1.6076
5.3200
k = 0.2689-0.0110-0.0048 ( 1145 PWs) bands (ev):
-18.7543 -13.1902 -9.4214 -7.7263 -5.4797 -3.1188 -2.4901 -1.6365
5.3338
k = 0.3090 0.0042 0.2344 ( 1153 PWs) bands (ev):
-17.9220 -15.2931 -8.8841 -7.2060 -4.7401 -3.3802 -2.7497 -1.2441
4.5295
k = 0.1889-0.0413-0.4832 ( 1149 PWs) bands (ev):
-17.6437 -15.8563 -9.0991 -5.4103 -4.5388 -3.8059 -3.1029 -1.9608
3.3444
k = 0.2289-0.0262-0.2440 ( 1146 PWs) bands (ev):
-18.6519 -13.8551 -8.7130 -7.3651 -5.4017 -3.0536 -2.3533 -1.9030
2.8471
k = 0.3049 0.2135-0.0624 ( 1150 PWs) bands (ev):
-18.2642 -14.6240 -9.4178 -6.7408 -4.9572 -3.6450 -2.4866 -1.2437
4.7881
k = 0.3449 0.2287 0.1768 ( 1156 PWs) bands (ev):
-17.5624 -15.4224 -10.2023 -7.9887 -4.4255 -2.8760 -1.3877 -0.0762
5.0391
k = 0.2249 0.1832-0.5408 ( 1160 PWs) bands (ev):
-17.0347 -16.2769 -10.2137 -7.0068 -3.9606 -3.5256 -1.7141 0.0056
3.9526
k = 0.2649 0.1983-0.3016 ( 1140 PWs) bands (ev):
-18.0925 -15.1356 -9.3257 -5.3579 -4.7748 -3.8702 -2.8153 -1.9677
3.4942
k = 0.1970-0.4600 0.1103 ( 1158 PWs) bands (ev):
-18.0926 -15.1372 -9.3243 -5.3578 -4.7890 -3.8676 -2.7912 -1.9687
3.4855
k = 0.2370-0.4448 0.3495 ( 1158 PWs) bands (ev):
-17.0363 -16.2749 -10.2146 -7.0062 -3.9289 -3.5568 -1.7140 0.0063
3.9567
k = 0.1170-0.4903-0.3681 ( 1155 PWs) bands (ev):
-17.5592 -15.4245 -10.2043 -7.9915 -4.4945 -2.8398 -1.3873 -0.0767
5.1715
k = 0.1570-0.4752-0.1289 ( 1142 PWs) bands (ev):
-18.2618 -14.6257 -9.4197 -6.7422 -5.0139 -3.6480 -2.4475 -1.2414
4.7963
k = 0.2330-0.2355 0.0528 ( 1150 PWs) bands (ev):
-18.6521 -13.8550 -8.7136 -7.3644 -5.4000 -3.0533 -2.3537 -1.9025
2.8505
k = 0.2730-0.2203 0.2920 ( 1146 PWs) bands (ev):
-17.6453 -15.8538 -9.1016 -5.4099 -4.5058 -3.8074 -3.1447 -1.9599
3.3584
k = 0.1529-0.2658-0.4257 ( 1156 PWs) bands (ev):
-17.9192 -15.2959 -8.8864 -7.2079 -4.8081 -3.3823 -2.7001 -1.2432
4.5269
k = 0.1929-0.2507-0.1865 ( 1152 PWs) bands (ev):
-18.7527 -13.1931 -9.4243 -7.7243 -5.5254 -3.1206 -2.4895 -1.6046
5.3312
the Fermi energy is -3.8927 ev
(compare with: 0.8583 eV, computed in scf)
Writing output data file ./pwscf.save/
init_run : 0.04s CPU 0.04s WALL ( 1 calls)
electrons : 1.38s CPU 1.40s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.01s CPU 0.02s WALL ( 1 calls)
hinit0 : 0.02s CPU 0.02s WALL ( 1 calls)
Called by electrons:
c_bands : 1.38s CPU 1.40s WALL ( 1 calls)
v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 32 calls)
cegterg : 1.29s CPU 1.30s WALL ( 51 calls)
Called by *egterg:
cdiaghg : 0.11s CPU 0.11s WALL ( 800 calls)
h_psi : 1.10s CPU 1.11s WALL ( 851 calls)
g_psi : 0.01s CPU 0.01s WALL ( 768 calls)
Called by h_psi:
h_psi:calbec : 0.02s CPU 0.02s WALL ( 851 calls)
vloc_psi : 1.05s CPU 1.06s WALL ( 851 calls)
add_vuspsi : 0.02s CPU 0.02s WALL ( 851 calls)
General routines
calbec : 0.02s CPU 0.02s WALL ( 851 calls)
fft : 0.00s CPU 0.00s WALL ( 3 calls)
fftw : 0.95s CPU 0.96s WALL ( 8064 calls)
davcio : 0.00s CPU 0.01s WALL ( 64 calls)
Parallel routines
PWSCF : 1.55s CPU 2.48s WALL
This run was terminated on: 10:45:38 22May2020
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=

6196
test-suite/pw_workflow_vc-relax_dos/benchmark.out.git.inp=vc-relax1.in.args=1 Normal file
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35
test-suite/pw_workflow_vc-relax_dos/dos2.in Normal file
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&CONTROL
calculation = "nscf" ,
dt = 150
/
&SYSTEM
ibrav = 14,
A = 3.70971016 ,
B = 3.70971016 ,
C = 3.70971016 ,
cosAB = 0.49517470 ,
cosAC = 0.49517470 ,
cosBC = 0.49517470 ,
nat = 2 ,
ntyp = 1 ,
ecutwfc = 25.0 ,
nbnd = 9 ,
occupations = 'smearing' ,
smearing = 'mp' ,
degauss = 0.005
/
&ELECTRONS
conv_thr = 1.0d-7
/
&CELL
cell_dynamics = 'damp-w' ,
press = 0.00 ,
wmass = 0.00700000
/
ATOMIC_SPECIES
As 74.90000 As.pz-bhs.UPF
ATOMIC_POSITIONS crystal
As 0.290010 0.290010 0.290010
As -0.290010 -0.290010 -0.290010
K_POINTS automatic
4 4 4 1 1 1

37
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&CONTROL
calculation = "vc-relax" ,
dt = 150
/
&SYSTEM
ibrav = 14,
A = 3.70971016 ,
B = 3.70971016 ,
C = 3.70971016 ,
cosAB = 0.49517470 ,
cosAC = 0.49517470 ,
cosBC = 0.49517470 ,
nat = 2 ,
ntyp = 1 ,
ecutwfc = 25.0 ,
nbnd = 9 ,
occupations = 'smearing' ,
smearing = 'mp' ,
degauss = 0.005
/
&ELECTRONS
conv_thr = 1.0d-7
/
&IONS
ion_positions = 'from_file'
/
&CELL
cell_dynamics = 'damp-w' ,
press = 0.00 ,
wmass = 0.00700000
/
ATOMIC_SPECIES
As 74.90000 As.pz-bhs.UPF
ATOMIC_POSITIONS crystal
As 0.290010 0.290010 0.290010
As -0.290010 -0.290010 -0.290010
K_POINTS gamma

417
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@ -0,0 +1,417 @@
Program PWSCF v.6.5 starts on 21May2020 at 14:29:36
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);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 1 processors
MPI processes distributed on 1 nodes
Fft bands division: nmany = 1
Reading input from scf2.in
Warning: card &CELL ignored
Warning: card CELL_DYNAMICS = 'DAMP-W' , ignored
Warning: card PRESS = 0.00 , ignored
Warning: card WMASS = 0.00700000 ignored
Warning: card / ignored
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
Atomic positions and unit cell read from directory:
./pwscf.save/
Atomic positions from file used, from input discarded
File ./pwscf.update deleted, as requested
File ./pwscf.md deleted, as requested
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 601 601 183 9193 9193 1571
bravais-lattice index = 14
lattice parameter (alat) = 7.0103 a.u.
unit-cell volume = 544.2071 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 10.00
number of Kohn-Sham states= 9
kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 100.0000 Ry
convergence threshold = 1.0E-07
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation= SLA PZ NOGX NOGC
( 1 1 0 0 0 0 0)
celldm(1)= 7.010336 celldm(2)= 1.000000 celldm(3)= 1.000000
celldm(4)= 0.495175 celldm(5)= 0.495175 celldm(6)= 0.495175
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.379287 -0.275694 -0.213288 )
a(2) = ( 0.502806 0.995280 -0.147282 )
a(3) = ( 0.488651 0.166075 0.952828 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 0.615845 -0.348858 -0.255027 )
b(2) = ( 0.143876 0.897977 -0.230300 )
b(3) = ( 0.160095 0.060712 0.956822 )
PseudoPot. # 1 for As read from file:
/home/fonari/QE-builds/q-e/test-suite/..//pseudo/As.pz-bhs.UPF
MD5 check sum: 2c53d8691f3db84e0fbdf898b12bc293
Pseudo is Norm-conserving, Zval = 5.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 525 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
As 5.00 74.90000 As( 1.00)
2 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 As tau( 1) = ( 0.3046372 0.3540930 0.2446296 )
2 As tau( 2) = ( -0.3046372 -0.3540930 -0.2446296 )
number of k points= 32 Methfessel-Paxton smearing, width (Ry)= 0.0050
cart. coord. in units 2pi/alat
k( 1) = ( 0.1149770 0.0762289 0.0589368), wk = 0.0625000
k( 2) = ( 0.1550007 0.0914070 0.2981424), wk = 0.0625000
k( 3) = ( 0.0349296 0.0458728 -0.4194742), wk = 0.0625000
k( 4) = ( 0.0749533 0.0610508 -0.1802687), wk = 0.0625000
k( 5) = ( 0.1509460 0.3007232 0.0013617), wk = 0.0625000
k( 6) = ( 0.1909697 0.3159013 0.2405673), wk = 0.0625000
k( 7) = ( 0.0708986 0.2703671 -0.4770494), wk = 0.0625000
k( 8) = ( 0.1109223 0.2855451 -0.2378438), wk = 0.0625000
k( 9) = ( 0.0430390 -0.3727597 0.1740871), wk = 0.0625000
k( 10) = ( 0.0830627 -0.3575816 0.4132926), wk = 0.0625000
k( 11) = ( -0.0370084 -0.4031159 -0.3043240), wk = 0.0625000
k( 12) = ( 0.0030153 -0.3879378 -0.0651185), wk = 0.0625000
k( 13) = ( 0.0790080 -0.1482654 0.1165120), wk = 0.0625000
k( 14) = ( 0.1190317 -0.1330873 0.3557175), wk = 0.0625000
k( 15) = ( -0.0010394 -0.1786216 -0.3618991), wk = 0.0625000
k( 16) = ( 0.0389843 -0.1634435 -0.1226936), wk = 0.0625000
k( 17) = ( 0.2689384 -0.0109857 -0.0048199), wk = 0.0625000
k( 18) = ( 0.3089621 0.0041924 0.2343857), wk = 0.0625000
k( 19) = ( 0.1888910 -0.0413418 -0.4832310), wk = 0.0625000
k( 20) = ( 0.2289147 -0.0261637 -0.2440254), wk = 0.0625000
k( 21) = ( 0.3049074 0.2135087 -0.0623950), wk = 0.0625000
k( 22) = ( 0.3449311 0.2286867 0.1768105), wk = 0.0625000
k( 23) = ( 0.2248600 0.1831525 -0.5408061), wk = 0.0625000
k( 24) = ( 0.2648837 0.1983306 -0.3016006), wk = 0.0625000
k( 25) = ( 0.1970004 -0.4599743 0.1103304), wk = 0.0625000
k( 26) = ( 0.2370241 -0.4447962 0.3495359), wk = 0.0625000
k( 27) = ( 0.1169530 -0.4903304 -0.3680807), wk = 0.0625000
k( 28) = ( 0.1569767 -0.4751523 -0.1288752), wk = 0.0625000
k( 29) = ( 0.2329694 -0.2354800 0.0527552), wk = 0.0625000
k( 30) = ( 0.2729931 -0.2203019 0.2919608), wk = 0.0625000
k( 31) = ( 0.1529220 -0.2658361 -0.4256559), wk = 0.0625000
k( 32) = ( 0.1929457 -0.2506580 -0.1864503), wk = 0.0625000
Dense grid: 9193 G-vectors FFT dimensions: ( 32, 25, 25)
Estimated max dynamical RAM per process > 11.93 MB
Initial potential from superposition of free atoms
starting charge 9.99960, renormalised to 10.00000
Starting wfcs are 8 randomized atomic wfcs + 1 random wfcs
total cpu time spent up to now is 0.2 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 5.1
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 9.42E-05, avg # of iterations = 3.3
total cpu time spent up to now is 0.9 secs
total energy = -25.38551090 Ry
estimated scf accuracy < 0.00956235 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.56E-05, avg # of iterations = 1.0
total cpu time spent up to now is 1.1 secs
total energy = -25.38549486 Ry
estimated scf accuracy < 0.00066410 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.64E-06, avg # of iterations = 2.3
total cpu time spent up to now is 1.4 secs
total energy = -25.38552041 Ry
estimated scf accuracy < 0.00000411 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.11E-08, avg # of iterations = 3.5
total cpu time spent up to now is 1.7 secs
total energy = -25.38552768 Ry
estimated scf accuracy < 0.00000097 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.70E-09, avg # of iterations = 1.9
total cpu time spent up to now is 1.9 secs
End of self-consistent calculation
k = 0.1150 0.0762 0.0589 ( 1146 PWs) bands (ev):
-11.5009 -5.8820 -2.3611 -1.0243 -0.6346 3.1982 3.3040 4.0998
4.8354
k = 0.1550 0.0914 0.2981 ( 1151 PWs) bands (ev):
-10.7237 -7.7919 -2.1799 -0.2864 -0.2263 1.9317 2.5171 5.7169
6.2803
k = 0.0349 0.0459-0.4195 ( 1150 PWs) bands (ev):
-10.4395 -8.4120 -2.4565 -0.1757 1.4635 1.5794 3.1951 4.4601
6.6579
k = 0.0750 0.0611-0.1803 ( 1145 PWs) bands (ev):
-11.3832 -6.6232 -1.7854 -1.0086 -0.1866 2.8445 3.9492 4.4524
5.1422
k = 0.1509 0.3007 0.0014 ( 1148 PWs) bands (ev):
-10.8404 -7.7543 -2.0685 -0.3562 0.0822 1.9160 2.8441 5.5472
6.0485
k = 0.1910 0.3159 0.2406 ( 1149 PWs) bands (ev):
-10.2363 -8.0192 -3.4457 -1.7476 0.0989 1.8343 5.4015 6.5294
7.4759
k = 0.0709 0.2704-0.4770 ( 1148 PWs) bands (ev):
-9.5029 -9.1396 -3.6300 -0.5800 0.6294 0.9385 5.6773 6.3287
7.4783
k = 0.1109 0.2855-0.2378 ( 1142 PWs) bands (ev):
-10.5950 -8.3223 -2.2985 -0.1633 1.3897 2.0054 3.0350 4.6696
6.1523
k = 0.0430-0.3728 0.1741 ( 1148 PWs) bands (ev):
-10.5904 -8.3341 -2.2856 -0.2798 1.5949 2.0040 3.0407 4.6646
6.6069
k = 0.0831-0.3576 0.4133 ( 1149 PWs) bands (ev):
-9.5078 -9.1350 -3.6312 -0.5789 0.7326 0.8469 5.6711 6.3259
7.4748
k =-0.0370-0.4031-0.3043 ( 1143 PWs) bands (ev):
-10.2168 -8.0312 -3.4606 -1.7610 -0.2741 2.0251 5.4465 6.9566
7.4669
k = 0.0030-0.3879-0.0651 ( 1143 PWs) bands (ev):
-10.8246 -7.7680 -2.0823 -0.7130 0.0706 2.1707 2.8687 5.8382
6.9194
k = 0.0790-0.1483 0.1165 ( 1141 PWs) bands (ev):
-11.3833 -6.6250 -1.7849 -1.0058 -0.1827 2.8744 3.9462 4.4535
5.1371
k = 0.1190-0.1331 0.3557 ( 1153 PWs) bands (ev):
-10.4462 -8.3998 -2.4705 -0.0272 1.3699 1.4708 3.1928 4.4600
6.2506
k =-0.0010-0.1786-0.3619 ( 1150 PWs) bands (ev):
-10.7069 -7.8064 -2.1946 -0.6310 -0.2601 2.1829 2.5434 6.1521
6.9795
k = 0.0390-0.1634-0.1227 ( 1147 PWs) bands (ev):
-11.4897 -5.8969 -2.3816 -1.2824 -0.6241 3.2837 3.4297 4.1040
5.5740
k = 0.2689-0.0110-0.0048 ( 1145 PWs) bands (ev):
-11.4775 -5.8817 -2.3591 -1.5223 -0.6497 3.2429 3.2887 4.0822
6.5118
k = 0.3090 0.0042 0.2344 ( 1153 PWs) bands (ev):
-10.7088 -7.7823 -2.1851 -0.5738 -0.2553 1.7691 2.5223 6.1190
6.7528
k = 0.1889-0.0413-0.4832 ( 1149 PWs) bands (ev):
-10.4194 -8.4103 -2.4649 -0.5556 1.4469 1.5687 3.2093 4.4640
7.3009
k = 0.2289-0.0262-0.2440 ( 1146 PWs) bands (ev):
-11.3571 -6.6300 -1.7894 -1.5239 -0.1943 2.9296 3.9445 4.4297
7.1913
k = 0.3049 0.2135-0.0624 ( 1150 PWs) bands (ev):
-10.8255 -7.7430 -2.0733 -0.6698 0.0769 1.7243 2.8493 5.8144
6.6895
k = 0.3449 0.2287 0.1768 ( 1156 PWs) bands (ev):
-10.2315 -8.0134 -3.4154 -1.7483 0.0114 1.7067 5.3948 6.5967
6.8119
k = 0.2249 0.1832-0.5408 ( 1160 PWs) bands (ev):
-9.4870 -9.1452 -3.6173 -0.5553 0.4588 0.8806 5.6618 6.2579
7.4790
k = 0.2649 0.1983-0.3016 ( 1140 PWs) bands (ev):
-10.5758 -8.3181 -2.3069 -0.5402 1.2843 2.0053 3.0455 4.6738
7.2598
k = 0.1970-0.4600 0.1103 ( 1158 PWs) bands (ev):
-10.5715 -8.3301 -2.2937 -0.6558 1.5335 2.0064 3.0516 4.6619
7.3922
k = 0.2370-0.4448 0.3495 ( 1158 PWs) bands (ev):
-9.4922 -9.1401 -3.6186 -0.5541 0.5031 0.8496 5.6546 6.2710
7.4720
k = 0.1170-0.4903-0.3681 ( 1155 PWs) bands (ev):
-10.2120 -8.0255 -3.4306 -1.7598 -0.3491 1.8769 5.4184 7.1092
7.2928
k = 0.1570-0.4752-0.1289 ( 1142 PWs) bands (ev):
-10.8094 -7.7570 -2.0866 -0.9765 0.0652 1.9559 2.8643 5.8574
7.9386
k = 0.2330-0.2355 0.0528 ( 1150 PWs) bands (ev):
-11.3574 -6.6320 -1.7882 -1.5230 -0.1904 2.9621 3.9413 4.4306
7.1887
k = 0.2730-0.2203 0.2920 ( 1146 PWs) bands (ev):
-10.4261 -8.3981 -2.4789 -0.4199 1.3084 1.4705 3.2055 4.4747
7.2018
k = 0.1529-0.2658-0.4257 ( 1156 PWs) bands (ev):
-10.6919 -7.7971 -2.1995 -0.8882 -0.2672 1.9928 2.5435 6.1756
7.9279
k = 0.1929-0.2507-0.1865 ( 1152 PWs) bands (ev):
-11.4662 -5.8969 -2.3797 -1.7228 -0.6394 3.2661 3.4546 4.0846
7.8925
the Fermi energy is 1.4166 ev
! total energy = -25.38552780 Ry
estimated scf accuracy < 0.00000003 Ry
smearing contrib. (-TS) = -0.00000152 Ry
internal energy E=F+TS = -25.38552628 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = -5.93230640 Ry
hartree contribution = 5.29205959 Ry
xc contribution = -5.99919698 Ry
ewald contribution = -18.74608250 Ry
convergence has been achieved in 5 iterations
Writing output data file ./pwscf.save/
init_run : 0.13s CPU 0.13s WALL ( 1 calls)
electrons : 1.69s CPU 1.74s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.09s CPU 0.09s WALL ( 1 calls)
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
hinit0 : 0.02s CPU 0.02s WALL ( 1 calls)
Called by electrons:
c_bands : 1.41s CPU 1.43s WALL ( 6 calls)
sum_band : 0.27s CPU 0.27s WALL ( 6 calls)
v_of_rho : 0.00s CPU 0.00s WALL ( 6 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 6 calls)
Called by c_bands:
init_us_2 : 0.04s CPU 0.04s WALL ( 416 calls)
cegterg : 1.37s CPU 1.39s WALL ( 192 calls)
Called by *egterg:
cdiaghg : 0.08s CPU 0.08s WALL ( 708 calls)
h_psi : 1.25s CPU 1.27s WALL ( 772 calls)
g_psi : 0.01s CPU 0.01s WALL ( 548 calls)
Called by h_psi:
h_psi:calbec : 0.02s CPU 0.02s WALL ( 772 calls)
vloc_psi : 1.20s CPU 1.22s WALL ( 772 calls)
add_vuspsi : 0.02s CPU 0.02s WALL ( 772 calls)
General routines
calbec : 0.02s CPU 0.02s WALL ( 772 calls)
fft : 0.00s CPU 0.00s WALL ( 18 calls)
ffts : 0.00s CPU 0.00s WALL ( 6 calls)
fftw : 1.29s CPU 1.31s WALL ( 11022 calls)
Parallel routines
PWSCF : 1.92s CPU 3.09s WALL
This run was terminated on: 14:29:39 21May2020
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=

6196
test-suite/pw_workflow_vc-relax_scf/benchmark.out.git.inp=vc-relax1.in.args=1 Normal file
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File diff suppressed because it is too large Load Diff

38
test-suite/pw_workflow_vc-relax_scf/scf2.in Normal file
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@ -0,0 +1,38 @@
&CONTROL
calculation = "scf" ,
dt = 150
/
&SYSTEM
ibrav = 14,
A = 3.70971016 ,
B = 3.70971016 ,
C = 3.70971016 ,
cosAB = 0.49517470 ,
cosAC = 0.49517470 ,
cosBC = 0.49517470 ,
nat = 2 ,
ntyp = 1 ,
ecutwfc = 25.0 ,
nbnd = 9 ,
occupations = 'smearing' ,
smearing = 'mp' ,
degauss = 0.005
/
&ELECTRONS
conv_thr = 1.0d-7
/
&IONS
ion_positions = 'from_file'
/
&CELL
cell_dynamics = 'damp-w' ,
press = 0.00 ,
wmass = 0.00700000
/
ATOMIC_SPECIES
As 74.90000 As.pz-bhs.UPF
ATOMIC_POSITIONS crystal
As 0.290010 0.290010 0.290010
As -0.290010 -0.290010 -0.290010
K_POINTS automatic
4 4 4 1 1 1

37
test-suite/pw_workflow_vc-relax_scf/vc-relax1.in Normal file
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@ -0,0 +1,37 @@
&CONTROL
calculation = "vc-relax" ,
dt = 150
/
&SYSTEM
ibrav = 14,
A = 3.70971016 ,
B = 3.70971016 ,
C = 3.70971016 ,
cosAB = 0.49517470 ,
cosAC = 0.49517470 ,
cosBC = 0.49517470 ,
nat = 2 ,
ntyp = 1 ,
ecutwfc = 25.0 ,
nbnd = 9 ,
occupations = 'smearing' ,
smearing = 'mp' ,
degauss = 0.005
/
&ELECTRONS
conv_thr = 1.0d-7
/
&IONS
ion_positions = 'from_file'
/
&CELL
cell_dynamics = 'damp-w' ,
press = 0.00 ,
wmass = 0.00700000
/
ATOMIC_SPECIES
As 74.90000 As.pz-bhs.UPF
ATOMIC_POSITIONS crystal
As 0.290010 0.290010 0.290010
As -0.290010 -0.290010 -0.290010
K_POINTS gamma

8
test-suite/run-cp.sh
View File

@ -20,13 +20,13 @@ if [ $QE_USE_MPI == 1 ]; then
# -nd n number of processors for linear algebra
# (or -ndiag, -northo)
#
export PARA_POSTFIX=" -nk 1 -nd 1 -nb 1 -nt 1 "
export PARA_SUFFIX=" -nk 1 -nd 1 -nb 1 -nt 1 "
else
unset PARA_PREFIX
unset PARA_POSTFIX
unset PARA_SUFFIX
fi
echo ' RUNNING ',${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/cp.x ${PARA_POSTFIX} "$@"
${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/cp.x ${PARA_POSTFIX} "$@"
echo ' RUNNING ',${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/cp.x ${PARA_SUFFIX} "$@"
${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/cp.x ${PARA_SUFFIX} "$@"
rm -f input_tmp.in

4
test-suite/run-epw.sh
View File

@ -62,8 +62,8 @@ elif [[ "$1" == "5" ]]
then
echo "Removing restart files ..."
echo "Running EPW ..."
###### rm *.Fin_restart1 *.Fin_restartcb1 restart_ibte.fmt
rm restart_ibte.fmt
###### rm *.Fin_restart1 *.Fin_restartcb1 restart.fmt
rm restart.fmt
echo "${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/epw.x ${PARA_SUFFIX} -input $2 > $3 2> $4"
${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/epw.x ${PARA_SUFFIX} -input $2 > $3 2> $4
if [[ -e CRASH ]]

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